# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110121101
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:11:01:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:01:  >>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:01:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:11:01:  **********************************************************
10.11.2023 12:11:01:  preconditioning dyson steps
10.11.2023 12:11:01:  **********************************************************
 ###################################
 ###  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 12:11:01:  **********************************************************
10.11.2023 12:11:01:   starting intercell preparation..
10.11.2023 12:11:01:  **********************************************************
10.11.2023 12:11:01:  call preconditioning_readcmoms
10.11.2023 12:11:01:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:11:01:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:11:01:  substracting bulk cmoms done
10.11.2023 12:11:01:  **********************************************************
10.11.2023 12:11:01:  done preconditioning
10.11.2023 12:11:01:  **********************************************************
10.11.2023 12:11:01:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:01:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:01:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:11:01:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:01:  ***********************************************************
10.11.2023 12:11:01:  **************  starting selfconsistency ******************
10.11.2023 12:11:01:  ***********************************************************
  Iteration Number            1
10.11.2023 12:11:01:  >>>>>>>>>>>>>>>>>>>>>  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   1055.5698153685635     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2483650384103710E-002
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1105.8874881880242     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39044922866871828     
 Born           1   3.2433412642931841E-002
 Born           2   5.0272967709136852E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   67.876106394463292     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2350523655474195E-002
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1101.8811091791979     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38952517881157966     
 Born           1   3.2300730155888822E-002
 Born           2   4.9825486358080984E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   68.890699409196458     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2133539256436888E-002
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.4412898776409     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38763214911187621     
 Born           1   3.2084328781970671E-002
 Born           2   4.9239394428678880E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   20.322494292904718     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2043876574872836E-002
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.6663130411252     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38684191503935039     
 Born           1   3.1994876194728274E-002
 Born           2   4.9028322956940994E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   4.0761085861373960     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1982441083199628E-002
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1086.8663637266563     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38638324710119615     
 Born           1   3.1933529848869401E-002
 Born           2   4.8938620640579895E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   7.2434950292143014     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1873324880063530E-002
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9027350640122     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38556885907301253     
 Born           1   3.1824571914543978E-002
 Born           2   4.8779372294939677E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   10.262299372499008     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1718886928295949E-002
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1074.8983877771791     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38441677705819977     
 Born           1   3.1670357823716244E-002
 Born           2   4.8554144125610531E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   13.072131716506140     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1522491009947369E-002
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1066.0275862747344     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38295262731396518     
 Born           1   3.1474246325660905E-002
 Born           2   4.8268017491019828E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   15.622167399575959     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1288402889812862E-002
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1055.5098890529300     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38120869257600731     
 Born           1   3.1240496804994643E-002
 Born           2   4.7927431060364565E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   17.872250040852052     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1021677768420169E-002
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1043.6035325388805     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37922269061614811     
 Born           1   3.0974156906649532E-002
 Born           2   4.7540005744710516E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   19.795033252582119     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0728018032390284E-002
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1030.5974804790230     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37703595135348367     
 Born           1   3.0680920506049945E-002
 Born           2   4.7114321676825574E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   21.378408307290552     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0413591672237793E-002
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1016.8019203302947     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37469062681091608     
 Born           1   3.0366946411527873E-002
 Born           2   4.6659630818305993E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   22.628521043180005     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0084795267088724E-002
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1002.5367289120155     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37222533113233580     
 Born           1   3.0038621724933982E-002
 Born           2   4.6185478884721211E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   23.573805765712638     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747933734446345E-002
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   988.11693026406215     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36966824885015453     
 Born           1   2.9702242104763261E-002
 Born           2   4.5701190981087995E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   24.270165855580224     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9408771507508532E-002
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   973.83340376822559     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36702631699016419     
 Born           1   2.9363563665191439E-002
 Born           2   4.5215149857928719E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   24.805988978972181     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9071886020507733E-002
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   959.92607765413959     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36426887056738055     
 Born           1   2.9027157498158034E-002
 Born           2   4.4733760413211748E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   25.301680531271877     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739727586818552E-002
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   946.54575271500767     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36130511665338089     
 Born           1   2.8695471043279332E-002
 Born           2   4.4259960268796084E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   25.891018560556194     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411273778376950E-002
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   933.69998914443136     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.35795931446799467     
 Born           1   2.8367484566737041E-002
 Born           2   4.3791122602105403E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.666629741072246     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8080199848363765E-002
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   921.17918639180675     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.35395898966945899     
 Born           1   2.8036884382666973E-002
 Born           2   4.3316258911840850E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   29.437492946063163     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732655550041174E-002
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   908.46456150396818     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34896837135036551     
 Born           1   2.7689843015619893E-002
 Born           2   4.2812674259860248E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   35.029095530629881     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345193426220864E-002
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   894.63786822479256     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34269962579224544     
 Born           1   2.7302950605845224E-002
 Born           2   4.2242847990877028E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   41.202453788663874     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884289489106462E-002
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   878.34982409728877     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.33507853333279580     
 Born           1   2.6842736428246184E-002
 Born           2   4.1553590424279238E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   47.406264025097563     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6310062011121866E-002
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   857.95002271084309     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.32635026198905887     
 Born           1   2.6269382320848689E-002
 Born           2   4.0681400238795372E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   52.814304507088700     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586999672625590E-002
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   831.88847362034289     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.31702008501245305     
 Born           1   2.5547434622926142E-002
 Born           2   3.9568659521377518E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   56.440686986909732     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701315686493665E-002
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   799.38324496810310     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.30767262673509421     
 Born           1   2.4663131170978885E-002
 Born           2   3.8190726532313171E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   57.423635107939972     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3677257350856507E-002
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   761.08141813309646     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.29880819285989380     
 Born           1   2.3640684263656002E-002
 Born           2   3.6582472338795717E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   55.369710450177564     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579583721733021E-002
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   719.23532529297222     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.29077300419624164     
 Born           1   2.2544752605673821E-002
 Born           2   3.4843981449916954E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   50.524094345509873     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1496257482560083E-002
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   677.13602512336206     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.28376684252351148     
 Born           1   2.1463158892373699E-002
 Born           2   3.3114878342287312E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   43.624990198605708     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0511220806828517E-002
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   638.11990939280872     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.27788273179002859     
 Born           1   2.0479708539986430E-002
 Born           2   3.1531569919315049E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   35.558191155155406     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9684315026012034E-002
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   604.76545262274021     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.27314820294378184     
 Born           1   1.9654142484154771E-002
 Born           2   3.0194226289184154E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   27.053084778005477     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9046681096754385E-002
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.62408697505873     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26955685914873451     
 Born           1   1.9017546740501746E-002
 Born           2   2.9157728018690399E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   18.551885501219203     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8607798229488121E-002
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   560.39389635482462     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26708926426716317     
 Born           1   1.8579381102624120E-002
 Born           2   2.8441556137835512E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   10.228807109506654     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8366062649466431E-002
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   550.26321997149330     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26572521197305171     
 Born           1   1.8338041510811962E-002
 Born           2   2.8046105803559106E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   37.284040748682074     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7488551800699297E-002
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   512.89414567831000     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26069448366890685     
 Born           1   1.7461973875171451E-002
 Born           2   2.6604504885375320E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   104.08610501566274     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5185851472908650E-002
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.98003542214860     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24570011860220342     
 Born           1   1.5163105628584148E-002
 Born           2   2.2772237892316277E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   77.719808236918269     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3798744782961277E-002
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   340.25121508162772     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23275981792356351     
 Born           1   1.3778334051368102E-002
 Born           2   2.0430769831002743E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   22.966102627186402     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262631058373775E-002
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   317.76946738328940     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22893398624645420     
 Born           1   1.3243099330226204E-002
 Born           2   1.9551785432542874E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   36.596051254602386     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2516296210879690E-002
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   290.83245727439305     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22644863115613109     
 Born           1   1.2497977004751221E-002
 Born           2   1.8343025442086555E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   40.704362217389239     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1631531646137096E-002
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.57615187060429     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22366661691928069     
 Born           1   1.1614666997847726E-002
 Born           2   1.6892194388266419E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   45.189414196948285     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0621935220646469E-002
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   249.97938748735731     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22055145700884149     
 Born           1   1.0606754963245925E-002
 Born           2   1.5210073783169997E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   49.736610629098394     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5556073250021318E-003
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   252.97695353231063     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21707082559426338     
 Born           1   9.5422398878664480E-003
 Born           2   1.3394983062626192E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   53.800436374484086     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5937369581066871E-003
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.20939668397949     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.21320025571854739     
 Born           1   8.5820425399024541E-003
 Born           2   1.1711491316435958E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   56.663628441637748     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9953472357145415E-003
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.81964089417204     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.20892698547568955     
 Born           1   7.9847165681517854E-003
 Born           2   1.0633501419809151E-005
 end RHOVAL
10.11.2023 12:11:07:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.69631640
          p =  0.65287528
          d =  9.61696498
          ns   9.61696498
          -------------------
          TOT 10.96096602
   ==========================
      2   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      3   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      4   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      5   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      6   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      7   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      8   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
      9   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
     10   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
     11   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
     12   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419
   ==========================
     13   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          -------------------
          TOT 10.95915419

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

10.11.2023 12:11:07:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:07:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.960966
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.039034

  Atom    2 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    3 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    4 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    5 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    6 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    7 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    8 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom    9 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom   10 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom   11 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom   12 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

  Atom   13 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:07:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:07:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:07:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:09:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.7542D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0013D-01
      rms-error for atom  2 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.6932D-02
      rms-error for atom  3 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.6932D-02
      rms-error for atom  4 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.6932D-02
      rms-error for atom  5 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.6932D-02
      rms-error for atom  6 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.6932D-02
      rms-error for atom  7 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.6932D-02
      rms-error for atom  8 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.6932D-02
      rms-error for atom  9 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.6932D-02
      rms-error for atom 10 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.6932D-02
      rms-error for atom 11 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.6932D-02
      rms-error for atom 12 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.6932D-02
      rms-error for atom 13 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.6932D-02
      ITERATION   1 average rms-error : v+ + v- =  1.1551D-01
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.9682944063701572E-018
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.8583652791609103E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.9952219175838565E-018
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.5743583233528371E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.9997407861979823E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.5317662582339762E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.1506040719025587E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.1057879027925351E-017
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.2285678540127111E-018
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.5092565060706579E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.6587244907597605E-018
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.8842077661178190E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.8854479085724410E-018
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.2138649941573498E-019
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.6646280495051402E-018
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.0570586888534466E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.1926114040870236E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.8529506318459007E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0555789541366585E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.2044878836134249E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.8871048801492650E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.0850665575752744E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.5063103587214012E-018
 cutting pot. ispin           1 iatom           2 ilm           5 rms   8.0716693531725659E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   7.7003300475222148E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   8.6794127464822859E-005
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.5180921248996370E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.2130291521922683E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   6.3622274150341735E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.2386402091487997E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.7147952639694368E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.7435665929404010E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.7147952639694607E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1985021731936475E-018
 cutting pot. ispin           1 iatom           2 ilm          16 rms   6.3622274150342093E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.4639957740673040E-018
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.3682269703597559E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   8.5725497969277924E-005
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.6447266433426047E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.4049993988461779E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.1895145511817425E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   5.9572213686497586E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.8939541220232621E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.8183475893813677E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.1165426706844418E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   4.3397063811317082E-005
 cutting pot. ispin           1 iatom           3 ilm           8 rms   8.0716693533401250E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   7.5165919215724496E-005
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.7201611519159832E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.6352832941767241E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.3810850141785364E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.8149021183448845E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   5.0614620549456989E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   1.2784901039321637E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.0900602557709994E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.7886838770257061E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.1644959723685375E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.2494934605706732E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2307385287964558E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   3.0308540464680380E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   8.2422535358464108E-005
 cutting pot. ispin           1 iatom           3 ilm          24 rms   8.0188860689378992E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.9685522383141924E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.1622879245989207E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   8.0716693533401283E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   4.3397063811316784E-005
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.6989922467562191E-018
 cutting pot. ispin           1 iatom           4 ilm           9 rms   7.5165919215676886E-005
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.0900602557710797E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.4920643797113206E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   5.0614620549457423E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.8149021183449431E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1873702084653822E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   1.2784901039321743E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.1995209321343578E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.3286800807241422E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   8.0188860689378721E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.4930745029102749E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   3.0308540464680461E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3964874101886749E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   8.2422535358474272E-005
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.4304375395613276E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.3268777761852701E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   6.4467574304240812E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.1459228521510785E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   4.3397063811317705E-005
 cutting pot. ispin           1 iatom           5 ilm           8 rms   8.0716693533401955E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   7.5165919215696794E-005
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.3208936976294276E-018
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.2617034952841810E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.4421331192617233E-018
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.8149021183449984E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   5.0614620549457032E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   1.2784901039320846E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.0900602557710417E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.1503058763334462E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.8597762599061660E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.8219258090511053E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.4992170789348526E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   3.0308540464680427E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   8.2422535358461709E-005
 cutting pot. ispin           1 iatom           5 ilm          24 rms   8.0188860689379412E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.8389334118033219E-018
 cutting pot. ispin           1 iatom           6 ilm           5 rms   8.0716693531726353E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.1443895304603688E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   8.6794127464831275E-005
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.1445713953129443E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.1396732503123631E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   6.3622274150341724E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.6525457101613267E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.7147952639694238E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.9714688102484352E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.7147952639692867E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.0175972088698403E-018
 cutting pot. ispin           1 iatom           6 ilm          16 rms   6.3622274150339534E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.6463367110188945E-018
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.2742286499464782E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   8.5725497969277775E-005
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.8609391966325525E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.8873273587935410E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.8413811712796289E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.1681857819530262E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   5.4740400343169339E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.5775630744004148E-018
 cutting pot. ispin           1 iatom           7 ilm           6 rms   8.0716693533401261E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   4.3397063811318017E-005
 cutting pot. ispin           1 iatom           7 ilm           8 rms   8.2410381799002219E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms   7.5165919215670475E-005
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.0900602557711415E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.1571100289988609E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   5.0614620549458192E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.8149021183449941E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.6865282608132985E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   1.2784901039322174E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.5065176423185663E-018
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.5078561762728039E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   8.0188860689378870E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.4500027833755878E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   3.0308540464679801E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.3537538610490298E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   8.2422535358474299E-005
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.3703179317342093E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.9375100145955529E-018
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.4795519029236263E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   8.0716693533402627E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   4.3397063811324685E-005
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3648505150326693E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   7.5165919215670353E-005
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.0900602557711989E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.3907963847211734E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   5.0614620549458529E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.8149021183449247E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.2691579768549131E-018
 cutting pot. ispin           1 iatom           8 ilm          15 rms   1.2784901039321065E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.8593327807491215E-018
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.9024215776591090E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   8.0188860689380266E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.5246527096993710E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   3.0308540464680983E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.1509387816391443E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   8.2422535358473933E-005
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.3900808293670895E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.3431725987691740E-018
 cutting pot. ispin           1 iatom           9 ilm           5 rms   8.0716693531726266E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.9216862964458730E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   8.6794127464832901E-005
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.9533796745719605E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.1035518865300233E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   6.3622274150341768E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.6659594481570162E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.7147952639694461E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.4378628032159713E-018
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.7147952639693750E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   8.4087826827290314E-019
 cutting pot. ispin           1 iatom           9 ilm          16 rms   6.3622274150341052E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.6553276802177248E-018
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.3816094375776323E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   8.5725497969277951E-005
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.1938847353968985E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.3005939866332189E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.5048297291069339E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.7662583371484471E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0824135741330522E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.8857798250405635E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.1958383921948561E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   4.3397063811325701E-005
 cutting pot. ispin           1 iatom          10 ilm           8 rms   8.0716693533402757E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   7.5165919215709046E-005
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.1736965460655582E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.9165481973749494E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   9.3086724671882836E-018
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.8149021183448976E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   5.0614620549457661E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   1.2784901039321133E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.0900602557710580E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   4.6156405548009603E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.6561760169500780E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   5.9239719846682849E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.3126233650338146E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   3.0308540464681007E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   8.2422535358460814E-005
 cutting pot. ispin           1 iatom          10 ilm          24 rms   8.0188860689380591E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.7186971028692441E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.3362355227273227E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   8.0716693533402378E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   4.3397063811299931E-005
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2897306990483638E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   7.5165919215670272E-005
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.0900602557712868E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.9336478283997491E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   5.0614620549459439E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.8149021183449745E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.7048838185124742E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   1.2784901039321095E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.1251585807121284E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.4800147899571446E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   8.0188860689379968E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.7375962788575011E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   3.0308540464680888E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.3946971127900102E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   8.2422535358474109E-005
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.8622570066236128E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0823855201094784E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.4562500486811863E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.2075282612740277E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   4.3397063811330865E-005
 cutting pot. ispin           1 iatom          12 ilm           8 rms   8.0716693533402540E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   7.5165919215680016E-005
 cutting pot. ispin           1 iatom          12 ilm          10 rms   8.5277878494539188E-018
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.4392730671975492E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.5541960311547512E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.8149021183448726E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   5.0614620549457802E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   1.2784901039322567E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.0900602557710699E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   6.1049814958276567E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.1505415050455345E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   8.1585851686564218E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2120466767514214E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   3.0308540464680326E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   8.2422535358455285E-005
 cutting pot. ispin           1 iatom          12 ilm          24 rms   8.0188860689379981E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.4027303670964981E-018
 cutting pot. ispin           1 iatom          13 ilm           5 rms   8.0716693531725908E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.5161469960370061E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   8.6794127464814280E-005
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.8751126138278528E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.2640281737404868E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   6.3622274150341312E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.3770830158210693E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.7147952639693967E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.1295557783863465E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.7147952639693777E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   8.4363488162546787E-019
 cutting pot. ispin           1 iatom          13 ilm          16 rms   6.3622274150341030E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.9326741414073738E-018
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.2941147536870476E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   8.5725497969277545E-005
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2699981608871792E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.4139038958530645E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.5876149685147772E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.4393165045798112E-018
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25581310 p =    -0.16984340
                                d =    -1.96326934
                                ns      0.00186538
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86744726
                                   band energy per atom :   -2.3870604704

     coulomb  contribution :   0   1434.47766498  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00015326
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.47781824

     ex.-cor. contribution :   0   -130.68604640  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00252092
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.68352548

     eff. pot. contribution     :  -2708.32401814
     total double counting contribution                 :  -1404.52972538

   Total contribution of atom  1 = -3309.39717264
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  2 = -3309.39836990
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  3 = -3309.39836990
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  4 = -3309.39836990
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  5 = -3309.39836990
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  6 = -3309.39836990
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  7 = -3309.39836990
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  8 = -3309.39836990
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  9 = -3309.39836990
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 10 = -3309.39836990
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 11 = -3309.39836990
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 12 = -3309.39836990
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 13 = -3309.39836990
                                   sum of band energies :  -31.0432186079
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.17761146
                                eV  :  -585351.14414595
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:09:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:11:09:  >>>>>>>>>>>>>>>>>>>>>  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   1054.6091546647790     
 Born           1   3.1939571003052440E-002
 Born           2   5.1053029906760195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86716879826640070     
 Born           1   3.2112544016493806E-002
 Born           2   5.2043301306101186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230297720994     
 Born           1   3.2104820890874373E-002
 Born           2   5.1930508132665223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230295710386     
 Born           1   3.2104820890882027E-002
 Born           2   5.1930508131290238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79607997525384011     
 Born           1   3.2104820890873333E-002
 Born           2   5.1930508133845499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230299308535     
 Born           1   3.2112544016491038E-002
 Born           2   5.2043301314144360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79607997520198936     
 Born           1   3.2104820890880854E-002
 Born           2   5.1930508134429958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79607997525383867     
 Born           1   3.2104820890880847E-002
 Born           2   5.1930508132476612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79607997520199425     
 Born           1   3.2112544016492890E-002
 Born           2   5.2043301314291724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230297721371     
 Born           1   3.2104820890873340E-002
 Born           2   5.1930508132511016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79607997525383678     
 Born           1   3.2104820890876698E-002
 Born           2   5.1930508134841000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230295711290     
 Born           1   3.2104820890873340E-002
 Born           2   5.1930508132512906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39804230299308180     
 Born           1   3.2112544016494993E-002
 Born           2   5.2043301303732577E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1104.9490300545904     
 Born           1   3.1939571003052440E-002
 Born           2   5.1053029906760195E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2582751042375879     
 Born           1   3.2112544016493806E-002
 Born           2   5.2043301306101186E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39804230297720994     
 Born           1   3.2104820890874373E-002
 Born           2   5.1930508132665223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39804230295710386     
 Born           1   3.2104820890882027E-002
 Born           2   5.1930508131290238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.79607997525384011     
 Born           1   3.2104820890873333E-002
 Born           2   5.1930508133845499E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39804230299308535     
 Born           1   3.2112544016491038E-002
 Born           2   5.2043301314144360E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.79607997520198936     
 Born           1   3.2104820890880854E-002
 Born           2   5.1930508134429958E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.79607997525383867     
 Born           1   3.2104820890880847E-002
 Born           2   5.1930508132476612E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.79607997520199425     
 Born           1   3.2112544016492890E-002
 Born           2   5.2043301314291724E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39804230297721371     
 Born           1   3.2104820890873340E-002
 Born           2   5.1930508132511016E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.79607997525383678     
 Born           1   3.2104820890876698E-002
 Born           2   5.1930508134841000E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39804230295711290     
 Born           1   3.2104820890873340E-002
 Born           2   5.1930508132512906E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39804230299308180     
 Born           1   3.2112544016494993E-002
 Born           2   5.2043301303732577E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   67.751402483330054     
 Born           1   3.1795167752147260E-002
 Born           2   5.0579874638587594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85372763889018277     
 Born           1   3.1967310348728913E-002
 Born           2   5.1555922964619815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484953389096     
 Born           1   3.1959768897003894E-002
 Born           2   5.1445262215573642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484951382162     
 Born           1   3.1959768897000605E-002
 Born           2   5.1445262216512764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79462508004928101     
 Born           1   3.1959768897003894E-002
 Born           2   5.1445262215571074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484954973734     
 Born           1   3.1967310348727539E-002
 Born           2   5.1555922973670579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79462507999752396     
 Born           1   3.1959768897000612E-002
 Born           2   5.1445262216792672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79462508004927868     
 Born           1   3.1959768897000307E-002
 Born           2   5.1445262216802335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79462507999752963     
 Born           1   3.1967310348728399E-002
 Born           2   5.1555922966659328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484953389501     
 Born           1   3.1959768897000612E-002
 Born           2   5.1445262217043549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79462508004927757     
 Born           1   3.1959768897000605E-002
 Born           2   5.1445262216206545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484951383095     
 Born           1   3.1959768897003887E-002
 Born           2   5.1445262215581171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39731484954973378     
 Born           1   3.1967310348729232E-002
 Born           2   5.1555922968137719E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1101.0568866023559     
 Born           1   3.1795167752147260E-002
 Born           2   5.0579874638587594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2418588841085716     
 Born           1   3.1967310348728913E-002
 Born           2   5.1555922964619815E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39731484953389096     
 Born           1   3.1959768897003894E-002
 Born           2   5.1445262215573642E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39731484951382162     
 Born           1   3.1959768897000605E-002
 Born           2   5.1445262216512764E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.79462508004928101     
 Born           1   3.1959768897003894E-002
 Born           2   5.1445262215571074E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39731484954973734     
 Born           1   3.1967310348727539E-002
 Born           2   5.1555922973670579E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.79462507999752396     
 Born           1   3.1959768897000612E-002
 Born           2   5.1445262216792672E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.79462508004927868     
 Born           1   3.1959768897000307E-002
 Born           2   5.1445262216802335E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.79462507999752963     
 Born           1   3.1967310348728399E-002
 Born           2   5.1555922966659328E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39731484953389501     
 Born           1   3.1959768897000612E-002
 Born           2   5.1445262217043549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.79462508004927757     
 Born           1   3.1959768897000605E-002
 Born           2   5.1445262216206545E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39731484951383095     
 Born           1   3.1959768897003887E-002
 Born           2   5.1445262215581171E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39731484954973378     
 Born           1   3.1967310348729232E-002
 Born           2   5.1555922968137719E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   68.639969204557985     
 Born           1   3.1548861204333346E-002
 Born           2   4.9905907100263011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82581610275492012     
 Born           1   3.1719477336370795E-002
 Born           2   5.0856415015417529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699492210525     
 Born           1   3.1712309286628264E-002
 Born           2   5.0749830673847820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699490210991     
 Born           1   3.1712309286640532E-002
 Born           2   5.0749830669906440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79172939489573546     
 Born           1   3.1712309286641351E-002
 Born           2   5.0749830667915913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699493789440     
 Born           1   3.1719477336373765E-002
 Born           2   5.0856415014706753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79172939484416727     
 Born           1   3.1712309286636202E-002
 Born           2   5.0749830670677132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79172939489573380     
 Born           1   3.1712309286630241E-002
 Born           2   5.0749830670706724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79172939484417326     
 Born           1   3.1719477336371989E-002
 Born           2   5.0856415017125486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699492210942     
 Born           1   3.1712309286637860E-002
 Born           2   5.0749830668285375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79172939489573158     
 Born           1   3.1712309286639484E-002
 Born           2   5.0749830668576267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699490211880     
 Born           1   3.1712309286635681E-002
 Born           2   5.0749830672331245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39586699493789074     
 Born           1   3.1719477336371996E-002
 Born           2   5.0856415014809759E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1092.8411835251638     
 Born           1   3.1548861204333346E-002
 Born           2   4.9905907100263011E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2078763369046635     
 Born           1   3.1719477336370795E-002
 Born           2   5.0856415015417529E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39586699492210525     
 Born           1   3.1712309286628264E-002
 Born           2   5.0749830673847820E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39586699490210991     
 Born           1   3.1712309286640532E-002
 Born           2   5.0749830669906440E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.79172939489573546     
 Born           1   3.1712309286641351E-002
 Born           2   5.0749830667915913E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39586699493789440     
 Born           1   3.1719477336373765E-002
 Born           2   5.0856415014706753E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.79172939484416727     
 Born           1   3.1712309286636202E-002
 Born           2   5.0749830670677132E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.79172939489573380     
 Born           1   3.1712309286630241E-002
 Born           2   5.0749830670706724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.79172939484417326     
 Born           1   3.1719477336371989E-002
 Born           2   5.0856415017125486E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39586699492210942     
 Born           1   3.1712309286637860E-002
 Born           2   5.0749830668285375E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.79172939489573158     
 Born           1   3.1712309286639484E-002
 Born           2   5.0749830668576267E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39586699490211880     
 Born           1   3.1712309286635681E-002
 Born           2   5.0749830672331245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39586699493789074     
 Born           1   3.1719477336371996E-002
 Born           2   5.0856415014809759E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   19.981033889145031     
 Born           1   3.1449430984972382E-002
 Born           2   4.9663599255507808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81634235325615911     
 Born           1   3.1619439250579341E-002
 Born           2   5.0605154031447320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984418224079     
 Born           1   3.1612401738800734E-002
 Born           2   5.0499985434970981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984416228481     
 Born           1   3.1612401738807597E-002
 Born           2   5.0499985437277513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79015511548058293     
 Born           1   3.1612401738800727E-002
 Born           2   5.0499985434915037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984419799980     
 Born           1   3.1619439250578162E-002
 Born           2   5.0605154027880884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79015511542911543     
 Born           1   3.1612401738807604E-002
 Born           2   5.0499985437289988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79015511548058148     
 Born           1   3.1612401738807604E-002
 Born           2   5.0499985436887316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79015511542912076     
 Born           1   3.1619439250580673E-002
 Born           2   5.0605154023634424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984418224457     
 Born           1   3.1612401738800741E-002
 Born           2   5.0499985437905239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79015511548057948     
 Born           1   3.1612401738807562E-002
 Born           2   5.0499985437929396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984416229386     
 Born           1   3.1612401738799562E-002
 Born           2   5.0499985434670942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39507984419799641     
 Born           1   3.1619439250581756E-002
 Born           2   5.0605154029002363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1428250975243     
 Born           1   3.1449430984972382E-002
 Born           2   4.9663599255507808E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.1960807303362175     
 Born           1   3.1619439250579341E-002
 Born           2   5.0605154031447320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39507984418224079     
 Born           1   3.1612401738800734E-002
 Born           2   5.0499985434970981E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39507984416228481     
 Born           1   3.1612401738807597E-002
 Born           2   5.0499985437277513E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.79015511548058293     
 Born           1   3.1612401738800727E-002
 Born           2   5.0499985434915037E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39507984419799980     
 Born           1   3.1619439250578162E-002
 Born           2   5.0605154027880884E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.79015511542911543     
 Born           1   3.1612401738807604E-002
 Born           2   5.0499985437289988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.79015511548058148     
 Born           1   3.1612401738807604E-002
 Born           2   5.0499985436887316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.79015511542912076     
 Born           1   3.1619439250580673E-002
 Born           2   5.0605154023634424E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39507984418224457     
 Born           1   3.1612401738800741E-002
 Born           2   5.0499985437905239E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.79015511548057948     
 Born           1   3.1612401738807562E-002
 Born           2   5.0499985437929396E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39507984416229386     
 Born           1   3.1612401738799562E-002
 Born           2   5.0499985434670942E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39507984419799641     
 Born           1   3.1619439250581756E-002
 Born           2   5.0605154029002363E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   3.3470257631211382     
 Born           1   3.1395207376278711E-002
 Born           2   4.9591788900173994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81945247440671232     
 Born           1   3.1565063457405639E-002
 Born           2   5.0534449016118003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534639199985     
 Born           1   3.1557992529728969E-002
 Born           2   5.0428980342728592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534637210310     
 Born           1   3.1557992529724591E-002
 Born           2   5.0428980348654007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78776617646499880     
 Born           1   3.1557992529729559E-002
 Born           2   5.0428980341996166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534640771627     
 Born           1   3.1565063457406006E-002
 Born           2   5.0534449017582814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78776617641367530     
 Born           1   3.1557992529720816E-002
 Born           2   5.0428980348409561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78776617646499714     
 Born           1   3.1557992529723293E-002
 Born           2   5.0428980349939045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78776617641368107     
 Born           1   3.1565063457405847E-002
 Born           2   5.0534449018070332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534639200373     
 Born           1   3.1557992529725958E-002
 Born           2   5.0428980342090214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78776617646499536     
 Born           1   3.1557992529723619E-002
 Born           2   5.0428980349598808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534637211192     
 Born           1   3.1557992529730433E-002
 Born           2   5.0428980339908467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39388534640771261     
 Born           1   3.1565063457405639E-002
 Born           2   5.0534449016130126E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1086.3351049818307     
 Born           1   3.1395207376278711E-002
 Born           2   4.9591788900173994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.1985844524846634     
 Born           1   3.1565063457405639E-002
 Born           2   5.0534449016118003E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39388534639199985     
 Born           1   3.1557992529728969E-002
 Born           2   5.0428980342728592E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39388534637210310     
 Born           1   3.1557992529724591E-002
 Born           2   5.0428980348654007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.78776617646499880     
 Born           1   3.1557992529729559E-002
 Born           2   5.0428980341996166E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39388534640771627     
 Born           1   3.1565063457406006E-002
 Born           2   5.0534449017582814E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.78776617641367530     
 Born           1   3.1557992529720816E-002
 Born           2   5.0428980348409561E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.78776617646499714     
 Born           1   3.1557992529723293E-002
 Born           2   5.0428980349939045E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.78776617641368107     
 Born           1   3.1565063457405847E-002
 Born           2   5.0534449018070332E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39388534639200373     
 Born           1   3.1557992529725958E-002
 Born           2   5.0428980342090214E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.78776617646499536     
 Born           1   3.1557992529723619E-002
 Born           2   5.0428980349598808E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39388534637211192     
 Born           1   3.1557992529730433E-002
 Born           2   5.0428980339908467E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39388534640771261     
 Born           1   3.1565063457405639E-002
 Born           2   5.0534449016130126E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   6.5043406940981932     
 Born           1   3.1299047911155620E-002
 Born           2   4.9464793508071838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82513000208584830     
 Born           1   3.1468637788491280E-002
 Born           2   5.0409492808675342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079097346778     
 Born           1   3.1461506254589905E-002
 Born           2   5.0303477521057326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079095367639     
 Born           1   3.1461506254593659E-002
 Born           2   5.0303477506102553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78351716595785115     
 Born           1   3.1461506254588788E-002
 Born           2   5.0303477521598079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079098910743     
 Born           1   3.1468637788499954E-002
 Born           2   5.0409492800405434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78351716590678577     
 Born           1   3.1461506254602603E-002
 Born           2   5.0303477506074702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78351716595784981     
 Born           1   3.1461506254602568E-002
 Born           2   5.0303477506033801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78351716590679077     
 Born           1   3.1468637788491287E-002
 Born           2   5.0409492808681393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079097347111     
 Born           1   3.1461506254594714E-002
 Born           2   5.0303477517404683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78351716595784793     
 Born           1   3.1461506254595199E-002
 Born           2   5.0303477506016826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079095368543     
 Born           1   3.1461506254594415E-002
 Born           2   5.0303477521194688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39176079098910399     
 Born           1   3.1468637788490995E-002
 Born           2   5.0409492808705625E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.3573365914349     
 Born           1   3.1299047911155620E-002
 Born           2   4.9464793508071838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2031740211337560     
 Born           1   3.1468637788491280E-002
 Born           2   5.0409492808675342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39176079097346778     
 Born           1   3.1461506254589905E-002
 Born           2   5.0303477521057326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.39176079095367639     
 Born           1   3.1461506254593659E-002
 Born           2   5.0303477506102553E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.78351716595785115     
 Born           1   3.1461506254588788E-002
 Born           2   5.0303477521598079E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39176079098910743     
 Born           1   3.1468637788499954E-002
 Born           2   5.0409492800405434E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.78351716590678577     
 Born           1   3.1461506254602603E-002
 Born           2   5.0303477506074702E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.78351716595784981     
 Born           1   3.1461506254602568E-002
 Born           2   5.0303477506033801E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.78351716590679077     
 Born           1   3.1468637788491287E-002
 Born           2   5.0409492808681393E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39176079097347111     
 Born           1   3.1461506254594714E-002
 Born           2   5.0303477517404683E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.78351716595784793     
 Born           1   3.1461506254595199E-002
 Born           2   5.0303477506016826E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.39176079095368543     
 Born           1   3.1461506254594415E-002
 Born           2   5.0303477521194688E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39176079098910399     
 Born           1   3.1468637788490995E-002
 Born           2   5.0409492808705625E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   9.5172948242531827     
 Born           1   3.1163286497106757E-002
 Born           2   4.9286303289004712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83351874136300708     
 Born           1   3.1332509036625225E-002
 Born           2   5.0234062771915548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678810487640     
 Born           1   3.1325288848500846E-002
 Born           2   5.0127243031029969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678808523516     
 Born           1   3.1325288848503788E-002
 Born           2   5.0127243032720294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77748930194693733     
 Born           1   3.1325288848499701E-002
 Born           2   5.0127243032941770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678812040919     
 Born           1   3.1332509036614248E-002
 Born           2   5.0234062773178041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77748930189623655     
 Born           1   3.1325288848503795E-002
 Born           2   5.0127243032418601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77748930194693555     
 Born           1   3.1325288848503205E-002
 Born           2   5.0127243033082865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77748930189624177     
 Born           1   3.1332509036614442E-002
 Born           2   5.0234062773271702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678810488000     
 Born           1   3.1325288848498771E-002
 Born           2   5.0127243037098337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77748930194693422     
 Born           1   3.1325288848503503E-002
 Born           2   5.0127243032977433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678808524432     
 Born           1   3.1325288848504121E-002
 Born           2   5.0127243031711268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38874678812040586     
 Born           1   3.1332509036625204E-002
 Born           2   5.0234062771619134E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1074.3322141059027     
 Born           1   3.1163286497106757E-002
 Born           2   4.9286303289004712E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2099971165594685     
 Born           1   3.1332509036625225E-002
 Born           2   5.0234062771915548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38874678810487640     
 Born           1   3.1325288848500846E-002
 Born           2   5.0127243031029969E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38874678808523516     
 Born           1   3.1325288848503788E-002
 Born           2   5.0127243032720294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.77748930194693733     
 Born           1   3.1325288848499701E-002
 Born           2   5.0127243032941770E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38874678812040919     
 Born           1   3.1332509036614248E-002
 Born           2   5.0234062773178041E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.77748930189623655     
 Born           1   3.1325288848503795E-002
 Born           2   5.0127243032418601E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.77748930194693555     
 Born           1   3.1325288848503205E-002
 Born           2   5.0127243033082865E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.77748930189624177     
 Born           1   3.1332509036614442E-002
 Born           2   5.0234062773271702E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38874678810488000     
 Born           1   3.1325288848498771E-002
 Born           2   5.0127243037098337E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.77748930194693422     
 Born           1   3.1325288848503503E-002
 Born           2   5.0127243032977433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38874678808524432     
 Born           1   3.1325288848504121E-002
 Born           2   5.0127243031711268E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38874678812040586     
 Born           1   3.1332509036625204E-002
 Born           2   5.0234062771619134E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   12.321608534398138     
 Born           1   3.0991253221495683E-002
 Born           2   4.9061584830614834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84482837319425141     
 Born           1   3.1160025876284601E-002
 Born           2   5.0013551387835974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087714782117     
 Born           1   3.1152687750225231E-002
 Born           2   4.9905652617874324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087712837023     
 Born           1   3.1152687750226036E-002
 Born           2   4.9905652614964433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76979765984892889     
 Born           1   3.1152687750224048E-002
 Born           2   4.9905652618482527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087716321519     
 Born           1   3.1160025876278280E-002
 Born           2   5.0013551381463068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76979765979869563     
 Born           1   3.1152687750225234E-002
 Born           2   4.9905652618548975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76979765984892679     
 Born           1   3.1152687750225231E-002
 Born           2   4.9905652617379128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76979765979870007     
 Born           1   3.1160025876282207E-002
 Born           2   5.0013551380293512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087714782462     
 Born           1   3.1152687750233766E-002
 Born           2   4.9905652619220855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76979765984892545     
 Born           1   3.1152687750227604E-002
 Born           2   4.9905652616155477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087712837900     
 Born           1   3.1152687750223430E-002
 Born           2   4.9905652618790488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38490087716321181     
 Born           1   3.1160025876284962E-002
 Born           2   5.0013551387500901E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1065.4336470757607     
 Born           1   3.0991253221495683E-002
 Born           2   4.9061584830614834E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2192669375230254     
 Born           1   3.1160025876284601E-002
 Born           2   5.0013551387835974E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38490087714782117     
 Born           1   3.1152687750225231E-002
 Born           2   4.9905652617874324E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38490087712837023     
 Born           1   3.1152687750226036E-002
 Born           2   4.9905652614964433E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.76979765984892889     
 Born           1   3.1152687750224048E-002
 Born           2   4.9905652618482527E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38490087716321519     
 Born           1   3.1160025876278280E-002
 Born           2   5.0013551381463068E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.76979765979869563     
 Born           1   3.1152687750225234E-002
 Born           2   4.9905652618548975E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.76979765984892679     
 Born           1   3.1152687750225231E-002
 Born           2   4.9905652617379128E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.76979765979870007     
 Born           1   3.1160025876282207E-002
 Born           2   5.0013551380293512E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38490087714782462     
 Born           1   3.1152687750233766E-002
 Born           2   4.9905652619220855E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.76979765984892545     
 Born           1   3.1152687750227604E-002
 Born           2   4.9905652616155477E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38490087712837900     
 Born           1   3.1152687750223430E-002
 Born           2   4.9905652618790488E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38490087716321181     
 Born           1   3.1160025876284962E-002
 Born           2   5.0013551387500901E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   14.865837739630264     
 Born           1   3.0787180331050448E-002
 Born           2   4.8797344498165042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85933852851545411     
 Born           1   3.0955444730767754E-002
 Born           2   4.9754830361486905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522723880654     
 Born           1   3.0947957747181259E-002
 Born           2   4.9645556054848640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522721958536     
 Born           1   3.0947957747186082E-002
 Born           2   4.9645556054543884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76058657385775863     
 Born           1   3.0947957747181367E-002
 Born           2   4.9645556054800237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522725403664     
 Born           1   3.0955444730767643E-002
 Born           2   4.9754830363678531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76058657380808281     
 Born           1   3.0947957747181776E-002
 Born           2   4.9645556056418585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76058657385775674     
 Born           1   3.0947957747181804E-002
 Born           2   4.9645556054360539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76058657380808803     
 Born           1   3.0955444730763934E-002
 Born           2   4.9754830358151350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522723881015     
 Born           1   3.0947957747189718E-002
 Born           2   4.9645556049962507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76058657385775508     
 Born           1   3.0947957747186654E-002
 Born           2   4.9645556052991869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522721959425     
 Born           1   3.0947957747186571E-002
 Born           2   4.9645556054276425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38029522725403325     
 Born           1   3.0955444730767740E-002
 Born           2   4.9754830363594133E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1054.8807889164691     
 Born           1   3.0787180331050448E-002
 Born           2   4.8797344498165042E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2312631102066005     
 Born           1   3.0955444730767754E-002
 Born           2   4.9754830361486905E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38104374357394666     
 Born           1   3.0947957747181259E-002
 Born           2   4.9645556054848640E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38104374356943893     
 Born           1   3.0947957747186082E-002
 Born           2   4.9645556054543884E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.76058657385775863     
 Born           1   3.0947957747181367E-002
 Born           2   4.9645556054800237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38104374356493165     
 Born           1   3.0955444730767643E-002
 Born           2   4.9754830363678531E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.76058657380808281     
 Born           1   3.0947957747181776E-002
 Born           2   4.9645556056418585E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.76058657385775674     
 Born           1   3.0947957747181804E-002
 Born           2   4.9645556054360539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.76058657380808803     
 Born           1   3.0955444730763934E-002
 Born           2   4.9754830358151350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38104374357403259     
 Born           1   3.0947957747189718E-002
 Born           2   4.9645556049962507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.76058657385775508     
 Born           1   3.0947957747186654E-002
 Born           2   4.9645556052991869E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38104374356943899     
 Born           1   3.0947957747186571E-002
 Born           2   4.9645556054276425E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38104374356493165     
 Born           1   3.0955444730767740E-002
 Born           2   4.9754830363594133E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   17.109906500870622     
 Born           1   3.0556097934994073E-002
 Born           2   4.8501572694432975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87740120939558730     
 Born           1   3.0723825479755346E-002
 Born           2   4.9466095155743626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404291082208     
 Born           1   3.0716156674801189E-002
 Born           2   4.9355121304860028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404289186396     
 Born           1   3.0716156674801036E-002
 Born           2   4.9355121305025741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75002444836660465     
 Born           1   3.0716156674799884E-002
 Born           2   4.9355121307209053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404292586327     
 Born           1   3.0723825479754177E-002
 Born           2   4.9466095156302451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75002444831756987     
 Born           1   3.0716156674802229E-002
 Born           2   4.9355121305028642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75002444836660342     
 Born           1   3.0716156674801199E-002
 Born           2   4.9355121304881068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75002444831757542     
 Born           1   3.0723825479757300E-002
 Born           2   4.9466095152255172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404291082546     
 Born           1   3.0716156674801175E-002
 Born           2   4.9355121304999707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75002444836660176     
 Born           1   3.0716156674802229E-002
 Born           2   4.9355121305015577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404289187240     
 Born           1   3.0716156674800026E-002
 Born           2   4.9355121307227912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37501404292585994     
 Born           1   3.0723825479753560E-002
 Born           2   4.9466095156309831E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1042.9314958047646     
 Born           1   3.0556097934994073E-002
 Born           2   4.8501572694432975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2463295756764239     
 Born           1   3.0723825479755346E-002
 Born           2   4.9466095155743626E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37904634947789079     
 Born           1   3.0716156674801189E-002
 Born           2   4.9355121304860028E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37904634947359306     
 Born           1   3.0716156674801036E-002
 Born           2   4.9355121305025741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.75002444836660465     
 Born           1   3.0716156674799884E-002
 Born           2   4.9355121307209053E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37904634946954274     
 Born           1   3.0723825479754177E-002
 Born           2   4.9466095156302451E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.75002444831756987     
 Born           1   3.0716156674802229E-002
 Born           2   4.9355121305028642E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.75002444836660342     
 Born           1   3.0716156674801199E-002
 Born           2   4.9355121304881068E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.75002444831757542     
 Born           1   3.0723825479757300E-002
 Born           2   4.9466095152255172E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37904634947790405     
 Born           1   3.0716156674801175E-002
 Born           2   4.9355121304999707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.75002444836660176     
 Born           1   3.0716156674802229E-002
 Born           2   4.9355121305015577E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37904634947383953     
 Born           1   3.0716156674800026E-002
 Born           2   4.9355121307227912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37904634946954274     
 Born           1   3.0723825479753560E-002
 Born           2   4.9466095156309831E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   19.026963875441499     
 Born           1   3.0303700831996079E-002
 Born           2   4.8183339273481091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89943985993934150     
 Born           1   3.0470898466082041E-002
 Born           2   4.9156660992255628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37223173362678980     
 Born           1   3.0463012429309988E-002
 Born           2   4.9043630526401738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36915026021947800     
 Born           1   3.0463012429304059E-002
 Born           2   4.9043630529313418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74455040902028402     
 Born           1   3.0463012429309957E-002
 Born           2   4.9043630529963302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37231867539837404     
 Born           1   3.0470898466082780E-002
 Born           2   4.9156660990454416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73829715040578670     
 Born           1   3.0463012429307663E-002
 Born           2   4.9043630530521192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74455040902028191     
 Born           1   3.0463012429304055E-002
 Born           2   4.9043630529384108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73829715040579125     
 Born           1   3.0470898466082197E-002
 Born           2   4.9156660991085442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37223173362679174     
 Born           1   3.0463012429300568E-002
 Born           2   4.9043630535917591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74455040902028058     
 Born           1   3.0463012429304017E-002
 Born           2   4.9043630529361488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36915026021948633     
 Born           1   3.0463012429309475E-002
 Born           2   4.9043630532303444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37231867539837088     
 Born           1   3.0470898466082197E-002
 Born           2   4.9156660992254876E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1029.8745119345276     
 Born           1   3.0303700831996079E-002
 Born           2   4.8183339273481091E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2648669463555962     
 Born           1   3.0470898466082041E-002
 Born           2   4.9156660992255628E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37684651424046783     
 Born           1   3.0463012429309988E-002
 Born           2   4.9043630526401738E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37684651423625920     
 Born           1   3.0463012429304059E-002
 Born           2   4.9043630529313418E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.74455040902028402     
 Born           1   3.0463012429309957E-002
 Born           2   4.9043630529963302E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37684651423204613     
 Born           1   3.0470898466082780E-002
 Born           2   4.9156660990454416E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.73829715040578670     
 Born           1   3.0463012429307663E-002
 Born           2   4.9043630530521192E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.74455040902028191     
 Born           1   3.0463012429304055E-002
 Born           2   4.9043630529384108E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.73829715040579125     
 Born           1   3.0470898466082197E-002
 Born           2   4.9156660991085442E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37684651424046944     
 Born           1   3.0463012429300568E-002
 Born           2   4.9043630535917591E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.74455040902028058     
 Born           1   3.0463012429304017E-002
 Born           2   4.9043630529361488E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37684651423625598     
 Born           1   3.0463012429309475E-002
 Born           2   4.9043630532303444E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37684651423204613     
 Born           1   3.0470898466082197E-002
 Born           2   4.9156660992254876E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   20.605873300234624     
 Born           1   3.0036176281436219E-002
 Born           2   4.7852522570669722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92594025327988960     
 Born           1   3.0202892781143229E-002
 Born           2   4.8836690561752256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37403057512248528     
 Born           1   3.0194751288177068E-002
 Born           2   4.8721207954742127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36280129282735896     
 Born           1   3.0194751288184399E-002
 Born           2   4.8721207952755130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74814827825681685     
 Born           1   3.0194751288176828E-002
 Born           2   4.8721207954530545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37411770313920339     
 Born           1   3.0202892781144599E-002
 Born           2   4.8836690561752514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72559950205956092     
 Born           1   3.0194751288185592E-002
 Born           2   4.8721207945958457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74814827825681551     
 Born           1   3.0194751288183802E-002
 Born           2   4.8721207952186487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72559950205956669     
 Born           1   3.0202892781141907E-002
 Born           2   4.8836690561407947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37403057512248694     
 Born           1   3.0194751288185880E-002
 Born           2   4.8721207948654590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74814827825681374     
 Born           1   3.0194751288184444E-002
 Born           2   4.8721207951829696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36280129282736734     
 Born           1   3.0194751288182831E-002
 Born           2   4.8721207948980399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37411770313920012     
 Born           1   3.0202892781140720E-002
 Born           2   4.8836690562752013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1016.0202061780080     
 Born           1   3.0036176281436219E-002
 Born           2   4.7852522570669722E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.2873134894949296     
 Born           1   3.0202892781143229E-002
 Born           2   4.8836690561752256E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37448644322630020     
 Born           1   3.0194751288177068E-002
 Born           2   4.8721207954742127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37448644322186575     
 Born           1   3.0194751288184399E-002
 Born           2   4.8721207952755130E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.74814827825681685     
 Born           1   3.0194751288176828E-002
 Born           2   4.8721207954530545E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37448644321752250     
 Born           1   3.0202892781144599E-002
 Born           2   4.8836690561752514E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.72559950205956092     
 Born           1   3.0194751288185592E-002
 Born           2   4.8721207945958457E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.74814827825681551     
 Born           1   3.0194751288183802E-002
 Born           2   4.8721207952186487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.72559950205956669     
 Born           1   3.0202892781141907E-002
 Born           2   4.8836690561407947E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37448644322624369     
 Born           1   3.0194751288185880E-002
 Born           2   4.8721207948654590E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.74814827825681374     
 Born           1   3.0194751288184444E-002
 Born           2   4.8721207951829696E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37448644322195540     
 Born           1   3.0194751288182831E-002
 Born           2   4.8721207948980399E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37448644321752250     
 Born           1   3.0202892781140720E-002
 Born           2   4.8836690562752013E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   21.854435575333607     
 Born           1   2.9759975633037849E-002
 Born           2   4.7519437361999898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95742390327916815     
 Born           1   2.9926309007409328E-002
 Born           2   4.8516820481292521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37643959500916868     
 Born           1   2.9917870741861259E-002
 Born           2   4.8398447231876573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35606342012983749     
 Born           1   2.9917870741861547E-002
 Born           2   4.8398447233133658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75296661721263836     
 Born           1   2.9917870741859792E-002
 Born           2   4.8398447234314347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37652702220835438     
 Born           1   2.9926309007409228E-002
 Born           2   4.8516820479939667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.71212405685120872     
 Born           1   2.9917870741861551E-002
 Born           2   4.8398447235505418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75296661721263691     
 Born           1   2.9917870741858584E-002
 Born           2   4.8398447236683078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.71212405685121349     
 Born           1   2.9926309007409203E-002
 Born           2   4.8516820481406457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37643959500917051     
 Born           1   2.9917870741861644E-002
 Born           2   4.8398447232971888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75296661721263558     
 Born           1   2.9917870741860971E-002
 Born           2   4.8398447234852410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35606342012984565     
 Born           1   2.9917870741860971E-002
 Born           2   4.8398447231908760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37652702220835121     
 Born           1   2.9926309007410390E-002
 Born           2   4.8516820481411945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1001.6894552455939     
 Born           1   2.9759975633037849E-002
 Born           2   4.7519437361999898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.3141040159787001     
 Born           1   2.9926309007409328E-002
 Born           2   4.8516820481292521E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37643959500916868     
 Born           1   2.9917870741861259E-002
 Born           2   4.8398447231876573E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37200482185126460     
 Born           1   2.9917870741861547E-002
 Born           2   4.8398447233133658E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.75296661721263836     
 Born           1   2.9917870741859792E-002
 Born           2   4.8398447234314347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37652702220835438     
 Born           1   2.9926309007409228E-002
 Born           2   4.8516820479939667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.71212405685120872     
 Born           1   2.9917870741861551E-002
 Born           2   4.8398447235505418E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.75296661721263691     
 Born           1   2.9917870741858584E-002
 Born           2   4.8398447236683078E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.71212405685121349     
 Born           1   2.9926309007409203E-002
 Born           2   4.8516820481406457E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37643959500917051     
 Born           1   2.9917870741861644E-002
 Born           2   4.8398447232971888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.75296661721263558     
 Born           1   2.9917870741860971E-002
 Born           2   4.8398447234852410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37200482185126460     
 Born           1   2.9917870741860971E-002
 Born           2   4.8398447231908760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37652702220835121     
 Born           1   2.9926309007410390E-002
 Born           2   4.8516820481411945E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   22.803736825236587     
 Born           1   2.9481500511717978E-002
 Born           2   4.7194308686893540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0124818813493066     
 Born           1   2.9647607545488813E-002
 Born           2   4.8207629875290293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37958356994874243     
 Born           1   2.9638828006987895E-002
 Born           2   4.8085881250466417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34902414345915167     
 Born           1   2.9638828006976557E-002
 Born           2   4.8085881256754932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75925500705285953     
 Born           1   2.9638828006987906E-002
 Born           2   4.8085881254036566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37967143710904461     
 Born           1   2.9647607545489348E-002
 Born           2   4.8207629875901797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69804581237902041     
 Born           1   2.9638828006980499E-002
 Born           2   4.8085881252812285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75925500705285764     
 Born           1   2.9638828006973011E-002
 Born           2   4.8085881256510397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69804581237902597     
 Born           1   2.9647607545499690E-002
 Born           2   4.8207629869120783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37958356994874370     
 Born           1   2.9638828006974524E-002
 Born           2   4.8085881244224259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75925500705285620     
 Born           1   2.9638828006978167E-002
 Born           2   4.8085881252211129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34902414345915983     
 Born           1   2.9638828006983482E-002
 Born           2   4.8085881250168655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37967143710904117     
 Born           1   2.9647607545487589E-002
 Born           2   4.8207629877077465E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   987.19981547007399     
 Born           1   2.9481500511717978E-002
 Born           2   4.7194308686893540E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.3455878290290051     
 Born           1   2.9647607545488813E-002
 Born           2   4.8207629875290293E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37958356994874243     
 Born           1   2.9638828006987895E-002
 Born           2   4.8085881250466417E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36942994049817840     
 Born           1   2.9638828006976557E-002
 Born           2   4.8085881256754932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.75925500705285953     
 Born           1   2.9638828006987906E-002
 Born           2   4.8085881254036566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37967143710904461     
 Born           1   2.9647607545489348E-002
 Born           2   4.8207629875901797E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.69804581237902041     
 Born           1   2.9638828006980499E-002
 Born           2   4.8085881252812285E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.75925500705285764     
 Born           1   2.9638828006973011E-002
 Born           2   4.8085881256510397E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.69804581237902597     
 Born           1   2.9647607545499690E-002
 Born           2   4.8207629869120783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37958356994874370     
 Born           1   2.9638828006974524E-002
 Born           2   4.8085881244224259E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.75925500705285620     
 Born           1   2.9638828006978167E-002
 Born           2   4.8085881252211129E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36942994049818617     
 Born           1   2.9638828006983482E-002
 Born           2   4.8085881250168655E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37967143710904117     
 Born           1   2.9647607545487589E-002
 Born           2   4.8207629877077465E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   23.513683806954308     
 Born           1   2.9206655867790639E-002
 Born           2   4.6886502629035267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0973996295916688     
 Born           1   2.9372765521895019E-002
 Born           2   4.7918861220287594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38358961667843844     
 Born           1   2.9363597282972810E-002
 Born           2   4.7793206279369591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34175153867535407     
 Born           1   2.9363597282971880E-002
 Born           2   4.7793206278224104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76726770912755360     
 Born           1   2.9363597282972772E-002
 Born           2   4.7793206279392020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38367809245412388     
 Born           1   2.9372765521899134E-002
 Born           2   4.7918861221621122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.68350091564051607     
 Born           1   2.9363597282972609E-002
 Born           2   4.7793206277632353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76726770912755216     
 Born           1   2.9363597282971044E-002
 Born           2   4.7793206279363973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.68350091564052085     
 Born           1   2.9372765521897767E-002
 Born           2   4.7918861222986654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38358961667843972     
 Born           1   2.9363597282972529E-002
 Born           2   4.7793206277711364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76726770912755027     
 Born           1   2.9363597282970166E-002
 Born           2   4.7793206280533848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34175153867536151     
 Born           1   2.9363597282973372E-002
 Born           2   4.7793206278812731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38367809245412016     
 Born           1   2.9372765521895026E-002
 Born           2   4.7918861220275471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   972.84743113405659     
 Born           1   2.9206655867790639E-002
 Born           2   4.6886502629035267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.3818746389363947     
 Born           1   2.9372765521895019E-002
 Born           2   4.7918861220287594E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38358961667843844     
 Born           1   2.9363597282972810E-002
 Born           2   4.7793206279369591E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36676890702376003     
 Born           1   2.9363597282971880E-002
 Born           2   4.7793206278224104E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.76726770912755360     
 Born           1   2.9363597282972772E-002
 Born           2   4.7793206279392020E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38367809245412388     
 Born           1   2.9372765521899134E-002
 Born           2   4.7918861221621122E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.68350091564051607     
 Born           1   2.9363597282972609E-002
 Born           2   4.7793206277632353E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.76726770912755216     
 Born           1   2.9363597282971044E-002
 Born           2   4.7793206279363973E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.68350091564052085     
 Born           1   2.9372765521897767E-002
 Born           2   4.7918861222986654E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38358961667843972     
 Born           1   2.9363597282972529E-002
 Born           2   4.7793206277711364E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.76726770912755027     
 Born           1   2.9363597282970166E-002
 Born           2   4.7793206280533848E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36676890702376003     
 Born           1   2.9363597282973372E-002
 Born           2   4.7793206278812731E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38367809245412016     
 Born           1   2.9372765521895026E-002
 Born           2   4.7918861220275471E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   24.078169976186860     
 Born           1   2.8940196895655280E-002
 Born           2   4.6603382660805814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2008841009671349     
 Born           1   2.9106630311915713E-002
 Born           2   4.7658257884183866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38857678672232560     
 Born           1   2.9097023892779596E-002
 Born           2   4.7528125435499223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.33659484819238511     
 Born           1   2.9097023892789970E-002
 Born           2   4.7528125426958028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77724285197607312     
 Born           1   2.9097023892784873E-002
 Born           2   4.7528125437327188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38866606525888453     
 Born           1   2.9106630311915408E-002
 Born           2   4.7658257887145263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.67311197179391147     
 Born           1   2.9097023892789082E-002
 Born           2   4.7528125426657812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77724285197607168     
 Born           1   2.9097023892778396E-002
 Born           2   4.7528125435514944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.67311221679298272     
 Born           1   2.9106630311915672E-002
 Born           2   4.7658257886009297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38857678672232721     
 Born           1   2.9097023892761795E-002
 Born           2   4.7528125448758088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77724285197606924     
 Born           1   2.9097023892790265E-002
 Born           2   4.7528125423654294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.33659484819239255     
 Born           1   2.9097023892778382E-002
 Born           2   4.7528125436551760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38866606525888120     
 Born           1   2.9106630311915113E-002
 Born           2   4.7658257884783152E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   958.88220367791826     
 Born           1   2.8940196895655280E-002
 Born           2   4.6603382660805814E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.4225632579379979     
 Born           1   2.9106630311915713E-002
 Born           2   4.7658257884183866E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38857678672232560     
 Born           1   2.9097023892779596E-002
 Born           2   4.7528125435499223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36399134355734331     
 Born           1   2.9097023892789970E-002
 Born           2   4.7528125426958028E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.77724285197607312     
 Born           1   2.9097023892784873E-002
 Born           2   4.7528125437327188E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38866606525888453     
 Born           1   2.9106630311915408E-002
 Born           2   4.7658257887145263E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.67311197179391147     
 Born           1   2.9097023892789082E-002
 Born           2   4.7528125426657812E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.77724285197607168     
 Born           1   2.9097023892778396E-002
 Born           2   4.7528125435514944E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.67311221679298272     
 Born           1   2.9106630311915672E-002
 Born           2   4.7658257886009297E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38857678672232721     
 Born           1   2.9097023892761795E-002
 Born           2   4.7528125448758088E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.77724285197606924     
 Born           1   2.9097023892790265E-002
 Born           2   4.7528125423654294E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36399134355728519     
 Born           1   2.9097023892778382E-002
 Born           2   4.7528125436551760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38866606525888120     
 Born           1   2.9106630311915113E-002
 Born           2   4.7658257884783152E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   24.623947404048717     
 Born           1   2.8684767111456868E-002
 Born           2   4.6348607765500440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3268520267088970     
 Born           1   2.8851968343501771E-002
 Born           2   4.7429829217498258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39463825267909070     
 Born           1   2.8841874127012404E-002
 Born           2   4.7294623330871360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34184511568925380     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623329087115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78936679988635039     
 Born           1   2.8841874127011814E-002
 Born           2   4.7294623331466478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39472854721258582     
 Born           1   2.8851968343496733E-002
 Born           2   4.7429829219274045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.68361161653998714     
 Born           1   2.8841874127013008E-002
 Born           2   4.7294623329087129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78936679988634839     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623327909834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.68361186779200833     
 Born           1   2.8851968343497333E-002
 Born           2   4.7429829218090801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39463825267909175     
 Born           1   2.8841874127009129E-002
 Born           2   4.7294623327606969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78936679988634639     
 Born           1   2.8841874127013598E-002
 Born           2   4.7294623328499701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34184511568926113     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623329392156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39472854721258216     
 Born           1   2.8851968343497930E-002
 Born           2   4.7429829218093600E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   945.47276840430879     
 Born           1   2.8684767111456868E-002
 Born           2   4.6348607765500440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.4663058669737252     
 Born           1   2.8851968343501771E-002
 Born           2   4.7429829217498258E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39463825267909070     
 Born           1   2.8841874127012404E-002
 Born           2   4.7294623330871360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36100693850652826     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623329087115E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.78936679988635039     
 Born           1   2.8841874127011814E-002
 Born           2   4.7294623331466478E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39472854721258582     
 Born           1   2.8851968343496733E-002
 Born           2   4.7429829219274045E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.68361161653998714     
 Born           1   2.8841874127013008E-002
 Born           2   4.7294623329087129E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.78936679988634839     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623327909834E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.68361186779200833     
 Born           1   2.8851968343497333E-002
 Born           2   4.7429829218090801E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39463825267909175     
 Born           1   2.8841874127009129E-002
 Born           2   4.7294623327606969E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.78936679988634639     
 Born           1   2.8841874127013598E-002
 Born           2   4.7294623328499701E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36100693850672472     
 Born           1   2.8841874127013001E-002
 Born           2   4.7294623329392156E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39472854721258216     
 Born           1   2.8851968343497930E-002
 Born           2   4.7429829218093600E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   25.289589883065805     
 Born           1   2.8439503064140458E-002
 Born           2   4.6119653038868854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4797187083538896     
 Born           1   2.8608085968066983E-002
 Born           2   4.7231314512659462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40181200397996175     
 Born           1   2.8597457790118595E-002
 Born           2   4.7090446958482484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34805884125317310     
 Born           1   2.8597457790123217E-002
 Born           2   4.7090446951120616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80371553795518913     
 Born           1   2.8597457790126287E-002
 Born           2   4.7090446946643369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40190353398081341     
 Born           1   2.8608085968068461E-002
 Born           2   4.7231314511530435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69603798575191567     
 Born           1   2.8597457790111969E-002
 Born           2   4.7090446965870096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80371553795518758     
 Born           1   2.8597457790119782E-002
 Born           2   4.7090446957907051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69603824422220895     
 Born           1   2.8608085968069040E-002
 Born           2   4.7231314519787671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40181200397996336     
 Born           1   2.8597457790130083E-002
 Born           2   4.7090446939521510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80371553795518591     
 Born           1   2.8597457790124809E-002
 Born           2   4.7090446948106914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34805884125318093     
 Born           1   2.8597457790121267E-002
 Born           2   4.7090446956411184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40190353398081052     
 Born           1   2.8608085968069057E-002
 Born           2   4.7231314512134417E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.65715223408517     
 Born           1   2.8439503064140458E-002
 Born           2   4.6119653038868854E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.5102141625760843     
 Born           1   2.8608085968066983E-002
 Born           2   4.7231314512659462E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.40181200397996175     
 Born           1   2.8597457790118595E-002
 Born           2   4.7090446958482484E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35764072540752001     
 Born           1   2.8597457790123217E-002
 Born           2   4.7090446951120616E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.80371553795518913     
 Born           1   2.8597457790126287E-002
 Born           2   4.7090446946643369E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.40190353398081341     
 Born           1   2.8608085968068461E-002
 Born           2   4.7231314511530435E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.69603798575191567     
 Born           1   2.8597457790111969E-002
 Born           2   4.7090446965870096E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.80371553795518758     
 Born           1   2.8597457790119782E-002
 Born           2   4.7090446957907051E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.69603824422220895     
 Born           1   2.8608085968069040E-002
 Born           2   4.7231314519787671E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.40181200397996336     
 Born           1   2.8597457790130083E-002
 Born           2   4.7090446939521510E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.80371553795518591     
 Born           1   2.8597457790124809E-002
 Born           2   4.7090446948106914E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35764072540752001     
 Born           1   2.8597457790121267E-002
 Born           2   4.7090446956411184E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.40190353398081052     
 Born           1   2.8608085968069057E-002
 Born           2   4.7231314512134417E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.166727808193091     
 Born           1   2.8198102853173215E-002
 Born           2   4.5904367892052949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6639813035062678     
 Born           1   2.8368919264769480E-002
 Born           2   4.7050647370820713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41003514806314195     
 Born           1   2.8357720551140834E-002
 Born           2   4.6903595465083290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35518154403004448     
 Born           1   2.8357720551145160E-002
 Born           2   4.6903595459072934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82016326456511912     
 Born           1   2.8357720551146135E-002
 Born           2   4.6903595459789679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41012811650791098     
 Born           1   2.8368919264767735E-002
 Born           2   4.7050647375257451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.71028213203978618     
 Born           1   2.8357720551145160E-002
 Born           2   4.6903595459074370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82016326456511812     
 Born           1   2.8357720551141045E-002
 Born           2   4.6903595462527005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.71028239867324905     
 Born           1   2.8368919264763062E-002
 Born           2   4.7050647375306389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41003514806314395     
 Born           1   2.8357720551145681E-002
 Born           2   4.6903595459638989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82016326456511568     
 Born           1   2.8357720551144570E-002
 Born           2   4.6903595459083064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35518154403005264     
 Born           1   2.8357720551146721E-002
 Born           2   4.6903595463302061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41012811650790720     
 Born           1   2.8368919264770111E-002
 Born           2   4.7050647374244149E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.27539130136097     
 Born           1   2.8198102853173215E-002
 Born           2   4.5904367892052949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.6639813035062678     
 Born           1   2.8368919264769480E-002
 Born           2   4.7050647370820713E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.41003514806314195     
 Born           1   2.8357720551140834E-002
 Born           2   4.6903595465083290E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35518154403004448     
 Born           1   2.8357720551145160E-002
 Born           2   4.6903595459072934E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.82016326456511912     
 Born           1   2.8357720551146135E-002
 Born           2   4.6903595459789679E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.41012811650791098     
 Born           1   2.8368919264767735E-002
 Born           2   4.7050647375257451E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.71028213203978618     
 Born           1   2.8357720551145160E-002
 Born           2   4.6903595459074370E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.82016326456511812     
 Born           1   2.8357720551141045E-002
 Born           2   4.6903595462527005E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.71028239867324905     
 Born           1   2.8368919264763062E-002
 Born           2   4.7050647375306389E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.41003514806314395     
 Born           1   2.8357720551145681E-002
 Born           2   4.6903595459638989E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.82016326456511568     
 Born           1   2.8357720551144570E-002
 Born           2   4.6903595459083064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35518154403005264     
 Born           1   2.8357720551146721E-002
 Born           2   4.6903595463302061E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.41012811650790720     
 Born           1   2.8368919264770111E-002
 Born           2   4.7050647374244149E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   29.251830489732750     
 Born           1   2.7946402182267994E-002
 Born           2   4.5676613846566216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8832667598979469     
 Born           1   2.8120630418296610E-002
 Born           2   4.6861443798480127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41907812872392392     
 Born           1   2.8108843881803545E-002
 Born           2   4.6707845407631953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36301437637894646     
 Born           1   2.8108843881806910E-002
 Born           2   4.6707845397524749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83825081413629521     
 Born           1   2.8108843881800873E-002
 Born           2   4.6707845407590726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41917268541875474     
 Born           1   2.8120630418293442E-002
 Born           2   4.6861443806400793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72594640639224572     
 Born           1   2.8108843881807889E-002
 Born           2   4.6707845398131936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83825081413629388     
 Born           1   2.8108843881807427E-002
 Born           2   4.6707845399984214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72594668199932910     
 Born           1   2.8120630418292932E-002
 Born           2   4.6861443807106175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41907812872392608     
 Born           1   2.8108843881807694E-002
 Born           2   4.6707845398917441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83825081413629166     
 Born           1   2.8108843881806941E-002
 Born           2   4.6707845399402032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36301437637895462     
 Born           1   2.8108843881803711E-002
 Born           2   4.6707845406883325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41917268541875113     
 Born           1   2.8120630418295458E-002
 Born           2   4.6861443797484592E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.88479483028175     
 Born           1   2.7946402182267994E-002
 Born           2   4.5676613846566216E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.8832667598979469     
 Born           1   2.8120630418296610E-002
 Born           2   4.6861443798480127E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.41907812872392392     
 Born           1   2.8108843881803545E-002
 Born           2   4.6707845407631953E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36301437637894646     
 Born           1   2.8108843881806910E-002
 Born           2   4.6707845397524749E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.83825081413629521     
 Born           1   2.8108843881800873E-002
 Born           2   4.6707845407590726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.41917268541875474     
 Born           1   2.8120630418293442E-002
 Born           2   4.6861443806400793E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.72594640639224572     
 Born           1   2.8108843881807889E-002
 Born           2   4.6707845398131936E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.83825081413629388     
 Born           1   2.8108843881807427E-002
 Born           2   4.6707845399984214E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.72594668199932910     
 Born           1   2.8120630418292932E-002
 Born           2   4.6861443807106175E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.41907812872392608     
 Born           1   2.8108843881807694E-002
 Born           2   4.6707845398917441E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.83825081413629166     
 Born           1   2.8108843881806941E-002
 Born           2   4.6707845399402032E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36301437637895462     
 Born           1   2.8108843881803711E-002
 Born           2   4.6707845406883325E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.41917268541875113     
 Born           1   2.8120630418295458E-002
 Born           2   4.6861443797484592E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   34.859516945925890     
 Born           1   2.7659920857558428E-002
 Born           2   4.5391683626097178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1385504137322102     
 Born           1   2.7839153334965887E-002
 Born           2   4.6618192077437655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42846204681065336     
 Born           1   2.7826794979634507E-002
 Born           2   4.6457986287891608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37114250659101067     
 Born           1   2.7826794979632981E-002
 Born           2   4.6457986290939835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85702028135768871     
 Born           1   2.7826794979636381E-002
 Born           2   4.6457986288935681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42855823455398467     
 Born           1   2.7839153334968246E-002
 Born           2   4.6618192075050167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74220123858111720     
 Born           1   2.7826794979625601E-002
 Born           2   4.6457986293683572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85702028135768593     
 Born           1   2.7826794979633016E-002
 Born           2   4.6457986290385022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74220152366040937     
 Born           1   2.7839153334963392E-002
 Born           2   4.6618192074262894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42846204681065492     
 Born           1   2.7826794979632634E-002
 Born           2   4.6457986284418007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85702028135768471     
 Born           1   2.7826794979632443E-002
 Born           2   4.6457986290081920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37114250659101894     
 Born           1   2.7826794979636936E-002
 Born           2   4.6457986285081979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42855823455398090     
 Born           1   2.7839153334970036E-002
 Born           2   4.6618192074326909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   894.67375489098163     
 Born           1   2.7659920857558428E-002
 Born           2   4.5391683626097178E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.1385504137322102     
 Born           1   2.7839153334965887E-002
 Born           2   4.6618192077437655E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.42846204681065336     
 Born           1   2.7826794979634507E-002
 Born           2   4.6457986287891608E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37114250659101067     
 Born           1   2.7826794979632981E-002
 Born           2   4.6457986290939835E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.85702028135768871     
 Born           1   2.7826794979636381E-002
 Born           2   4.6457986288935681E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.42855823455398467     
 Born           1   2.7839153334968246E-002
 Born           2   4.6618192075050167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.74220123858111720     
 Born           1   2.7826794979625601E-002
 Born           2   4.6457986293683572E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.85702028135768593     
 Born           1   2.7826794979633016E-002
 Born           2   4.6457986290385022E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.74220152366040937     
 Born           1   2.7839153334963392E-002
 Born           2   4.6618192074262894E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.42846204681065492     
 Born           1   2.7826794979632634E-002
 Born           2   4.6457986284418007E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.85702028135768471     
 Born           1   2.7826794979632443E-002
 Born           2   4.6457986290081920E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37114250659101894     
 Born           1   2.7826794979636936E-002
 Born           2   4.6457986285081979E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.42855823455398090     
 Born           1   2.7839153334970036E-002
 Born           2   4.6618192074326909E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   41.092582734389453     
 Born           1   2.7302706677472251E-002
 Born           2   4.4983635845566506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4254021049110150     
 Born           1   2.7488970656054448E-002
 Born           2   4.6253263263101835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43738031476353967     
 Born           1   2.7476107568009455E-002
 Born           2   4.6086874640457335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37886725615170669     
 Born           1   2.7476107568014649E-002
 Born           2   4.6086874635107828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87485831463595343     
 Born           1   2.7476107568007134E-002
 Born           2   4.6086874642569869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43747799988004921     
 Born           1   2.7488970656054247E-002
 Born           2   4.6253263264775125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75764942532949930     
 Born           1   2.7476107568013580E-002
 Born           2   4.6086874636324106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87485831463595165     
 Born           1   2.7476107568012529E-002
 Born           2   4.6086874637357310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75764971982484075     
 Born           1   2.7488970656053397E-002
 Born           2   4.6253263263844853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43738031476354178     
 Born           1   2.7476107568018587E-002
 Born           2   4.6086874632930607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87485831463594932     
 Born           1   2.7476107568013174E-002
 Born           2   4.6086874636585243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37886725615171551     
 Born           1   2.7476107568009348E-002
 Born           2   4.6086874642944062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43747799988004560     
 Born           1   2.7488970656053498E-002
 Born           2   4.6253263264621995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   879.42185924635385     
 Born           1   2.7302706677472251E-002
 Born           2   4.4983635845566506E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4254021049110150     
 Born           1   2.7488970656054448E-002
 Born           2   4.6253263263101835E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.43738031476353967     
 Born           1   2.7476107568009455E-002
 Born           2   4.6086874640457335E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37886725615170669     
 Born           1   2.7476107568014649E-002
 Born           2   4.6086874635107828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.87485831463595343     
 Born           1   2.7476107568007134E-002
 Born           2   4.6086874642569869E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.43747799988004921     
 Born           1   2.7488970656054247E-002
 Born           2   4.6253263264775125E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.75764942532949930     
 Born           1   2.7476107568013580E-002
 Born           2   4.6086874636324106E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.87485831463595165     
 Born           1   2.7476107568012529E-002
 Born           2   4.6086874637357310E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.75764971982484075     
 Born           1   2.7488970656053397E-002
 Born           2   4.6253263263844853E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.43738031476354178     
 Born           1   2.7476107568018587E-002
 Born           2   4.6086874632930607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.87485831463594932     
 Born           1   2.7476107568013174E-002
 Born           2   4.6086874636585243E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37886725615171551     
 Born           1   2.7476107568009348E-002
 Born           2   4.6086874642944062E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.43747799988004560     
 Born           1   2.7488970656053498E-002
 Born           2   4.6253263264621995E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   47.455344657920641     
 Born           1   2.6830028333549132E-002
 Born           2   4.4368951941391903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7307694746369773     
 Born           1   2.7025608783232725E-002
 Born           2   4.5680184291926713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44467781808491530     
 Born           1   2.7012377228047210E-002
 Born           2   4.5508718248614947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38518805080355806     
 Born           1   2.7012377228047720E-002
 Born           2   4.5508718248799749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88945443647157096     
 Born           1   2.7012377228058732E-002
 Born           2   4.5508718250111160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44477661839509397     
 Born           1   2.7025608783230980E-002
 Born           2   4.5680184294948622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77029003470938073     
 Born           1   2.7012377228059201E-002
 Born           2   4.5508718249315301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88945443647156841     
 Born           1   2.7012377228037579E-002
 Born           2   4.5508718257535437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77029033773594602     
 Born           1   2.7025608783230144E-002
 Born           2   4.5680184296660008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44467781808491708     
 Born           1   2.7012377228055065E-002
 Born           2   4.5508718253971543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88945443647156697     
 Born           1   2.7012377228046926E-002
 Born           2   4.5508718248212600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38518805080356644     
 Born           1   2.7012377228048671E-002
 Born           2   4.5508718259131532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44477661839509036     
 Born           1   2.7025608783231490E-002
 Born           2   4.5680184292055984E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   860.59488205282764     
 Born           1   2.6830028333549132E-002
 Born           2   4.4368951941391903E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.7307694746369773     
 Born           1   2.7025608783232725E-002
 Born           2   4.5680184291926713E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.44467781808491530     
 Born           1   2.7012377228047210E-002
 Born           2   4.5508718248614947E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38518805080355806     
 Born           1   2.7012377228047720E-002
 Born           2   4.5508718248799749E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.88945443647157096     
 Born           1   2.7012377228058732E-002
 Born           2   4.5508718250111160E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.44477661839509397     
 Born           1   2.7025608783230980E-002
 Born           2   4.5680184294948622E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.77029003470938073     
 Born           1   2.7012377228059201E-002
 Born           2   4.5508718249315301E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.88945443647156841     
 Born           1   2.7012377228037579E-002
 Born           2   4.5508718257535437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.77029033773594602     
 Born           1   2.7025608783230144E-002
 Born           2   4.5680184296660008E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.44467781808491708     
 Born           1   2.7012377228055065E-002
 Born           2   4.5508718253971543E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.88945443647156697     
 Born           1   2.7012377228046926E-002
 Born           2   4.5508718248212600E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38518805080356644     
 Born           1   2.7012377228048671E-002
 Born           2   4.5508718259131532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.44477661839509036     
 Born           1   2.7025608783231490E-002
 Born           2   4.5680184292055984E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   53.185702230536450     
 Born           1   2.6198034189905482E-002
 Born           2   4.3462419133910899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0311298497880048     
 Born           1   2.6404941715900847E-002
 Born           2   4.4809255665108290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44897213925797008     
 Born           1   2.6391557518603247E-002
 Born           2   4.4634626997459005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38890742825826863     
 Born           1   2.6391557518593185E-002
 Born           2   4.4634627006335876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89804351978872365     
 Born           1   2.6391557518604510E-002
 Born           2   4.4634626995856987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44907138054008350     
 Born           1   2.6404941715900420E-002
 Born           2   4.4809255665815075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77772839678088401     
 Born           1   2.6391557518593373E-002
 Born           2   4.4634627005565632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89804351978872188     
 Born           1   2.6391557518593730E-002
 Born           2   4.4634627004994759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77772870641733671     
 Born           1   2.6404941715900954E-002
 Born           2   4.4809255666018959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44897213925797202     
 Born           1   2.6391557518596186E-002
 Born           2   4.4634627006236326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89804351978871955     
 Born           1   2.6391557518593772E-002
 Born           2   4.4634627005189935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38890742825827723     
 Born           1   2.6391557518600187E-002
 Born           2   4.4634626999575706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44907138054007983     
 Born           1   2.6404941715898286E-002
 Born           2   4.4809255665443336E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   836.67663813592287     
 Born           1   2.6198034189905482E-002
 Born           2   4.3462419133910899E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.0311298497880048     
 Born           1   2.6404941715900847E-002
 Born           2   4.4809255665108290E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.44897213925797008     
 Born           1   2.6391557518603247E-002
 Born           2   4.4634626997459005E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38890742825826863     
 Born           1   2.6391557518593185E-002
 Born           2   4.4634627006335876E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.89804351978872365     
 Born           1   2.6391557518604510E-002
 Born           2   4.4634626995856987E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.44907138054008350     
 Born           1   2.6404941715900420E-002
 Born           2   4.4809255665815075E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.77772839678088401     
 Born           1   2.6391557518593373E-002
 Born           2   4.4634627005565632E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.89804351978872188     
 Born           1   2.6391557518593730E-002
 Born           2   4.4634627004994759E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.77772870641733671     
 Born           1   2.6404941715900954E-002
 Born           2   4.4809255666018959E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.44897213925797202     
 Born           1   2.6391557518596186E-002
 Born           2   4.4634627006236326E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.89804351978871955     
 Born           1   2.6391557518593772E-002
 Born           2   4.4634627005189935E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38890742825827723     
 Born           1   2.6391557518600187E-002
 Born           2   4.4634626999575706E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.44907138054007983     
 Born           1   2.6404941715898286E-002
 Born           2   4.4809255665443336E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   57.339004044222527     
 Born           1   2.5381077470315701E-002
 Born           2   4.2207522981558353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2950492148044859     
 Born           1   2.5600150214499653E-002
 Born           2   4.3578219890708827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44898372796520547     
 Born           1   2.5586899947381361E-002
 Born           2   4.3403098656830200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38891703738630495     
 Born           1   2.5586899947401001E-002
 Born           2   4.3403098637061339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89806620140375104     
 Born           1   2.5586899947379983E-002
 Born           2   4.3403098657791813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44908247344880919     
 Born           1   2.5600150214499542E-002
 Born           2   4.3578219897802578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77774803835825634     
 Born           1   2.5586899947400973E-002
 Born           2   4.3403098636713697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89806620140374949     
 Born           1   2.5586899947402222E-002
 Born           2   4.3403098636496361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.77774835165921330     
 Born           1   2.5600150214508954E-002
 Born           2   4.3578219884521298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44898372796520769     
 Born           1   2.5586899947397518E-002
 Born           2   4.3403098633845114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89806620140374738     
 Born           1   2.5586899947400460E-002
 Born           2   4.3403098637934088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38891703738631372     
 Born           1   2.5586899947381024E-002
 Born           2   4.3403098657452390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44908247344880525     
 Born           1   2.5600150214500468E-002
 Born           2   4.3578219892606282E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   806.75594996091604     
 Born           1   2.5381077470315701E-002
 Born           2   4.2207522981558353E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.2950492148044859     
 Born           1   2.5600150214499653E-002
 Born           2   4.3578219890708827E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.44898372796520547     
 Born           1   2.5586899947381361E-002
 Born           2   4.3403098656830200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38891703738630495     
 Born           1   2.5586899947401001E-002
 Born           2   4.3403098637061339E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.89806620140375104     
 Born           1   2.5586899947379983E-002
 Born           2   4.3403098657791813E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.44908247344880919     
 Born           1   2.5600150214499542E-002
 Born           2   4.3578219897802578E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.77774803835825634     
 Born           1   2.5586899947400973E-002
 Born           2   4.3403098636713697E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.89806620140374949     
 Born           1   2.5586899947402222E-002
 Born           2   4.3403098636496361E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.77774835165921330     
 Born           1   2.5600150214508954E-002
 Born           2   4.3578219884521298E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.44898372796520769     
 Born           1   2.5586899947397518E-002
 Born           2   4.3403098633845114E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.89806620140374738     
 Born           1   2.5586899947400460E-002
 Born           2   4.3403098637934088E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38891703738631372     
 Born           1   2.5586899947381024E-002
 Born           2   4.3403098657452390E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.44908247344880525     
 Born           1   2.5600150214500468E-002
 Born           2   4.3578219892606282E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   59.029272938752939     
 Born           1   2.4390618495028986E-002
 Born           2   4.0611731216421879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4925066567564214     
 Born           1   2.4620629036903440E-002
 Born           2   4.1988869243405938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44401797620658340     
 Born           1   2.4607833811386062E-002
 Born           2   4.1816355112277150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38461521748089056     
 Born           1   2.4607833811387356E-002
 Born           2   4.1816355112352915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88813313587836618     
 Born           1   2.4607833811385704E-002
 Born           2   4.1816355112421898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44411515968296073     
 Born           1   2.4620629036905484E-002
 Born           2   4.1988869242973043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76914575122399742     
 Born           1   2.4607833811387734E-002
 Born           2   4.1816355112349947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88813313587836473     
 Born           1   2.4607833811386048E-002
 Born           2   4.1816355113968614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76914606458119328     
 Born           1   2.4620629036899353E-002
 Born           2   4.1988869238396572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44401797620658506     
 Born           1   2.4607833811385312E-002
 Born           2   4.1816355109977618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88813313587836240     
 Born           1   2.4607833811385427E-002
 Born           2   4.1816355114290649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38461521748089877     
 Born           1   2.4607833811387002E-002
 Born           2   4.1816355107163869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44411515968295712     
 Born           1   2.4620629036905997E-002
 Born           2   4.1988869241356382E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   771.16523243786469     
 Born           1   2.4390618495028986E-002
 Born           2   4.0611731216421879E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4925066567564214     
 Born           1   2.4620629036903440E-002
 Born           2   4.1988869243405938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.44401797620658340     
 Born           1   2.4607833811386062E-002
 Born           2   4.1816355112277150E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.38461521748089056     
 Born           1   2.4607833811387356E-002
 Born           2   4.1816355112352915E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.88813313587836618     
 Born           1   2.4607833811385704E-002
 Born           2   4.1816355112421898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.44411515968296073     
 Born           1   2.4620629036905484E-002
 Born           2   4.1988869242973043E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.76914575122399742     
 Born           1   2.4607833811387734E-002
 Born           2   4.1816355112349947E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.88813313587836473     
 Born           1   2.4607833811386048E-002
 Born           2   4.1816355113968614E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.76914606458119328     
 Born           1   2.4620629036899353E-002
 Born           2   4.1988869238396572E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.44401797620658506     
 Born           1   2.4607833811385312E-002
 Born           2   4.1816355109977618E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.88813313587836240     
 Born           1   2.4607833811385427E-002
 Born           2   4.1816355114290649E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.38461521748089877     
 Born           1   2.4607833811387002E-002
 Born           2   4.1816355107163869E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.44411515968295712     
 Born           1   2.4620629036905997E-002
 Born           2   4.1988869241356382E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   57.755855073668322     
 Born           1   2.3283083862460797E-002
 Born           2   3.8764417906404662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6053757626069287     
 Born           1   2.3520537651193409E-002
 Born           2   4.0127263473963896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43435667461911359     
 Born           1   2.3508494567028981E-002
 Born           2   3.9960328754178032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37624607954669215     
 Born           1   2.3508494567030257E-002
 Born           2   3.9960328753968063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86880798894790912     
 Born           1   2.3508494567029914E-002
 Born           2   3.9960328754647024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43445131434080975     
 Born           1   2.3520537651193423E-002
 Born           2   4.0127263477398933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75240968422230714     
 Born           1   2.3508494567031673E-002
 Born           2   3.9960328752646922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86880798894790734     
 Born           1   2.3508494567029255E-002
 Born           2   3.9960328753973667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.75240999403818742     
 Born           1   2.3520537651191609E-002
 Born           2   4.0127263476214157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43435667461911509     
 Born           1   2.3508494567031225E-002
 Born           2   3.9960328756671548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86880798894790490     
 Born           1   2.3508494567029980E-002
 Born           2   3.9960328754493914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37624607954670042     
 Born           1   2.3508494567027669E-002
 Born           2   3.9960328756246595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.43445131434080603     
 Born           1   2.3520537651194197E-002
 Born           2   4.0127263476645561E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   731.75410147727268     
 Born           1   2.3283083862460797E-002
 Born           2   3.8764417906404662E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.6053757626069287     
 Born           1   2.3520537651193409E-002
 Born           2   4.0127263473963896E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.43435667461911359     
 Born           1   2.3508494567028981E-002
 Born           2   3.9960328754178032E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.37624607954669215     
 Born           1   2.3508494567030257E-002
 Born           2   3.9960328753968063E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.86880798894790912     
 Born           1   2.3508494567029914E-002
 Born           2   3.9960328754647024E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.43445131434080975     
 Born           1   2.3520537651193423E-002
 Born           2   4.0127263477398933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.75240968422230714     
 Born           1   2.3508494567031673E-002
 Born           2   3.9960328752646922E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.86880798894790734     
 Born           1   2.3508494567029255E-002
 Born           2   3.9960328753973667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.75240999403818742     
 Born           1   2.3520537651191609E-002
 Born           2   4.0127263476214157E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.43435667461911509     
 Born           1   2.3508494567031225E-002
 Born           2   3.9960328756671548E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.86880798894790490     
 Born           1   2.3508494567029980E-002
 Born           2   3.9960328754493914E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.37624607954670042     
 Born           1   2.3508494567027669E-002
 Born           2   3.9960328756246595E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.43445131434080603     
 Born           1   2.3520537651194197E-002
 Born           2   4.0127263476645561E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   53.612832316091286     
 Born           1   2.2147679430463352E-002
 Born           2   3.6819648389783285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6358152230600829     
 Born           1   2.2387700162433643E-002
 Born           2   3.8148551236228329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42127754693875430     
 Born           1   2.2376622078180253E-002
 Born           2   3.7989448879575855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36491642234580091     
 Born           1   2.2376622078195438E-002
 Born           2   3.7989448871405708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84264650490283199     
 Born           1   2.2376622078181523E-002
 Born           2   3.7989448876633331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42136895797681101     
 Born           1   2.2387700162431048E-002
 Born           2   3.8148551232865107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72975317658194738     
 Born           1   2.2376622078195588E-002
 Born           2   3.7989448871470048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84264650490283022     
 Born           1   2.2376622078195567E-002
 Born           2   3.7989448871079261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.72975348000662588     
 Born           1   2.2387700162431072E-002
 Born           2   3.8148551235159177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42127754693875585     
 Born           1   2.2376622078192982E-002
 Born           2   3.7989448877071172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84264650490282855     
 Born           1   2.2376622078197916E-002
 Born           2   3.7989448870407218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36491642234580851     
 Born           1   2.2376622078179375E-002
 Born           2   3.7989448879073172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42136895797680762     
 Born           1   2.2387700162433532E-002
 Born           2   3.8148551237371397E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   691.49844383052198     
 Born           1   2.2147679430463352E-002
 Born           2   3.6819648389783285E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.6358152230600829     
 Born           1   2.2387700162433643E-002
 Born           2   3.8148551236228329E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.42127754693875430     
 Born           1   2.2376622078180253E-002
 Born           2   3.7989448879575855E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.36491642234580091     
 Born           1   2.2376622078195438E-002
 Born           2   3.7989448871405708E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.84264650490283199     
 Born           1   2.2376622078181523E-002
 Born           2   3.7989448876633331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.42136895797681101     
 Born           1   2.2387700162431048E-002
 Born           2   3.8148551232865107E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.72975317658194738     
 Born           1   2.2376622078195588E-002
 Born           2   3.7989448871470048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.84264650490283022     
 Born           1   2.2376622078195567E-002
 Born           2   3.7989448871079261E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.72975348000662588     
 Born           1   2.2387700162431072E-002
 Born           2   3.8148551235159177E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.42127754693875585     
 Born           1   2.2376622078192982E-002
 Born           2   3.7989448877071172E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.84264650490282855     
 Born           1   2.2376622078197916E-002
 Born           2   3.7989448870407218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.36491642234580851     
 Born           1   2.2376622078179375E-002
 Born           2   3.7989448879073172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.42136895797680762     
 Born           1   2.2387700162433532E-002
 Born           2   3.8148551237371397E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   47.217245025730314     
 Born           1   2.1079916371059718E-002
 Born           2   3.4951293168333839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6036491679975078     
 Born           1   2.1317796307420672E-002
 Born           2   3.6232306746881308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40666243360768201     
 Born           1   2.1307773626302678E-002
 Born           2   3.6082174886134665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35225633199259976     
 Born           1   2.1307773626303782E-002
 Born           2   3.6082174884635159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81341278455015009     
 Born           1   2.1307773626302429E-002
 Born           2   3.6082174886457703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40675035095578554     
 Born           1   2.1317796307421651E-002
 Born           2   3.6232306746957921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70443603480307038     
 Born           1   2.1307773626293831E-002
 Born           2   3.6082174889605162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81341278455014820     
 Born           1   2.1307773626303081E-002
 Born           2   3.6082174885097822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70443633022961238     
 Born           1   2.1317796307417803E-002
 Born           2   3.6232306746676868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40666243360768356     
 Born           1   2.1307773626301596E-002
 Born           2   3.6082174883388666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81341278455014687     
 Born           1   2.1307773626302800E-002
 Born           2   3.6082174884547739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35225633199260770     
 Born           1   2.1307773626302998E-002
 Born           2   3.6082174884799043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.40675035095578249     
 Born           1   2.1317796307419881E-002
 Born           2   3.6232306746444957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   653.62931698219973     
 Born           1   2.1079916371059718E-002
 Born           2   3.4951293168333839E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.6036491679975078     
 Born           1   2.1317796307420672E-002
 Born           2   3.6232306746881308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.40666243360768201     
 Born           1   2.1307773626302678E-002
 Born           2   3.6082174886134665E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.35225633199259976     
 Born           1   2.1307773626303782E-002
 Born           2   3.6082174884635159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.81341278455015009     
 Born           1   2.1307773626302429E-002
 Born           2   3.6082174886457703E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.40675035095578554     
 Born           1   2.1317796307421651E-002
 Born           2   3.6232306746957921E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.70443603480307038     
 Born           1   2.1307773626293831E-002
 Born           2   3.6082174889605162E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.81341278455014820     
 Born           1   2.1307773626303081E-002
 Born           2   3.6082174885097822E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.70443633022961238     
 Born           1   2.1317796307417803E-002
 Born           2   3.6232306746676868E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.40666243360768356     
 Born           1   2.1307773626301596E-002
 Born           2   3.6082174883388666E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.81341278455014687     
 Born           1   2.1307773626302800E-002
 Born           2   3.6082174884547739E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.35225633199260770     
 Born           1   2.1307773626302998E-002
 Born           2   3.6082174884799043E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.40675035095578249     
 Born           1   2.1317796307419881E-002
 Born           2   3.6232306746444957E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   39.411754515097229     
 Born           1   2.0157323731562624E-002
 Born           2   3.3308452281595205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5366793898763706     
 Born           1   2.0389853260825631E-002
 Born           2   3.4536155275164996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39245414479770868     
 Born           1   2.0380847976554154E-002
 Born           2   3.4394922556027126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.33994870000555089     
 Born           1   2.0380847976549449E-002
 Born           2   3.4394922557350205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78499287276808605     
 Born           1   2.0380847976554643E-002
 Born           2   3.4394922555676841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39253872798414663     
 Born           1   2.0389853260826644E-002
 Born           2   3.4536155274258846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.67982367200963023     
 Born           1   2.0380847976549418E-002
 Born           2   3.4394922558279407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78499287276808483     
 Born           1   2.0380847976550130E-002
 Born           2   3.4394922557439008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.67982395918902927     
 Born           1   2.0389853260828084E-002
 Born           2   3.4536155273700103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39245414479771107     
 Born           1   2.0380847976554213E-002
 Born           2   3.4394922554292308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.78499287276808316     
 Born           1   2.0380847976549817E-002
 Born           2   3.4394922558422007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.33994870000555899     
 Born           1   2.0380847976555611E-002
 Born           2   3.4394922554938296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39253872798414347     
 Born           1   2.0389853260825749E-002
 Born           2   3.4536155274268232E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   620.82075779106299     
 Born           1   2.0157323731562624E-002
 Born           2   3.3308452281595205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.5366793898763706     
 Born           1   2.0389853260825631E-002
 Born           2   3.4536155275164996E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.39245414479770868     
 Born           1   2.0380847976554154E-002
 Born           2   3.4394922556027126E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.33994870000555089     
 Born           1   2.0380847976549449E-002
 Born           2   3.4394922557350205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.78499287276808605     
 Born           1   2.0380847976554643E-002
 Born           2   3.4394922555676841E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.39253872798414663     
 Born           1   2.0389853260826644E-002
 Born           2   3.4536155274258846E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.67982367200963023     
 Born           1   2.0380847976549418E-002
 Born           2   3.4394922558279407E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.78499287276808483     
 Born           1   2.0380847976550130E-002
 Born           2   3.4394922557439008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.67982395918902927     
 Born           1   2.0389853260828084E-002
 Born           2   3.4536155273700103E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.39245414479771107     
 Born           1   2.0380847976554213E-002
 Born           2   3.4394922554292308E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.78499287276808316     
 Born           1   2.0380847976549817E-002
 Born           2   3.4394922558422007E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.33994870000555899     
 Born           1   2.0380847976555611E-002
 Born           2   3.4394922554938296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.39253872798414347     
 Born           1   2.0389853260825749E-002
 Born           2   3.4536155274268232E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   30.954615180935662     
 Born           1   1.9429057463202837E-002
 Born           2   3.1993199245864731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4613372201634203     
 Born           1   1.9655084658392552E-002
 Born           2   3.3171016486342800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38026046940794517     
 Born           1   1.9646949908903949E-002
 Born           2   3.3037551118978865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.32938621249736150     
 Born           1   1.9646949908909476E-002
 Born           2   3.3037551105193851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76060269296691985     
 Born           1   1.9646949908911165E-002
 Born           2   3.3037551117310868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38034222357307729     
 Born           1   1.9655084658390838E-002
 Born           2   3.3171016483893675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65870115917368033     
 Born           1   1.9646949908907651E-002
 Born           2   3.3037551104998959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76060269296691774     
 Born           1   1.9646949908907786E-002
 Born           2   3.3037551105853317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.65870143902804335     
 Born           1   1.9655084658389159E-002
 Born           2   3.3171016486271520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38026046940794644     
 Born           1   1.9646949908911717E-002
 Born           2   3.3037551112228352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76060269296691629     
 Born           1   1.9646949908910125E-002
 Born           2   3.3037551104876207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.32938621249736821     
 Born           1   1.9646949908908310E-002
 Born           2   3.3037551119041193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.38034222357307407     
 Born           1   1.9655084658393211E-002
 Born           2   3.3171016485442275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   594.82492615967794     
 Born           1   1.9429057463202837E-002
 Born           2   3.1993199245864731E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4613372201634203     
 Born           1   1.9655084658392552E-002
 Born           2   3.3171016486342800E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.38026046940794517     
 Born           1   1.9646949908903949E-002
 Born           2   3.3037551118978865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.32938621249736150     
 Born           1   1.9646949908909476E-002
 Born           2   3.3037551105193851E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.76060269296691985     
 Born           1   1.9646949908911165E-002
 Born           2   3.3037551117310868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.38034222357307729     
 Born           1   1.9655084658390838E-002
 Born           2   3.3171016483893675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.65870115917368033     
 Born           1   1.9646949908907651E-002
 Born           2   3.3037551104998959E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.76060269296691774     
 Born           1   1.9646949908907786E-002
 Born           2   3.3037551105853317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.65870143902804335     
 Born           1   1.9655084658389159E-002
 Born           2   3.3171016486271520E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.38026046940794644     
 Born           1   1.9646949908911717E-002
 Born           2   3.3037551112228352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.76060269296691629     
 Born           1   1.9646949908910125E-002
 Born           2   3.3037551104876207E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.32938621249736821     
 Born           1   1.9646949908908310E-002
 Born           2   3.3037551119041193E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.38034222357307407     
 Born           1   1.9655084658393211E-002
 Born           2   3.3171016485442275E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   22.352682602634271     
 Born           1   1.8918961301357708E-002
 Born           2   3.1062061781640203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3976984840191014     
 Born           1   1.9139235509017739E-002
 Born           2   3.2200750383797576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37120964097495679     
 Born           1   1.9131746293682639E-002
 Born           2   3.2073126348507106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.32154615571723905     
 Born           1   1.9131746293677313E-002
 Born           2   3.2073126360471277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74249895099157304     
 Born           1   1.9131746293686983E-002
 Born           2   3.2073126348573872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37128931003093985     
 Born           1   1.9139235509012986E-002
 Born           2   3.2200750383179303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64302286059586222     
 Born           1   1.9131746293677809E-002
 Born           2   3.2073126361563746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74249895099157159     
 Born           1   1.9131746293677306E-002
 Born           2   3.2073126360567324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64302313489986740     
 Born           1   1.9139235509009915E-002
 Born           2   3.2200750388862250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37120964097495895     
 Born           1   1.9131746293691475E-002
 Born           2   3.2073126351234674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.74249895099156993     
 Born           1   1.9131746293678146E-002
 Born           2   3.2073126359490663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.32154615571724704     
 Born           1   1.9131746293686285E-002
 Born           2   3.2073126348286084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37128931003093657     
 Born           1   1.9139235509014502E-002
 Born           2   3.2200750385396029E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   576.54846404043144     
 Born           1   1.8918961301357708E-002
 Born           2   3.1062061781640203E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3976984840191014     
 Born           1   1.9139235509017739E-002
 Born           2   3.2200750383797576E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.37120964097495679     
 Born           1   1.9131746293682639E-002
 Born           2   3.2073126348507106E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.32154615571723905     
 Born           1   1.9131746293677313E-002
 Born           2   3.2073126360471277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.74249895099157304     
 Born           1   1.9131746293686983E-002
 Born           2   3.2073126348573872E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.37128931003093985     
 Born           1   1.9139235509012986E-002
 Born           2   3.2200750383179303E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.64302286059586222     
 Born           1   1.9131746293677809E-002
 Born           2   3.2073126361563746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.74249895099157159     
 Born           1   1.9131746293677306E-002
 Born           2   3.2073126360567324E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.64302313489986740     
 Born           1   1.9139235509009915E-002
 Born           2   3.2200750388862250E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.37120964097495895     
 Born           1   1.9131746293691475E-002
 Born           2   3.2073126351234674E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.74249895099156993     
 Born           1   1.9131746293678146E-002
 Born           2   3.2073126359490663E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.32154615571724704     
 Born           1   1.9131746293686285E-002
 Born           2   3.2073126348286084E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.37128931003093657     
 Born           1   1.9139235509014502E-002
 Born           2   3.2200750385396029E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   13.848520982514795     
 Born           1   1.8634831177789250E-002
 Born           2   3.0539763227028222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3585462141817377     
 Born           1   1.8851470995620834E-002
 Born           2   3.1655121232999335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36598344449863746     
 Born           1   1.8844354398193937E-002
 Born           2   3.1530899474508911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.31701909615872914     
 Born           1   1.8844354398194745E-002
 Born           2   3.1530899474402842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73204535888365474     
 Born           1   1.8844354398195082E-002
 Born           2   3.1530899474707361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36606191439946278     
 Born           1   1.8851470995621841E-002
 Born           2   3.1655121231739960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.63396978536611182     
 Born           1   1.8844354398199183E-002
 Born           2   3.1530899462648085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73204535888365274     
 Born           1   1.8844354398194513E-002
 Born           2   3.1530899475287917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.63397005642782267     
 Born           1   1.8851470995626299E-002
 Born           2   3.1655121240130627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36598344449863912     
 Born           1   1.8844354398194891E-002
 Born           2   3.1530899474044764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73204535888365208     
 Born           1   1.8844354398194645E-002
 Born           2   3.1530899474677356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.31701909615873652     
 Born           1   1.8844354398195134E-002
 Born           2   3.1530899473110772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36606191439945962     
 Born           1   1.8851470995620265E-002
 Born           2   3.1655121232094229E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   566.33930299599649     
 Born           1   1.8634831177789250E-002
 Born           2   3.0539763227028222E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3585462141817377     
 Born           1   1.8851470995620834E-002
 Born           2   3.1655121232999335E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.36598344449863746     
 Born           1   1.8844354398193937E-002
 Born           2   3.1530899474508911E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.31701909615872914     
 Born           1   1.8844354398194745E-002
 Born           2   3.1530899474402842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.73204535888365474     
 Born           1   1.8844354398195082E-002
 Born           2   3.1530899474707361E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.36606191439946278     
 Born           1   1.8851470995621841E-002
 Born           2   3.1655121231739960E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.63396978536611182     
 Born           1   1.8844354398199183E-002
 Born           2   3.1530899462648085E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.73204535888365274     
 Born           1   1.8844354398194513E-002
 Born           2   3.1530899475287917E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.63397005642782267     
 Born           1   1.8851470995626299E-002
 Born           2   3.1655121240130627E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.36598344449863912     
 Born           1   1.8844354398194891E-002
 Born           2   3.1530899474044764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.73204535888365208     
 Born           1   1.8844354398194645E-002
 Born           2   3.1530899474677356E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.31701909615873652     
 Born           1   1.8844354398195134E-002
 Born           2   3.1530899473110772E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.36606191439945962     
 Born           1   1.8851470995620265E-002
 Born           2   3.1655121232094229E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   41.592908701870158     
 Born           1   1.7583668049180365E-002
 Born           2   2.8583582970786585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1915629169534783     
 Born           1   1.7784162480625604E-002
 Born           2   2.9602619591371470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34545056995273571     
 Born           1   1.7778508815161485E-002
 Born           2   2.9491973075774467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.29923304144702279     
 Born           1   1.7778508815157662E-002
 Born           2   2.9491973077353459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69097492728949295     
 Born           1   1.7778508815163296E-002
 Born           2   2.9491973076339455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34552435735164067     
 Born           1   1.7784162480624942E-002
 Born           2   2.9602619591849563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59840175264694018     
 Born           1   1.7778508815159254E-002
 Born           2   2.9491973076299699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69097492728949095     
 Born           1   1.7778508815159581E-002
 Born           2   2.9491973075903457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.59840201074719224     
 Born           1   1.7784162480625258E-002
 Born           2   2.9602619592492603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34545056995273665     
 Born           1   1.7778508815160247E-002
 Born           2   2.9491973074899960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69097492728948950     
 Born           1   1.7778508815160174E-002
 Born           2   2.9491973075671634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.29923304144702878     
 Born           1   1.7778508815165166E-002
 Born           2   2.9491973073539412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.34552435735163800     
 Born           1   1.7784162480625192E-002
 Born           2   2.9602619592326442E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   528.35172862600632     
 Born           1   1.7583668049180365E-002
 Born           2   2.8583582970786585E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.1915629169534783     
 Born           1   1.7784162480625604E-002
 Born           2   2.9602619591371470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.34545056995273571     
 Born           1   1.7778508815161485E-002
 Born           2   2.9491973075774467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.29923304144702279     
 Born           1   1.7778508815157662E-002
 Born           2   2.9491973077353459E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.69097492728949295     
 Born           1   1.7778508815163296E-002
 Born           2   2.9491973076339455E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.34552435735164067     
 Born           1   1.7784162480624942E-002
 Born           2   2.9602619591849563E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.59840175264694018     
 Born           1   1.7778508815159254E-002
 Born           2   2.9491973076299699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.69097492728949095     
 Born           1   1.7778508815159581E-002
 Born           2   2.9491973075903457E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.59840201074719224     
 Born           1   1.7784162480625258E-002
 Born           2   2.9602619592492603E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.34545056995273665     
 Born           1   1.7778508815160247E-002
 Born           2   2.9491973074899960E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.69097492728948950     
 Born           1   1.7778508815160174E-002
 Born           2   2.9491973075671634E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.29923304144702878     
 Born           1   1.7778508815165166E-002
 Born           2   2.9491973073539412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.34552435735163800     
 Born           1   1.7784162480625192E-002
 Born           2   2.9602619592326442E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   111.09378238687010     
 Born           1   1.4659561539476713E-002
 Born           2   2.2901113592497252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5437585097455773     
 Born           1   1.4791698298590197E-002
 Born           2   2.3552187133778431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.27592152945611714     
 Born           1   1.4790922083474472E-002
 Born           2   2.3489910383778673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23900557773983419     
 Born           1   1.4790922083468664E-002
 Born           2   2.3489910388945269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.55190123700877158     
 Born           1   1.4790922083468482E-002
 Born           2   2.3489910387998367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.27597970756886564     
 Born           1   1.4791698298587893E-002
 Born           2   2.3552187135419666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47796041938927630     
 Born           1   1.4790922083469899E-002
 Born           2   2.3489910387548721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.55190123700876981     
 Born           1   1.4790922083470152E-002
 Born           2   2.3489910387976703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47796063167126862     
 Born           1   1.4791698298589376E-002
 Born           2   2.3552187131994133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.27592152945611842     
 Born           1   1.4790922083470791E-002
 Born           2   2.3489910386600336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.55190123700876925     
 Born           1   1.4790922083469923E-002
 Born           2   2.3489910387877963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23900557773983946     
 Born           1   1.4790922083469859E-002
 Born           2   2.3489910388243597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.27597970756886325     
 Born           1   1.4791698298589461E-002
 Born           2   2.3552187134880163E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.88147495876115     
 Born           1   1.4659561539476713E-002
 Born           2   2.2901113592497252E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.5437585097455773     
 Born           1   1.4791698298590197E-002
 Born           2   2.3552187133778431E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.27592152945611714     
 Born           1   1.4790922083474472E-002
 Born           2   2.3489910383778673E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.24541926040229117     
 Born           1   1.4790922083468664E-002
 Born           2   2.3489910388945269E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.55190123700877158     
 Born           1   1.4790922083468482E-002
 Born           2   2.3489910387998367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.27597970756886564     
 Born           1   1.4791698298587893E-002
 Born           2   2.3552187135419666E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.47796041938927630     
 Born           1   1.4790922083469899E-002
 Born           2   2.3489910387548721E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.55190123700876981     
 Born           1   1.4790922083470152E-002
 Born           2   2.3489910387976703E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.47796063167126862     
 Born           1   1.4791698298589376E-002
 Born           2   2.3552187131994133E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.27592152945611842     
 Born           1   1.4790922083470791E-002
 Born           2   2.3489910386600336E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.55190123700876925     
 Born           1   1.4790922083469923E-002
 Born           2   2.3489910387877963E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.24541926040229117     
 Born           1   1.4790922083469859E-002
 Born           2   2.3489910388243597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.27597970756886325     
 Born           1   1.4791698298589461E-002
 Born           2   2.3552187134880163E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   84.130682409167747     
 Born           1   1.2766569010344073E-002
 Born           2   1.8945450933316240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9336958899588796     
 Born           1   1.2846606891140467E-002
 Born           2   1.9237554372950207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21312024745282140     
 Born           1   1.2843362883417095E-002
 Born           2   1.9220929118120117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.18460604785040755     
 Born           1   1.2843362883417831E-002
 Born           2   1.9220929121335051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42628482162314829     
 Born           1   1.2843362883418521E-002
 Born           2   1.9220929116574624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21316457418808568     
 Born           1   1.2846606891140902E-002
 Born           2   1.9237554374849272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36917342723663299     
 Born           1   1.2843362883417598E-002
 Born           2   1.9220929120691279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42628482162314757     
 Born           1   1.2843362883418740E-002
 Born           2   1.9220929118781385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.36917359617846734     
 Born           1   1.2846606891139102E-002
 Born           2   1.9237554373127389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21312024745282276     
 Born           1   1.2843362883417610E-002
 Born           2   1.9220929117069501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42628482162314674     
 Born           1   1.2843362883416505E-002
 Born           2   1.9220929121468740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.18460604785041171     
 Born           1   1.2843362883417466E-002
 Born           2   1.9220929116341504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21316457418808396     
 Born           1   1.2846606891139953E-002
 Born           2   1.9237554374348543E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.55524628132235     
 Born           1   1.2766569010344073E-002
 Born           2   1.8945450933316240E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.9336958899588796     
 Born           1   1.2846606891140467E-002
 Born           2   1.9237554372950207E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23250090464911327     
 Born           1   1.2843362883417095E-002
 Born           2   1.9220929118120117E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.23250090464877843     
 Born           1   1.2843362883417831E-002
 Born           2   1.9220929121335051E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.42628482162314829     
 Born           1   1.2843362883418521E-002
 Born           2   1.9220929116574624E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23250090464845510     
 Born           1   1.2846606891140902E-002
 Born           2   1.9237554374849272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.36917342723663299     
 Born           1   1.2843362883417598E-002
 Born           2   1.9220929120691279E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.42628482162314757     
 Born           1   1.2843362883418740E-002
 Born           2   1.9220929118781385E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.36917359617846734     
 Born           1   1.2846606891139102E-002
 Born           2   1.9237554373127389E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23250090464915377     
 Born           1   1.2843362883417610E-002
 Born           2   1.9220929117069501E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.42628482162314674     
 Born           1   1.2843362883416505E-002
 Born           2   1.9220929121468740E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.23250090464878134     
 Born           1   1.2843362883417466E-002
 Born           2   1.9220929116341504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23250090464844561     
 Born           1   1.2846606891139953E-002
 Born           2   1.9237554374348543E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   25.371199897991499     
 Born           1   1.2096311108741729E-002
 Born           2   1.7675372542085030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9900690755259263     
 Born           1   1.2164593820925929E-002
 Born           2   1.7892438429500530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20497968519877771     
 Born           1   1.2160311035141284E-002
 Born           2   1.7885064208139791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.17755435642964781     
 Born           1   1.2160311035132439E-002
 Born           2   1.7885064205548263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41000167009248201     
 Born           1   1.2160311035140552E-002
 Born           2   1.7885064207981243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20502198491073287     
 Born           1   1.2164593820928804E-002
 Born           2   1.7892438429085355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35507180547517286     
 Born           1   1.2160311035131186E-002
 Born           2   1.7885064207124307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41000167009248062     
 Born           1   1.2160311035131160E-002
 Born           2   1.7885064206955842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.35507197104546656     
 Born           1   1.2164593820926916E-002
 Born           2   1.7892438431917860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20497968519877799     
 Born           1   1.2160311035140932E-002
 Born           2   1.7885064204394831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41000167009248001     
 Born           1   1.2160311035130614E-002
 Born           2   1.7885064205951508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.17755435642965106     
 Born           1   1.2160311035140776E-002
 Born           2   1.7885064209464222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20502198491073098     
 Born           1   1.2164593820925692E-002
 Born           2   1.7892438429653030E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.03785285933924     
 Born           1   1.2096311108741729E-002
 Born           2   1.7675372542085030E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   1.9900690755259263     
 Born           1   1.2164593820925929E-002
 Born           2   1.7892438429500530E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22867575083375236     
 Born           1   1.2160311035141284E-002
 Born           2   1.7885064208139791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22867575083342256     
 Born           1   1.2160311035132439E-002
 Born           2   1.7885064205548263E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.41000167009248201     
 Born           1   1.2160311035140552E-002
 Born           2   1.7885064207981243E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22867575083308683     
 Born           1   1.2164593820928804E-002
 Born           2   1.7892438429085355E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.35507180547517286     
 Born           1   1.2160311035131186E-002
 Born           2   1.7885064207124307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.41000167009248062     
 Born           1   1.2160311035131160E-002
 Born           2   1.7885064206955842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.35507197104546656     
 Born           1   1.2164593820926916E-002
 Born           2   1.7892438431917860E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22867575083370867     
 Born           1   1.2160311035140932E-002
 Born           2   1.7885064204394831E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.41000167009248001     
 Born           1   1.2160311035130614E-002
 Born           2   1.7885064205951508E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22867575083341798     
 Born           1   1.2160311035140776E-002
 Born           2   1.7885064209464222E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22867575083308683     
 Born           1   1.2164593820925692E-002
 Born           2   1.7892438429653030E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   38.752676072688601     
 Born           1   1.1215043106259046E-002
 Born           2   1.6192498386700331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3931495781798220     
 Born           1   1.1274866981234824E-002
 Born           2   1.6395785901060661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21478631534816764     
 Born           1   1.1269679446673300E-002
 Born           2   1.6388997368666523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.18604855236826973     
 Born           1   1.1269679446671472E-002
 Born           2   1.6388997368340151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42961654378504011     
 Born           1   1.1269679446673187E-002
 Born           2   1.6388997367373731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21483022845118072     
 Born           1   1.1274866981235915E-002
 Born           2   1.6395785901589820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37205878025596667     
 Born           1   1.1269679446671765E-002
 Born           2   1.6388997368127502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42961654378503905     
 Born           1   1.1269679446673340E-002
 Born           2   1.6388997368971462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.37205895782045045     
 Born           1   1.1274866981234633E-002
 Born           2   1.6395785905033493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21478631534816861     
 Born           1   1.1269679446673706E-002
 Born           2   1.6388997367309627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42961654378503839     
 Born           1   1.1269679446673116E-002
 Born           2   1.6388997367883990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.18604855236827361     
 Born           1   1.1269679446672703E-002
 Born           2   1.6388997364366140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21483022845117880     
 Born           1   1.1274866981235209E-002
 Born           2   1.6395785901190688E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.07076858299456     
 Born           1   1.1215043106259046E-002
 Born           2   1.6192498386700331E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.3931495781798220     
 Born           1   1.1274866981234824E-002
 Born           2   1.6395785901060661E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22618254582330136     
 Born           1   1.1269679446673300E-002
 Born           2   1.6388997368666523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22618254582321567     
 Born           1   1.1269679446671472E-002
 Born           2   1.6388997368340151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.42961654378504011     
 Born           1   1.1269679446673187E-002
 Born           2   1.6388997367373731E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22618254582312786     
 Born           1   1.1274866981235915E-002
 Born           2   1.6395785901589820E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.37205878025596667     
 Born           1   1.1269679446671765E-002
 Born           2   1.6388997368127502E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.42961654378503905     
 Born           1   1.1269679446673340E-002
 Born           2   1.6388997368971462E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.37205895782045045     
 Born           1   1.1274866981234633E-002
 Born           2   1.6395785905033493E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22618254582334099     
 Born           1   1.1269679446673706E-002
 Born           2   1.6388997367309627E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.42961654378503839     
 Born           1   1.1269679446673116E-002
 Born           2   1.6388997367883990E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22618254582321567     
 Born           1   1.1269679446672703E-002
 Born           2   1.6388997364366140E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22618254582312786     
 Born           1   1.1274866981235209E-002
 Born           2   1.6395785901190688E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   43.587828819416544     
 Born           1   1.0128374380921304E-002
 Born           2   1.4327140729764244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8622162993234017     
 Born           1   1.0173226319424088E-002
 Born           2   1.4506767339471975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22555308550358086     
 Born           1   1.0166755122652653E-002
 Born           2   1.4500687911698793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.19537441265133729     
 Born           1   1.0166755122653925E-002
 Born           2   1.4500687909715789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45115188004273193     
 Born           1   1.0166755122653593E-002
 Born           2   1.4500687911997929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22559879455028711     
 Born           1   1.0173226319423020E-002
 Born           2   1.4506767341485810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39070892408602920     
 Born           1   1.0166755122652955E-002
 Born           2   1.4500687909689446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45115188004273110     
 Born           1   1.0166755122652443E-002
 Born           2   1.4500687911834477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.39070911457660706     
 Born           1   1.0173226319422782E-002
 Born           2   1.4506767341326837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22555308550358194     
 Born           1   1.0166755122652620E-002
 Born           2   1.4500687910329674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45115188004273010     
 Born           1   1.0166755122652478E-002
 Born           2   1.4500687912108401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.19537441265134151     
 Born           1   1.0166755122652865E-002
 Born           2   1.4500687911700500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22559879455028539     
 Born           1   1.0173226319424428E-002
 Born           2   1.4506767340413435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.29411437756556     
 Born           1   1.0128374380921304E-002
 Born           2   1.4327140729764244E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.8622162993234017     
 Born           1   1.0173226319424088E-002
 Born           2   1.4506767339471975E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.22555308550358086     
 Born           1   1.0166755122652653E-002
 Born           2   1.4500687911698793E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22339309219469924     
 Born           1   1.0166755122653925E-002
 Born           2   1.4500687909715789E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.45115188004273193     
 Born           1   1.0166755122653593E-002
 Born           2   1.4500687911997929E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.22559879455028711     
 Born           1   1.0173226319423020E-002
 Born           2   1.4506767341485810E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.39070892408602920     
 Born           1   1.0166755122652955E-002
 Born           2   1.4500687909689446E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.45115188004273110     
 Born           1   1.0166755122652443E-002
 Born           2   1.4500687911834477E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.39070911457660706     
 Born           1   1.0173226319422782E-002
 Born           2   1.4506767341326837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.22555308550358194     
 Born           1   1.0166755122652620E-002
 Born           2   1.4500687910329674E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.45115188004273010     
 Born           1   1.0166755122652478E-002
 Born           2   1.4500687912108401E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22339309219469924     
 Born           1   1.0166755122652865E-002
 Born           2   1.4500687911700500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.22559879455028539     
 Born           1   1.0173226319424428E-002
 Born           2   1.4506767340413435E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   49.007559518795233     
 Born           1   8.8172792355227826E-003
 Born           2   1.2002875966959927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3814965884923742     
 Born           1   8.8366503443809055E-003
 Born           2   1.2142579934299725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23675061424480745     
 Born           1   8.8282943545096096E-003
 Born           2   1.2137339271265857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20507340362005982     
 Born           1   8.8282943545073683E-003
 Born           2   1.2137339269525636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47354882887073951     
 Born           1   8.8282943545103798E-003
 Born           2   1.2137339271592085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23679821463364781     
 Born           1   8.8366503443806539E-003
 Born           2   1.2142579935013826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41010524619300215     
 Born           1   8.8282943545083814E-003
 Born           2   1.2137339269054776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47354882887073846     
 Born           1   8.8282943545090458E-003
 Born           2   1.2137339269589450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.41010544989682340     
 Born           1   8.8366503443789990E-003
 Born           2   1.2142579936875076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23675061424480842     
 Born           1   8.8282943545149456E-003
 Born           2   1.2137339274753266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47354882887073751     
 Born           1   8.8282943545093789E-003
 Born           2   1.2137339271855673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.20507340362006440     
 Born           1   8.8282943545097484E-003
 Born           2   1.2137339270670496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.23679821463364589     
 Born           1   8.8366503443819220E-003
 Born           2   1.2142579934550643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   250.29014872137392     
 Born           1   8.8172792355227826E-003
 Born           2   1.2002875966959927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3814965884923742     
 Born           1   8.8366503443809055E-003
 Born           2   1.2142579934299725E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.23675061424480745     
 Born           1   8.8282943545096096E-003
 Born           2   1.2137339271265857E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22027104792298377     
 Born           1   8.8282943545073683E-003
 Born           2   1.2137339269525636E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.47354882887073951     
 Born           1   8.8282943545103798E-003
 Born           2   1.2137339271592085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.23679821463364781     
 Born           1   8.8366503443806539E-003
 Born           2   1.2142579935013826E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.41010524619300215     
 Born           1   8.8282943545083814E-003
 Born           2   1.2137339269054776E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.47354882887073846     
 Born           1   8.8282943545090458E-003
 Born           2   1.2137339269589450E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.41010544989682340     
 Born           1   8.8366503443789990E-003
 Born           2   1.2142579936875076E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.23675061424480842     
 Born           1   8.8282943545149456E-003
 Born           2   1.2137339274753266E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.47354882887073751     
 Born           1   8.8282943545093789E-003
 Born           2   1.2137339271855673E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22027104792298377     
 Born           1   8.8282943545097484E-003
 Born           2   1.2137339270670496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.23679821463364589     
 Born           1   8.8366503443819220E-003
 Born           2   1.2142579934550643E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   54.673129584282250     
 Born           1   7.3144463677142372E-003
 Born           2   9.1724622823950401E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9090566491072893     
 Born           1   7.2925331576665147E-003
 Born           2   9.2529961275139646E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.24738971226194340     
 Born           1   7.2813159186845017E-003
 Born           2   9.2447721126525580E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21428871407394956     
 Born           1   7.2813159186829587E-003
 Born           2   9.2447721107529901E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49482884146559630     
 Born           1   7.2813159186890554E-003
 Born           2   9.2447721094934199E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.24743912920806649     
 Born           1   7.2925331576679693E-003
 Born           2   9.2529961276340128E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42853427344124539     
 Born           1   7.2813159186840603E-003
 Born           2   9.2447721121340739E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49482884146559319     
 Born           1   7.2813159186861072E-003
 Born           2   9.2447721113697859E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.42853448950885348     
 Born           1   7.2925331576680526E-003
 Born           2   9.2529961267996210E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.24738971226194245     
 Born           1   7.2813159186851861E-003
 Born           2   9.2447721103890929E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49482884146559231     
 Born           1   7.2813159186853891E-003
 Born           2   9.2447721119059070E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.21428871407395245     
 Born           1   7.2813159186864707E-003
 Born           2   9.2447721105713490E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.24743912920806438     
 Born           1   7.2925331576657601E-003
 Born           2   9.2529961270314472E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   253.32615313530823     
 Born           1   7.3144463677142372E-003
 Born           2   9.1724622823950401E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9090566491072893     
 Born           1   7.2925331576665147E-003
 Born           2   9.2529961275139646E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.24738971226194340     
 Born           1   7.2813159186845017E-003
 Born           2   9.2447721126525580E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.21678423958460727     
 Born           1   7.2813159186829587E-003
 Born           2   9.2447721107529901E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.49482884146559630     
 Born           1   7.2813159186890554E-003
 Born           2   9.2447721094934199E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.24743912920806649     
 Born           1   7.2925331576679693E-003
 Born           2   9.2529961276340128E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.42853427344124539     
 Born           1   7.2813159186840603E-003
 Born           2   9.2447721121340739E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.49482884146559319     
 Born           1   7.2813159186861072E-003
 Born           2   9.2447721113697859E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.42853448950885348     
 Born           1   7.2925331576680526E-003
 Born           2   9.2529961267996210E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.24738971226194245     
 Born           1   7.2813159186851861E-003
 Born           2   9.2447721103890929E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.49482884146559231     
 Born           1   7.2813159186853891E-003
 Born           2   9.2447721119059070E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.21678423958460727     
 Born           1   7.2813159186864707E-003
 Born           2   9.2447721105713490E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.24743912920806438     
 Born           1   7.2925331576657601E-003
 Born           2   9.2529961270314472E-006
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   59.923757663305281     
 Born           1   5.7865003816257084E-003
 Born           2   5.8721620403810655E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3709663149764735     
 Born           1   5.7038095359373741E-003
 Born           2   5.8543513339717566E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.25601410864118451     
 Born           1   5.6882872192053017E-003
 Born           2   5.8360049752542078E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22175895331732604     
 Born           1   5.6882872192071977E-003
 Born           2   5.8360049784251840E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.51207911962566000     
 Born           1   5.6882872192050042E-003
 Born           2   5.8360049769633475E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.25606501098620493     
 Born           1   5.7038095359388738E-003
 Born           2   5.8543513329524279E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44347344914861020     
 Born           1   5.6882872192061812E-003
 Born           2   5.8360049797401307E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.51207911962565900     
 Born           1   5.6882872192031775E-003
 Born           2   5.8360049792561835E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.44347367511055624     
 Born           1   5.7038095359379475E-003
 Born           2   5.8543513332800704E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.25601410864118607     
 Born           1   5.6882872192053832E-003
 Born           2   5.8360049748425692E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.51207911962565844     
 Born           1   5.6882872192030969E-003
 Born           2   5.8360049795168596E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22175895331733073     
 Born           1   5.6882872192044838E-003
 Born           2   5.8360049762187437E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.25606501098620282     
 Born           1   5.7038095359377332E-003
 Born           2   5.8543513335309861E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.60269882786520     
 Born           1   5.7865003816257084E-003
 Born           2   5.8721620403810655E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3709663149764735     
 Born           1   5.7038095359373741E-003
 Born           2   5.8543513339717566E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.25601410864118451     
 Born           1   5.6882872192053017E-003
 Born           2   5.8360049752542078E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22175895331732604     
 Born           1   5.6882872192071977E-003
 Born           2   5.8360049784251840E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.51207911962566000     
 Born           1   5.6882872192050042E-003
 Born           2   5.8360049769633475E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.25606501098620493     
 Born           1   5.7038095359388738E-003
 Born           2   5.8543513329524279E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.44347344914861020     
 Born           1   5.6882872192061812E-003
 Born           2   5.8360049797401307E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.51207911962565900     
 Born           1   5.6882872192031775E-003
 Born           2   5.8360049792561835E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.44347367511055624     
 Born           1   5.7038095359379475E-003
 Born           2   5.8543513332800704E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.25601410864118607     
 Born           1   5.6882872192053832E-003
 Born           2   5.8360049748425692E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.51207911962565844     
 Born           1   5.6882872192030969E-003
 Born           2   5.8360049795168596E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22175895331733073     
 Born           1   5.6882872192044838E-003
 Born           2   5.8360049762187437E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.25606501098620282     
 Born           1   5.7038095359377332E-003
 Born           2   5.8543513335309861E-006
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   63.816806137436878     
 Born           1   4.6857830077138901E-003
 Born           2   2.4033835728918129E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6736595042874223     
 Born           1   4.5395903175522809E-003
 Born           2   2.9044575847929666E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.26099097702729113     
 Born           1   4.5191968418408545E-003
 Born           2   3.3544365580882637E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22606979856609441     
 Born           1   4.5191968418364127E-003
 Born           2   3.3544365581069886E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52203371906383178     
 Born           1   4.5191968418390651E-003
 Born           2   3.3544365580036150E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.26104274203674410     
 Born           1   4.5395903175578052E-003
 Born           2   2.9044575847777467E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45209438320601208     
 Born           1   4.5191968418360692E-003
 Born           2   3.3544365580079959E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52203371906383111     
 Born           1   4.5191968418372029E-003
 Born           2   3.3544365581601323E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45209461481389296     
 Born           1   4.5395903175572292E-003
 Born           2   2.9044575847718916E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.26099097702729279     
 Born           1   4.5191968418348966E-003
 Born           2   3.3544365580940273E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52203371906383034     
 Born           1   4.5191968418392446E-003
 Born           2   3.3544365581119128E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.22606979856609916     
 Born           1   4.5191968418392776E-003
 Born           2   3.3544365581418584E-006
 call CALCTMAT
 call CALCTMAT
 Born           0  0.26104274203674177     
 Born           1   4.5395903175526895E-003
 Born           2   2.9044575847500682E-006
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.25996107134966     
 Born           1   4.6857830077138901E-003
 Born           2   2.4033835728918129E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6736595042874223     
 Born           1   4.5395903175522809E-003
 Born           2   2.9044575847929666E-006
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.26099097702729113     
 Born           1   4.5191968418408545E-003
 Born           2   3.3544365580882637E-006
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.22606979856609441     
 Born           1   4.5191968418364127E-003
 Born           2   3.3544365581069886E-006
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.52203371906383178     
 Born           1   4.5191968418390651E-003
 Born           2   3.3544365580036150E-006
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.26104274203674410     
 Born           1   4.5395903175578052E-003
 Born           2   2.9044575847777467E-006
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.45209438320601208     
 Born           1   4.5191968418360692E-003
 Born           2   3.3544365580079959E-006
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.52203371906383111     
 Born           1   4.5191968418372029E-003
 Born           2   3.3544365581601323E-006
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.45209461481389296     
 Born           1   4.5395903175572292E-003
 Born           2   2.9044575847718916E-006
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.26099097702729279     
 Born           1   4.5191968418348966E-003
 Born           2   3.3544365580940273E-006
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.52203371906383034     
 Born           1   4.5191968418392446E-003
 Born           2   3.3544365581119128E-006
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.22606979856609916     
 Born           1   4.5191968418392776E-003
 Born           2   3.3544365581418584E-006
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.26104274203674177     
 Born           1   4.5395903175526895E-003
 Born           2   2.9044575847500682E-006
 end RHOVAL
10.11.2023 12:11:15:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.69663170
          p =  0.66355228
          d =  9.59150678
          ns   9.59150678
          -------------------
          TOT 10.94649607
   ==========================
      2   s =  0.69506647
          p =  0.65543247
          d =  9.58422424
          ns   9.58422424
          -------------------
          TOT 10.92952442
   ==========================
      3   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
      4   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
      5   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
      6   s =  0.69506647
          p =  0.65543247
          d =  9.58422424
          ns   9.58422424
          -------------------
          TOT 10.92952442
   ==========================
      7   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
      8   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
      9   s =  0.69506647
          p =  0.65543247
          d =  9.58422424
          ns   9.58422424
          -------------------
          TOT 10.92952442
   ==========================
     10   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
     11   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
     12   s =  0.69506678
          p =  0.65543271
          d =  9.58422454
          ns   9.58422454
          -------------------
          TOT 10.92952525
   ==========================
     13   s =  0.69506647
          p =  0.65543247
          d =  9.58422424
          ns   9.58422424
          -------------------
          TOT 10.92952442

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

10.11.2023 12:11:15:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:15:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.946496
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.053504

  Atom    2 charge in wigner seitz cell =   28.929524
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070476

  Atom    3 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom    4 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom    5 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom    6 charge in wigner seitz cell =   28.929524
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070476

  Atom    7 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom    8 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom    9 charge in wigner seitz cell =   28.929524
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070476

  Atom   10 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom   11 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom   12 charge in wigner seitz cell =   28.929525
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070475

  Atom   13 charge in wigner seitz cell =   28.929524
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.070476

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:15:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:15:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:15:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:16:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4490D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0960D-01
      rms-error for atom  2 :v+ + v- =  1.0325D-01
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.0545D-01
      rms-error for atom  3 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.0545D-01
      rms-error for atom  4 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.0545D-01
      rms-error for atom  5 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0545D-01
      rms-error for atom  6 :v+ + v- =  1.0325D-01
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0545D-01
      rms-error for atom  7 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0545D-01
      rms-error for atom  8 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0545D-01
      rms-error for atom  9 :v+ + v- =  1.0325D-01
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.0545D-01
      rms-error for atom 10 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.0545D-01
      rms-error for atom 11 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.0545D-01
      rms-error for atom 12 :v+ + v- =  1.0324D-01
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.0545D-01
      rms-error for atom 13 :v+ + v- =  1.0325D-01
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.0545D-01
      ITERATION   2 average rms-error : v+ + v- =  1.5047D-01
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0822379918404731E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.9054755511497778E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0569672540765884E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.7350451338249515E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.1598407825790279E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.7201394451712324E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.8923256521093059E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.0601799562863204E-016
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.0594530674445160E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3514807171962285E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.0917770025014534E-018
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.1250333618911862E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.4816841279587295E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.6521105651140190E-019
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.9429928710429103E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   3.4589692499147432E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3485966031799875E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.5702108324374543E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1279463770601860E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1043083295210737E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   5.4280433685647131E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.4989515649235862E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.3698983879925822E-018
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.1216622128906572E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.0607746698916543E-005
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.8300580297508599E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.0077259947627377E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.5600583306630174E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   7.5985872641283871E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.7125934767566586E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   7.5985872641280965E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   7.4075193690017355E-019
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.5156423999746283E-017
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.6905449001385472E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.2262549874341155E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.3905292187194160E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.7100097610085946E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.2710065060485371E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.4225491900348497E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.6322992306991318E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2071561197382568E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.0910835206824376E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.0302125995873344E-005
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.2484042316534805E-005
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.8247653801888789E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.3571617363614793E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.1911379413516173E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   8.2762576219066845E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   2.6621332693507310E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   9.7515311889885081E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.0197173524227770E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   6.5111288752208506E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.5082955503046369E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.5181071453476504E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.3354722956656595E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.3528667340972903E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.1470582869956266E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.4853328010666086E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.3504908915443056E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.0302125995873628E-005
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.0042901936986464E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.2484042316530530E-005
 cutting pot. ispin           1 iatom           4 ilm          10 rms   9.7515311889885385E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.0263802859898809E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   8.2762576219067160E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.2191879840732794E-018
 cutting pot. ispin           1 iatom           4 ilm          15 rms   2.6621332693508042E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.3307361234991014E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.8784218935334383E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.1470582869959189E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.0893385101948008E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.3354722956734380E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.6978645510549397E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.3528667340973689E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.4611635137275031E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.3550111428072590E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   6.4542209423791682E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.3945418850237015E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.0302125995870976E-005
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.2484042316532563E-005
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.3168574124697585E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.4941186004130923E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.3662576487619129E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   8.2762576219067507E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   2.6621332693507722E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   9.7515311889885602E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.3964681970305389E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.7281930649049466E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.1131354292015501E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.5790411660284856E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.3354722956656263E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.3528667340973006E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.1470582869956202E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.7422864167986058E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   7.6248844339100800E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.0607746698919545E-005
 cutting pot. ispin           1 iatom           6 ilm           8 rms   8.0348742989535101E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.2102635203280441E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.3437086217635448E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   7.5985872641281507E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.1899416891953468E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   7.5985872641281627E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.8264000378593940E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.4998345929670042E-017
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.1156675011624474E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.2262549874341165E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.6717744758708237E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.5809781642566212E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.8102383553788904E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.1646926396514344E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.8174145443238007E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.3961493904635988E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.0302125995879148E-005
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.3362910770455081E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.2484042316533410E-005
 cutting pot. ispin           1 iatom           7 ilm          10 rms   9.7515311889885645E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.0192011155767511E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   8.2762576219067366E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   9.3349475273316825E-018
 cutting pot. ispin           1 iatom           7 ilm          15 rms   2.6621332693508394E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.8296496719349154E-018
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.1949028212420486E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.1470582869959191E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.6709584583407812E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.3354722956733980E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.7079828084490495E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.3528667340974236E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.2740706840757511E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0866064813187377E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.9059198891501537E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.0302125995870508E-005
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.7023131493391129E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.2484042316541487E-005
 cutting pot. ispin           1 iatom           8 ilm          10 rms   9.7515311889886198E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.3587265586258319E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   8.2762576219067724E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.9851467367127081E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   2.6621332693510031E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.0080169428117849E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.3999275709513766E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.1470582869959203E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.6080692933920269E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.3354722956734055E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.8831565421838892E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.3528667340974627E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.6377758362065103E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.0936651436769526E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.1920325092793060E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.0607746698918074E-005
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.6538911413980217E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.2959359446307537E-018
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.3057030542396681E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   7.5985872641282288E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.4980717591881146E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   7.5985872641281431E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   8.3581508556991263E-019
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.4443885799017911E-017
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.4051194712744503E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.2262549874341157E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3128463649180608E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.3484451785262601E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.3156879039827310E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.3369699549458010E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0582305173161413E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.3733738930170876E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.6961766342681094E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.0302125995876437E-005
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.2484042316527582E-005
 cutting pot. ispin           1 iatom          10 ilm          10 rms   8.6137482507762274E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.0052827422687761E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.5631948200714276E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   8.2762576219069133E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   2.6621332693507093E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   9.7515311889887076E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   9.6237613671994978E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.5240427962870373E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   5.0931335269173871E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.0511059897957576E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.3354722956656494E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.3528667340972266E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.1470582869956366E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.0884188744657479E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.3335678167972263E-018
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.0302125995876227E-005
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.7352140513307484E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.2484042316538363E-005
 cutting pot. ispin           1 iatom          11 ilm          10 rms   9.7515311889887477E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.4648698029559610E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   8.2762576219069491E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.5771002096972788E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   2.6621332693508464E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.5926986774132797E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.0243033829724762E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.1470582869959182E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.1952878195181193E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.3354722956733818E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.9433090986651629E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.3528667340973656E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   6.4588461029718718E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.9245506593966192E-018
 cutting pot. ispin           1 iatom          12 ilm           5 rms   4.2094367392409059E-018
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.6206285195088041E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.0302125995878917E-005
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.2484042316529947E-005
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.9625837595925618E-018
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.4328209964131093E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.6180672662564287E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   8.2762576219068277E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   2.6621332693505483E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   9.7515311889885981E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   8.0108185562637755E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.5408021138140923E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.5063850527941707E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.3346112958677140E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.3354722956657185E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.3528667340971840E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.1470582869956402E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.9912131676203689E-018
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3673274266881472E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.0607746698913249E-005
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.9441491825375088E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.8614018000206887E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.2314256020636889E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   7.5985872641281670E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.3001394290966782E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   7.5985872641282852E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   7.9397506348073978E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.5169669413536889E-017
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.5665857638892965E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.2262549874341230E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.4726558012328443E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6690938755147020E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.4904827361267903E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.4671807086731004E-018
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.81239776 p =  -430.97038912

       valence  contribution :  s =    -0.25758173 p =    -0.17103564
                                d =    -1.87045516
                                ns      0.00181385
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.08004556
                                   band energy per atom :   -2.2972586742

     coulomb  contribution :   0   1431.23547173  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00054342
     --------------------------------------------------------------------
     tot. coulomb contribution :   1431.23601515

     ex.-cor. contribution :   0   -130.52918420  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00252597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.52665823

     eff. pot. contribution     :  -2706.02828494
     total double counting contribution                 :  -1405.31892801

   Total contribution of atom  1 = -3309.39897357
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594119 p =    -0.17036568
                                d =    -1.85043750
                                ns      0.00183445
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845368
                                   band energy per atom :   -2.2749099314

     coulomb  contribution :   0   1430.51125394  1     -0.00007786
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51155199

     ex.-cor. contribution :   0   -130.49801030  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549198

     eff. pot. contribution     :  -2705.39066814
     total double counting contribution                 :  -1405.37460813

   Total contribution of atom  2 = -3309.39306182
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom  3 = -3309.39306274
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom  4 = -3309.39306274
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom  5 = -3309.39306274
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594119 p =    -0.17036568
                                d =    -1.85043750
                                ns      0.00183445
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845368
                                   band energy per atom :   -2.2749099314

     coulomb  contribution :   0   1430.51125394  1     -0.00007786
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51155199

     ex.-cor. contribution :   0   -130.49801030  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549198

     eff. pot. contribution     :  -2705.39066814
     total double counting contribution                 :  -1405.37460813

   Total contribution of atom  6 = -3309.39306182
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom  7 = -3309.39306274
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom  8 = -3309.39306274
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594119 p =    -0.17036568
                                d =    -1.85043750
                                ns      0.00183445
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845368
                                   band energy per atom :   -2.2749099314

     coulomb  contribution :   0   1430.51125394  1     -0.00007786
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51155199

     ex.-cor. contribution :   0   -130.49801030  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549198

     eff. pot. contribution     :  -2705.39066814
     total double counting contribution                 :  -1405.37460813

   Total contribution of atom  9 = -3309.39306182
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom 10 = -3309.39306274
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom 11 = -3309.39306274
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594142 p =    -0.17036572
                                d =    -1.85043763
                                ns      0.00183446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845407
                                   band energy per atom :   -2.2749103183

     coulomb  contribution :   0   1430.51127973  1     -0.00007787
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51157776

     ex.-cor. contribution :   0   -130.49801140  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251983
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549307

     eff. pot. contribution     :  -2705.39069336
     total double counting contribution                 :  -1405.37460867

   Total contribution of atom 12 = -3309.39306274
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.79935822 p =  -430.94418552

       valence  contribution :  s =    -0.25594119 p =    -0.17036568
                                d =    -1.85043750
                                ns      0.00183445
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.01845368
                                   band energy per atom :   -2.2749099314

     coulomb  contribution :   0   1430.51125394  1     -0.00007786
                               2     -0.00000144  3      0.00000065
                               4      0.00037670
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.51155199

     ex.-cor. contribution :   0   -130.49801030  1     -0.00000137
                               2     -0.00000012  3      0.00000000
                               4      0.00251982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.49549198

     eff. pot. contribution     :  -2705.39066814
     total double counting contribution                 :  -1405.37460813

   Total contribution of atom 13 = -3309.39306182
                                   sum of band energies :  -29.5961809464
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.11572276
                                eV  :  -585350.30210077
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:16:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:11:16:  >>>>>>>>>>>>>>>>>>>>>  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   1056.7397538168605     
 Born           1   3.1081482190003031E-002
 Born           2   5.0571067617257829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1644380812086266     
 Born           1   3.1922935968524926E-002
 Born           2   5.6148774249798638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132835374534892     
 Born           1   3.1827584215572031E-002
 Born           2   5.5294957500705719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132818406976287     
 Born           1   3.1827584215576514E-002
 Born           2   5.5294957487020628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0265493461706350     
 Born           1   3.1827584215571109E-002
 Born           2   5.5294957502633038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132824592942542     
 Born           1   3.1922935968529777E-002
 Born           2   5.6148774246434562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0265472481131619     
 Born           1   3.1827584215579553E-002
 Born           2   5.5294957488042658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0265493461706252     
 Born           1   3.1827584215576146E-002
 Born           2   5.5294957497476132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0265469999978101     
 Born           1   3.1922935968521894E-002
 Born           2   5.6148774239187362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132835374534805     
 Born           1   3.1827584215582731E-002
 Born           2   5.5294957493529677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0265493461706292     
 Born           1   3.1827584215581808E-002
 Born           2   5.5294957492924888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132818406976372     
 Born           1   3.1827584215571032E-002
 Born           2   5.5294957502484055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0132824592942522     
 Born           1   3.1922935968520194E-002
 Born           2   5.6148774244174556E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1107.1288025254910     
 Born           1   3.1081482190003031E-002
 Born           2   5.0571067617257829E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.5599662215092311     
 Born           1   3.1922935968524926E-002
 Born           2   5.6148774249798638E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0132835374534892     
 Born           1   3.1827584215572031E-002
 Born           2   5.5294957500705719E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0132818406976287     
 Born           1   3.1827584215576514E-002
 Born           2   5.5294957487020628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0265493461706350     
 Born           1   3.1827584215571109E-002
 Born           2   5.5294957502633038E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0132824592942542     
 Born           1   3.1922935968529777E-002
 Born           2   5.6148774246434562E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0265472481131619     
 Born           1   3.1827584215579553E-002
 Born           2   5.5294957488042658E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0265493461706252     
 Born           1   3.1827584215576146E-002
 Born           2   5.5294957497476132E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0265469999978101     
 Born           1   3.1922935968521894E-002
 Born           2   5.6148774239187362E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0132835374534805     
 Born           1   3.1827584215582731E-002
 Born           2   5.5294957493529677E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0265493461706292     
 Born           1   3.1827584215581808E-002
 Born           2   5.5294957492924888E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0132818406976372     
 Born           1   3.1827584215571032E-002
 Born           2   5.5294957502484055E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0132824592942522     
 Born           1   3.1922935968520194E-002
 Born           2   5.6148774244174556E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   67.354462335170197     
 Born           1   3.0925846545526169E-002
 Born           2   5.0087511125792715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1302945179630943     
 Born           1   3.1759642626526655E-002
 Born           2   5.5586248069375764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113154101120814     
 Born           1   3.1665757394940347E-002
 Born           2   5.4745481198537666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113137166440838     
 Born           1   3.1665757394934754E-002
 Born           2   5.4745481201162628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226131362484865     
 Born           1   3.1665757394939195E-002
 Born           2   5.4745481199588041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113143337813577     
 Born           1   3.1759642626524018E-002
 Born           2   5.5586248065367224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226110418691206     
 Born           1   3.1665757394934754E-002
 Born           2   5.4745481201601798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226131362484754     
 Born           1   3.1665757394932985E-002
 Born           2   5.4745481198643315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226107943385170     
 Born           1   3.1759642626524198E-002
 Born           2   5.5586248071875141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113154101120729     
 Born           1   3.1665757394942956E-002
 Born           2   5.4745481198727618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226131362484812     
 Born           1   3.1665757394938585E-002
 Born           2   5.4745481198710292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113137166440906     
 Born           1   3.1665757394940063E-002
 Born           2   5.4745481198682333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0113143337813562     
 Born           1   3.1759642626521312E-002
 Born           2   5.5586248065138160E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1103.1767935028281     
 Born           1   3.0925846545526169E-002
 Born           2   5.0087511125792715E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.5222663906038356     
 Born           1   3.1759642626526655E-002
 Born           2   5.5586248069375764E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0113154101120814     
 Born           1   3.1665757394940347E-002
 Born           2   5.4745481198537666E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0113137166440838     
 Born           1   3.1665757394934754E-002
 Born           2   5.4745481201162628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0226131362484865     
 Born           1   3.1665757394939195E-002
 Born           2   5.4745481199588041E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0113143337813577     
 Born           1   3.1759642626524018E-002
 Born           2   5.5586248065367224E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0226110418691206     
 Born           1   3.1665757394934754E-002
 Born           2   5.4745481201601798E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0226131362484754     
 Born           1   3.1665757394932985E-002
 Born           2   5.4745481198643315E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0226107943385170     
 Born           1   3.1759642626524198E-002
 Born           2   5.5586248071875141E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0113154101120729     
 Born           1   3.1665757394942956E-002
 Born           2   5.4745481198727618E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0226131362484812     
 Born           1   3.1665757394938585E-002
 Born           2   5.4745481198710292E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0113137166440906     
 Born           1   3.1665757394940063E-002
 Born           2   5.4745481198682333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0113143337813562     
 Born           1   3.1759642626521312E-002
 Born           2   5.5586248065138160E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   68.102695242865067     
 Born           1   3.0650419434093527E-002
 Born           2   4.9351510275490220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0594634050671221     
 Born           1   3.1468855816485529E-002
 Born           2   5.4699806596916455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073906237841939     
 Born           1   3.1377991536664547E-002
 Born           2   5.3884628869519191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073889368708111     
 Born           1   3.1377991536671153E-002
 Born           2   5.3884628867232825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147636434337848     
 Born           1   3.1377991536665102E-002
 Born           2   5.3884628869502128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073895510749664     
 Born           1   3.1468855816481116E-002
 Born           2   5.4699806599536646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147615563840171     
 Born           1   3.1377991536671146E-002
 Born           2   5.3884628867245422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147636434337741     
 Born           1   3.1377991536670986E-002
 Born           2   5.3884628867455249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147613099804191     
 Born           1   3.1468855816482261E-002
 Born           2   5.4699806596681732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073906237841848     
 Born           1   3.1377991536665144E-002
 Born           2   5.3884628866318247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0147636434337799     
 Born           1   3.1377991536669952E-002
 Born           2   5.3884628872670038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073889368708187     
 Born           1   3.1377991536664387E-002
 Born           2   5.3884628868778403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0073895510749633     
 Born           1   3.1468855816481699E-002
 Born           2   5.4699806600539235E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.8312718289951     
 Born           1   3.0650419434093527E-002
 Born           2   4.9351510275490220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4441571221745053     
 Born           1   3.1468855816485529E-002
 Born           2   5.4699806596916455E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0073906237841939     
 Born           1   3.1377991536664547E-002
 Born           2   5.3884628869519191E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0073889368708111     
 Born           1   3.1377991536671153E-002
 Born           2   5.3884628867232825E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0147636434337848     
 Born           1   3.1377991536665102E-002
 Born           2   5.3884628869502128E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0073895510749664     
 Born           1   3.1468855816481116E-002
 Born           2   5.4699806599536646E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0147615563840171     
 Born           1   3.1377991536671146E-002
 Born           2   5.3884628867245422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0147636434337741     
 Born           1   3.1377991536670986E-002
 Born           2   5.3884628867455249E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0147613099804191     
 Born           1   3.1468855816482261E-002
 Born           2   5.4699806596681732E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0073906237841848     
 Born           1   3.1377991536665144E-002
 Born           2   5.3884628866318247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0147636434337799     
 Born           1   3.1377991536669952E-002
 Born           2   5.3884628872670038E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0073889368708187     
 Born           1   3.1377991536664387E-002
 Born           2   5.3884628868778403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0073895510749633     
 Born           1   3.1468855816481699E-002
 Born           2   5.4699806600539235E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   19.477760281898050     
 Born           1   3.0541512000869398E-002
 Born           2   4.9087251420498440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0354322723166018     
 Born           1   3.1354317998013949E-002
 Born           2   5.4382827324850936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053062110117494     
 Born           1   3.1264524101518289E-002
 Born           2   5.3576583761484651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053045275980284     
 Born           1   3.1264524101501254E-002
 Born           2   5.3576583767281168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0105948261850450     
 Born           1   3.1264524101518539E-002
 Born           2   5.3576583761514229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053051403704507     
 Born           1   3.1354317998014497E-002
 Born           2   5.4382827320239594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0105927432723991     
 Born           1   3.1264524101501524E-002
 Born           2   5.3576583768803103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0105948261850362     
 Born           1   3.1264524101501198E-002
 Born           2   5.3576583769099314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0105924974096756     
 Born           1   3.1354317998009688E-002
 Born           2   5.4382827328005721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053062110117401     
 Born           1   3.1264524101518809E-002
 Born           2   5.3576583762459565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0105948261850397     
 Born           1   3.1264524101518865E-002
 Born           2   5.3576583759019473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053045275980346     
 Born           1   3.1264524101518525E-002
 Born           2   5.3576583761490553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0053051403704487     
 Born           1   3.1354317998012200E-002
 Born           2   5.4382827324022646E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1091.0877380588693     
 Born           1   3.0541512000869398E-002
 Born           2   4.9087251420498440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4173585572487926     
 Born           1   3.1354317998013949E-002
 Born           2   5.4382827324850936E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0053062110117494     
 Born           1   3.1264524101518289E-002
 Born           2   5.3576583761484651E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0053045275980284     
 Born           1   3.1264524101501254E-002
 Born           2   5.3576583767281168E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0105948261850450     
 Born           1   3.1264524101518539E-002
 Born           2   5.3576583761514229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0053051403704507     
 Born           1   3.1354317998014497E-002
 Born           2   5.4382827320239594E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0105927432723991     
 Born           1   3.1264524101501524E-002
 Born           2   5.3576583768803103E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0105948261850362     
 Born           1   3.1264524101501198E-002
 Born           2   5.3576583769099314E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0105924974096756     
 Born           1   3.1354317998009688E-002
 Born           2   5.4382827328005721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0053062110117401     
 Born           1   3.1264524101518809E-002
 Born           2   5.3576583762459565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0105948261850397     
 Born           1   3.1264524101518865E-002
 Born           2   5.3576583759019473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0053045275980346     
 Born           1   3.1264524101518525E-002
 Born           2   5.3576583761490553E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0053051403704487     
 Born           1   3.1354317998012200E-002
 Born           2   5.4382827324022646E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.3705905992416967     
 Born           1   3.0495021877146488E-002
 Born           2   4.9033712149543596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0432678738666814     
 Born           1   3.1308213432893778E-002
 Born           2   5.4339131779083911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022907528948748     
 Born           1   3.1218203250799798E-002
 Born           2   5.3530869038180614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022890745991193     
 Born           1   3.1218203250800072E-002
 Born           2   5.3530869038082142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0045638288671355     
 Born           1   3.1218203250799780E-002
 Born           2   5.3530869037552075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022896856911796     
 Born           1   3.1308213432889087E-002
 Born           2   5.4339131776266646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0045617526907438     
 Born           1   3.1218203250802424E-002
 Born           2   5.3530869036995920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0045638288671270     
 Born           1   3.1218203250802441E-002
 Born           2   5.3530869038435910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0045615074416694     
 Born           1   3.1308213432885548E-002
 Born           2   5.4339131774944170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022907528948672     
 Born           1   3.1218203250809411E-002
 Born           2   5.3530869029597474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0045638288671301     
 Born           1   3.1218203250799079E-002
 Born           2   5.3530869042210906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022890745991264     
 Born           1   3.1218203250791700E-002
 Born           2   5.3530869044430349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0022896856911783     
 Born           1   3.1308213432887769E-002
 Born           2   5.4339131774931024E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.2884768651859     
 Born           1   3.0495021877146488E-002
 Born           2   4.9033712149543596E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4245684220940600     
 Born           1   3.1308213432893778E-002
 Born           2   5.4339131779083911E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0022907528948748     
 Born           1   3.1218203250799798E-002
 Born           2   5.3530869038180614E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0022890745991193     
 Born           1   3.1218203250800072E-002
 Born           2   5.3530869038082142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0045638288671355     
 Born           1   3.1218203250799780E-002
 Born           2   5.3530869037552075E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0022896856911796     
 Born           1   3.1308213432889087E-002
 Born           2   5.4339131776266646E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0045617526907438     
 Born           1   3.1218203250802424E-002
 Born           2   5.3530869036995920E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0045638288671270     
 Born           1   3.1218203250802441E-002
 Born           2   5.3530869038435910E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0045615074416694     
 Born           1   3.1308213432885548E-002
 Born           2   5.4339131774944170E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0022907528948672     
 Born           1   3.1218203250809411E-002
 Born           2   5.3530869029597474E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0045638288671301     
 Born           1   3.1218203250799079E-002
 Born           2   5.3530869042210906E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0022890745991264     
 Born           1   3.1218203250791700E-002
 Born           2   5.3530869044430349E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0022896856911783     
 Born           1   3.1308213432887769E-002
 Born           2   5.4339131774931024E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   5.4396487190736789     
 Born           1   3.0412749657938779E-002
 Born           2   4.8939618433867004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0575730971513475     
 Born           1   3.1226675862005102E-002
 Born           2   5.4263061411943963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692785471892542     
 Born           1   3.1136271166055805E-002
 Born           2   5.3451114262219343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692618552501988     
 Born           1   3.1136271166063330E-002
 Born           2   5.3451114248555400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9938378890299908     
 Born           1   3.1136271166057390E-002
 Born           2   5.3451114262228369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692679362925674     
 Born           1   3.1226675862022265E-002
 Born           2   5.4263061408134280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9938358248336758     
 Born           1   3.1136271166060065E-002
 Born           2   5.3451114255336380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9938378890299797     
 Born           1   3.1136271166064537E-002
 Born           2   5.3451114255987958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9938355806761041     
 Born           1   3.1226675862012259E-002
 Born           2   5.4263061407698769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692785471891598     
 Born           1   3.1136271166058826E-002
 Born           2   5.3451114258657312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9938378890299857     
 Born           1   3.1136271166060107E-002
 Born           2   5.3451114255337051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692618552502787     
 Born           1   3.1136271166062497E-002
 Born           2   5.3451114257949389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99692679362925440     
 Born           1   3.1226675862015264E-002
 Born           2   5.4263061406544792E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1083.3260634979038     
 Born           1   3.0412749657938779E-002
 Born           2   4.8939618433867004E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4377497788801863     
 Born           1   3.1226675862005102E-002
 Born           2   5.4263061411943963E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99692785471892542     
 Born           1   3.1136271166055805E-002
 Born           2   5.3451114262219343E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99692618552501988     
 Born           1   3.1136271166063330E-002
 Born           2   5.3451114248555400E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9938378890299908     
 Born           1   3.1136271166057390E-002
 Born           2   5.3451114262228369E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99692679362925674     
 Born           1   3.1226675862022265E-002
 Born           2   5.4263061408134280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9938358248336758     
 Born           1   3.1136271166060065E-002
 Born           2   5.3451114255336380E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9938378890299797     
 Born           1   3.1136271166064537E-002
 Born           2   5.3451114255987958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9938355806761041     
 Born           1   3.1226675862012259E-002
 Born           2   5.4263061407698769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99692785471891598     
 Born           1   3.1136271166058826E-002
 Born           2   5.3451114258657312E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9938378890299857     
 Born           1   3.1136271166060107E-002
 Born           2   5.3451114255337051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99692618552502787     
 Born           1   3.1136271166062497E-002
 Born           2   5.3451114257949389E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99692679362925440     
 Born           1   3.1226675862015264E-002
 Born           2   5.4263061406544792E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   8.4229394163635938     
 Born           1   3.0296991063588952E-002
 Born           2   4.8808728402830773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0787126122689403     
 Born           1   3.1112071426243747E-002
 Born           2   5.4158919239104817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98932078532471646     
 Born           1   3.1021084599825437E-002
 Born           2   5.3341532468053607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98931912904081698     
 Born           1   3.1021084599824538E-002
 Born           2   5.3341532468660956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9786235482838732     
 Born           1   3.1021084599823626E-002
 Born           2   5.3341532469814764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98931973290841402     
 Born           1   3.1112071426251383E-002
 Born           2   5.4158919234042718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9786215010806549     
 Born           1   3.1021084599824538E-002
 Born           2   5.3341532468611415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9786235482838634     
 Born           1   3.1021084599824833E-002
 Born           2   5.3341532467468056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9786212584716301     
 Born           1   3.1112071426245769E-002
 Born           2   5.4158919243629613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98932078532470846     
 Born           1   3.1021084599823771E-002
 Born           2   5.3341532467086329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9786235482838679     
 Born           1   3.1021084599828986E-002
 Born           2   5.3341532463642557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98931912904082420     
 Born           1   3.1021084599825433E-002
 Born           2   5.3341532471622089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98931973290841180     
 Born           1   3.1112071426234338E-002
 Born           2   5.4158919251522943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1076.3234302915453     
 Born           1   3.0296991063588952E-002
 Born           2   4.8808728402830773E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4572691396171198     
 Born           1   3.1112071426243747E-002
 Born           2   5.4158919239104817E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.98932078532471646     
 Born           1   3.1021084599825437E-002
 Born           2   5.3341532468053607E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98931912904081698     
 Born           1   3.1021084599824538E-002
 Born           2   5.3341532468660956E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9786235482838732     
 Born           1   3.1021084599823626E-002
 Born           2   5.3341532469814764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.98931973290841402     
 Born           1   3.1112071426251383E-002
 Born           2   5.4158919234042718E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9786215010806549     
 Born           1   3.1021084599824538E-002
 Born           2   5.3341532468611415E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9786235482838634     
 Born           1   3.1021084599824833E-002
 Born           2   5.3341532467468056E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9786212584716301     
 Born           1   3.1112071426245769E-002
 Born           2   5.4158919243629613E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.98932078532470846     
 Born           1   3.1021084599823771E-002
 Born           2   5.3341532467086329E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9786235482838679     
 Born           1   3.1021084599828986E-002
 Born           2   5.3341532463642557E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98931912904082420     
 Born           1   3.1021084599825433E-002
 Born           2   5.3341532471622089E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.98931973290841180     
 Born           1   3.1112071426234338E-002
 Born           2   5.4158919251522943E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   11.207829182055280     
 Born           1   3.0151023580014032E-002
 Born           2   4.8646414820626391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1072183021435631     
 Born           1   3.0967779164516575E-002
 Born           2   5.4032867809091752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961583205763769     
 Born           1   3.0876009045105814E-002
 Born           2   5.3208155458451684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961419224302371     
 Born           1   3.0876009045105502E-002
 Born           2   5.3208155457914448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9592133867460950     
 Born           1   3.0876009045108180E-002
 Born           2   5.3208155453713063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961479070827362     
 Born           1   3.0967779164512245E-002
 Born           2   5.4032867803759706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9592113612222704     
 Born           1   3.0876009045105495E-002
 Born           2   5.3208155457924870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9592133867460844     
 Born           1   3.0876009045104898E-002
 Born           2   5.3208155453773412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9592111205893110     
 Born           1   3.0967779164516259E-002
 Born           2   5.4032867808770265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961583205762803     
 Born           1   3.0876009045110790E-002
 Born           2   5.3208155461660502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9592133867460877     
 Born           1   3.0876009045102286E-002
 Born           2   5.3208155463544893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961419224303059     
 Born           1   3.0876009045108389E-002
 Born           2   5.3208155455592202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97961479070827118     
 Born           1   3.0967779164511138E-002
 Born           2   5.4032867810017640E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1067.4548263063134     
 Born           1   3.0151023580014032E-002
 Born           2   4.8646414820626391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.4836587174260436     
 Born           1   3.0967779164516575E-002
 Born           2   5.4032867809091752E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.97961583205763769     
 Born           1   3.0876009045105814E-002
 Born           2   5.3208155458451684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.97961419224302371     
 Born           1   3.0876009045105502E-002
 Born           2   5.3208155457914448E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9592133867460950     
 Born           1   3.0876009045108180E-002
 Born           2   5.3208155453713063E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.97961479070827362     
 Born           1   3.0967779164512245E-002
 Born           2   5.4032867803759706E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9592113612222704     
 Born           1   3.0876009045105495E-002
 Born           2   5.3208155457924870E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9592133867460844     
 Born           1   3.0876009045104898E-002
 Born           2   5.3208155453773412E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9592111205893110     
 Born           1   3.0967779164516259E-002
 Born           2   5.4032867808770265E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.97961583205762803     
 Born           1   3.0876009045110790E-002
 Born           2   5.3208155461660502E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9592133867460877     
 Born           1   3.0876009045102286E-002
 Born           2   5.3208155463544893E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.97961419224303059     
 Born           1   3.0876009045108389E-002
 Born           2   5.3208155455592202E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.97961479070827118     
 Born           1   3.0967779164511138E-002
 Born           2   5.4032867810017640E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   13.736104584102792     
 Born           1   2.9979021558572266E-002
 Born           2   4.8459552804190232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1437996954948204     
 Born           1   3.0798106293712449E-002
 Born           2   5.3892827403275551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799642670887487     
 Born           1   3.0705333867621191E-002
 Born           2   5.3058729697424493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799480661085424     
 Born           1   3.0705333867619988E-002
 Born           2   5.3058729701499500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9359742746126414     
 Born           1   3.0705333867618988E-002
 Born           2   5.3058729700223964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799539861226369     
 Born           1   3.0798106293723117E-002
 Born           2   5.3892827400929419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9359722750451434     
 Born           1   3.0705333867619380E-002
 Born           2   5.3058729698033584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9359742746126321     
 Born           1   3.0705333867620605E-002
 Born           2   5.3058729694486481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9359720367786597     
 Born           1   3.0798106293709087E-002
 Born           2   5.3892827404286665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799642670886599     
 Born           1   3.0705333867617667E-002
 Born           2   5.3058729696181753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9359742746126358     
 Born           1   3.0705333867615172E-002
 Born           2   5.3058729702532237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799480661086090     
 Born           1   3.0705333867617864E-002
 Born           2   5.3058729698393071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96799539861226092     
 Born           1   3.0798106293711970E-002
 Born           2   5.3892827402628737E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1056.9398457727214     
 Born           1   2.9979021558572266E-002
 Born           2   4.8459552804190232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.5176233640978882     
 Born           1   3.0798106293712449E-002
 Born           2   5.3892827403275551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96799642670887487     
 Born           1   3.0705333867621191E-002
 Born           2   5.3058729697424493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96799480661085424     
 Born           1   3.0705333867619988E-002
 Born           2   5.3058729701499500E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9359742746126414     
 Born           1   3.0705333867618988E-002
 Born           2   5.3058729700223964E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96799539861226369     
 Born           1   3.0798106293723117E-002
 Born           2   5.3892827400929419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9359722750451434     
 Born           1   3.0705333867619380E-002
 Born           2   5.3058729698033584E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9359742746126321     
 Born           1   3.0705333867620605E-002
 Born           2   5.3058729694486481E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9359720367786597     
 Born           1   3.0798106293709087E-002
 Born           2   5.3892827404286665E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96799642670886599     
 Born           1   3.0705333867617667E-002
 Born           2   5.3058729696181753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9359742746126358     
 Born           1   3.0705333867615172E-002
 Born           2   5.3058729702532237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96799480661086090     
 Born           1   3.0705333867617864E-002
 Born           2   5.3058729698393071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96799539861226092     
 Born           1   3.0798106293711970E-002
 Born           2   5.3892827402628737E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   15.966524197192639     
 Born           1   2.9785959944138830E-002
 Born           2   4.8256386075827063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1893501911930069     
 Born           1   3.0608192060456431E-002
 Born           2   5.3748351581122466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467648201062150     
 Born           1   3.0514176099541001E-002
 Born           2   5.2902589957338972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467488451279525     
 Born           1   3.0514176099541046E-002
 Born           2   5.2902589956706611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9093340448232778     
 Born           1   3.0514176099538135E-002
 Born           2   5.2902589961423311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467546911034107     
 Born           1   3.0608192060458762E-002
 Born           2   5.3748351570582665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9093320750119196     
 Born           1   3.0514176099541077E-002
 Born           2   5.2902589959067848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9093340448232683     
 Born           1   3.0514176099541119E-002
 Born           2   5.2902589954893906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9093318394589633     
 Born           1   3.0608192060453947E-002
 Born           2   5.3748351581103411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467648201061328     
 Born           1   3.0514176099549831E-002
 Born           2   5.2902589955959257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9093340448232721     
 Born           1   3.0514176099544529E-002
 Born           2   5.2902589959503744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467488451280136     
 Born           1   3.0514176099543388E-002
 Born           2   5.2902589954313459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95467546911033907     
 Born           1   3.0608192060451764E-002
 Born           2   5.3748351582227722E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1045.0368787551970     
 Born           1   2.9785959944138830E-002
 Born           2   4.8256386075827063E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.5600417686509052     
 Born           1   3.0608192060456431E-002
 Born           2   5.3748351581122466E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95467648201062150     
 Born           1   3.0514176099541001E-002
 Born           2   5.2902589957338972E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95467488451279525     
 Born           1   3.0514176099541046E-002
 Born           2   5.2902589956706611E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9093340448232778     
 Born           1   3.0514176099538135E-002
 Born           2   5.2902589961423311E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95467546911034107     
 Born           1   3.0608192060458762E-002
 Born           2   5.3748351570582665E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9093320750119196     
 Born           1   3.0514176099541077E-002
 Born           2   5.2902589959067848E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9093340448232683     
 Born           1   3.0514176099541119E-002
 Born           2   5.2902589954893906E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9093318394589633     
 Born           1   3.0608192060453947E-002
 Born           2   5.3748351581103411E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95467648201061328     
 Born           1   3.0514176099549831E-002
 Born           2   5.2902589955959257E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9093340448232721     
 Born           1   3.0514176099544529E-002
 Born           2   5.2902589959503744E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95467488451280136     
 Born           1   3.0514176099543388E-002
 Born           2   5.2902589954313459E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95467546911033907     
 Born           1   3.0608192060451764E-002
 Born           2   5.3748351582227722E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   17.873078904248018     
 Born           1   2.9577489048250336E-002
 Born           2   4.8046346090266160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2449446425604775     
 Born           1   3.0403882683136940E-002
 Born           2   5.3610454163590860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95074013937189883     
 Born           1   3.0308355421614419E-002
 Born           2   5.2750484589226868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93989029198646734     
 Born           1   3.0308355421617764E-002
 Born           2   5.2750484587958690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9018330705655422     
 Born           1   3.0308355421609926E-002
 Born           2   5.2750484590119789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95109293119561789     
 Born           1   3.0403882683132589E-002
 Born           2   5.3610454169392331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8797625014901720     
 Born           1   3.0308355421620074E-002
 Born           2   5.2750484585625121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9018330705655331     
 Born           1   3.0308355421620064E-002
 Born           2   5.2750484585918845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8797622689499522     
 Born           1   3.0403882683134924E-002
 Born           2   5.3610454173527722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95074013937189106     
 Born           1   3.0308355421616397E-002
 Born           2   5.2750484588409427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9018330705655377     
 Born           1   3.0308355421609621E-002
 Born           2   5.2750484595159805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93989029198647434     
 Born           1   3.0308355421613489E-002
 Born           2   5.2750484589225641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95109293119560545     
 Born           1   3.0403882683138116E-002
 Born           2   5.3610454171043157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1032.0352761468914     
 Born           1   2.9577489048250336E-002
 Born           2   4.8046346090266160E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.6119566036565938     
 Born           1   3.0403882683136940E-002
 Born           2   5.3610454163590860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95074013937189883     
 Born           1   3.0308355421614419E-002
 Born           2   5.2750484589226868E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.93989029198646734     
 Born           1   3.0308355421617764E-002
 Born           2   5.2750484587958690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9018330705655422     
 Born           1   3.0308355421609926E-002
 Born           2   5.2750484590119789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95109293119561789     
 Born           1   3.0403882683132589E-002
 Born           2   5.3610454169392331E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8797625014901720     
 Born           1   3.0308355421620074E-002
 Born           2   5.2750484585625121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9018330705655331     
 Born           1   3.0308355421620064E-002
 Born           2   5.2750484585918845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8797622689499522     
 Born           1   3.0403882683134924E-002
 Born           2   5.3610454173527722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95074013937189106     
 Born           1   3.0308355421616397E-002
 Born           2   5.2750484588409427E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9018330705655377     
 Born           1   3.0308355421609621E-002
 Born           2   5.2750484595159805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.93989029198647434     
 Born           1   3.0308355421613489E-002
 Born           2   5.2750484589225641E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95109293119560545     
 Born           1   3.0403882683138116E-002
 Born           2   5.3610454171043157E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   19.447056778355858     
 Born           1   2.9359768763300334E-002
 Born           2   4.7839801260585795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3118157987094112     
 Born           1   3.0191565763073365E-002
 Born           2   5.3491362217139231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95508800206272537     
 Born           1   3.0094228821933553E-002
 Born           2   5.2614327492521086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92388780296655504     
 Born           1   3.0094228821928470E-002
 Born           2   5.2614327493653562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9105304023922076     
 Born           1   3.0094228821932075E-002
 Born           2   5.2614327492520551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95544240033111505     
 Born           1   3.0191565763076706E-002
 Born           2   5.3491362218275332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8477571109301041     
 Born           1   3.0094228821928436E-002
 Born           2   5.2614327493656029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9105304023922001     
 Born           1   3.0094228821927232E-002
 Born           2   5.2614327494854160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8477568816518752     
 Born           1   3.0191565763076959E-002
 Born           2   5.3491362217702941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95508800206271749     
 Born           1   3.0094228821934847E-002
 Born           2   5.2614327490734531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9105304023922054     
 Born           1   3.0094228821930812E-002
 Born           2   5.2614327490731075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92388780296656259     
 Born           1   3.0094228821932086E-002
 Born           2   5.2614327493720884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95544240033110406     
 Born           1   3.0191565763065552E-002
 Born           2   5.3491362225188104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1018.2460434266212     
 Born           1   2.9359768763300334E-002
 Born           2   4.7839801260585795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.6745400183321713     
 Born           1   3.0191565763073365E-002
 Born           2   5.3491362217139231E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95508800206272537     
 Born           1   3.0094228821933553E-002
 Born           2   5.2614327492521086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.92388780296655504     
 Born           1   3.0094228821928470E-002
 Born           2   5.2614327493653562E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9105304023922076     
 Born           1   3.0094228821932075E-002
 Born           2   5.2614327492520551E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95544240033111505     
 Born           1   3.0191565763076706E-002
 Born           2   5.3491362218275332E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8477571109301041     
 Born           1   3.0094228821928436E-002
 Born           2   5.2614327493656029E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9105304023922001     
 Born           1   3.0094228821927232E-002
 Born           2   5.2614327494854160E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8477568816518752     
 Born           1   3.0191565763076959E-002
 Born           2   5.3491362217702941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95508800206271749     
 Born           1   3.0094228821934847E-002
 Born           2   5.2614327490734531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9105304023922054     
 Born           1   3.0094228821930812E-002
 Born           2   5.2614327490731075E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.92388780296656259     
 Born           1   3.0094228821932086E-002
 Born           2   5.2614327493720884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95544240033110406     
 Born           1   3.0191565763065552E-002
 Born           2   5.3491362225188104E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   20.700634335883301     
 Born           1   2.9139242625157581E-002
 Born           2   4.7647697115392979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3912855412755722     
 Born           1   2.9977944508176937E-002
 Born           2   5.3404148464960641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96095811729457425     
 Born           1   2.9878465466159260E-002
 Born           2   5.2506832484974180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90691042825597257     
 Born           1   2.9878465466166345E-002
 Born           2   5.2506832487215389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9222728141604428     
 Born           1   2.9878465466158702E-002
 Born           2   5.2506832485559805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96131469686716020     
 Born           1   2.9977944508170828E-002
 Born           2   5.3404148457494377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8138019336499283     
 Born           1   2.9878465466165176E-002
 Born           2   5.2506832486621612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9222728141604333     
 Born           1   2.9878465466166328E-002
 Born           2   5.2506832486619863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8138017078342128     
 Born           1   2.9977944508171310E-002
 Born           2   5.3404148458458497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96095811729456615     
 Born           1   2.9878465466155142E-002
 Born           2   5.2506832490936553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9222728141604384     
 Born           1   2.9878465466163514E-002
 Born           2   5.2506832484726772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90691042825598056     
 Born           1   2.9878465466158671E-002
 Born           2   5.2506832485564542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96131469686714954     
 Born           1   2.9977944508167927E-002
 Born           2   5.3404148458734691E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1003.9906389830318     
 Born           1   2.9139242625157581E-002
 Born           2   4.7647697115392979E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.7490088773255783     
 Born           1   2.9977944508176937E-002
 Born           2   5.3404148464960641E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96095811729457425     
 Born           1   2.9878465466159260E-002
 Born           2   5.2506832484974180E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.90691042825597257     
 Born           1   2.9878465466166345E-002
 Born           2   5.2506832487215389E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9222728141604428     
 Born           1   2.9878465466158702E-002
 Born           2   5.2506832485559805E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96131469686716020     
 Born           1   2.9977944508170828E-002
 Born           2   5.3404148457494377E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8138019336499283     
 Born           1   2.9878465466165176E-002
 Born           2   5.2506832486621612E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9222728141604333     
 Born           1   2.9878465466166328E-002
 Born           2   5.2506832486619863E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8138017078342128     
 Born           1   2.9977944508171310E-002
 Born           2   5.3404148458458497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96095811729456615     
 Born           1   2.9878465466155142E-002
 Born           2   5.2506832490936553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9222728141604384     
 Born           1   2.9878465466163514E-002
 Born           2   5.2506832484726772E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.90691042825598056     
 Born           1   2.9878465466158671E-002
 Born           2   5.2506832485564542E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96131469686714954     
 Born           1   2.9977944508167927E-002
 Born           2   5.3404148458734691E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   21.671967885271251     
 Born           1   2.8922318346029725E-002
 Born           2   4.7481021574585720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4846067785738484     
 Born           1   2.9769718255327336E-002
 Born           2   5.3362167807659195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96866642239125433     
 Born           1   2.9667728588799906E-002
 Born           2   5.2440955935715730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88917729652305821     
 Born           1   2.9667728588799312E-002
 Born           2   5.2440955934828737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9376923012268590     
 Born           1   2.9667728588801082E-002
 Born           2   5.2440955935864496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96902587883657165     
 Born           1   2.9769718255316782E-002
 Born           2   5.3362167814383905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7783352358872206     
 Born           1   2.9667728588798129E-002
 Born           2   5.2440955934828764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9376923012268497     
 Born           1   2.9667728588801682E-002
 Born           2   5.2440955934678189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7783350136917841     
 Born           1   2.9769718255326184E-002
 Born           2   5.3362167804953094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96866642239124590     
 Born           1   2.9667728588804110E-002
 Born           2   5.2440955923624917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9376923012268539     
 Born           1   2.9667728588803538E-002
 Born           2   5.2440955925697187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88917729652306332     
 Born           1   2.9667728588801085E-002
 Born           2   5.2440955935274466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96902587883656022     
 Born           1   2.9769718255319075E-002
 Born           2   5.3362167815966495E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   989.58698520796088     
 Born           1   2.8922318346029725E-002
 Born           2   4.7481021574585720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.8364436908056021     
 Born           1   2.9769718255327336E-002
 Born           2   5.3362167807659195E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96866642239125433     
 Born           1   2.9667728588799906E-002
 Born           2   5.2440955935715730E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.88917729652305821     
 Born           1   2.9667728588799312E-002
 Born           2   5.2440955934828737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9376923012268590     
 Born           1   2.9667728588801082E-002
 Born           2   5.2440955935864496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96902587883657165     
 Born           1   2.9769718255316782E-002
 Born           2   5.3362167814383905E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7783352358872206     
 Born           1   2.9667728588798129E-002
 Born           2   5.2440955934828764E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9376923012268497     
 Born           1   2.9667728588801682E-002
 Born           2   5.2440955934678189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7783350136917841     
 Born           1   2.9769718255326184E-002
 Born           2   5.3362167804953094E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96866642239124590     
 Born           1   2.9667728588804110E-002
 Born           2   5.2440955923624917E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9376923012268539     
 Born           1   2.9667728588803538E-002
 Born           2   5.2440955925697187E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.88917729652306332     
 Born           1   2.9667728588801085E-002
 Born           2   5.2440955935274466E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96902587883656022     
 Born           1   2.9769718255319075E-002
 Born           2   5.3362167815966495E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   22.431547905997316     
 Born           1   2.8714900565753623E-002
 Born           2   4.7349989713607771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5946012961119509     
 Born           1   2.9573114787559571E-002
 Born           2   5.3378170996571323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97853448431576273     
 Born           1   2.9468210426985705E-002
 Born           2   5.2429025886225017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87085546928559621     
 Born           1   2.9468210426981545E-002
 Born           2   5.2429025883866484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9574321206017353     
 Born           1   2.9468210426985105E-002
 Born           2   5.2429025886822358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97889763628663962     
 Born           1   2.9573114787552365E-002
 Born           2   5.3378170995109886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7416911501613521     
 Born           1   2.9468210426984824E-002
 Born           2   5.2429025884768554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9574321206017249     
 Born           1   2.9468210426983929E-002
 Born           2   5.2429025885648946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7416909317140838     
 Born           1   2.9573114787548378E-002
 Born           2   5.3378170993202192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97853448431575363     
 Born           1   2.9468210426984835E-002
 Born           2   5.2429025884483266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9574321206017289     
 Born           1   2.9468210426978930E-002
 Born           2   5.2429025895338387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87085546928560198     
 Born           1   2.9468210426976209E-002
 Born           2   5.2429025896861176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97889763628662807     
 Born           1   2.9573114787556351E-002
 Born           2   5.3378170999398211E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   975.33108485664673     
 Born           1   2.8714900565753623E-002
 Born           2   4.7349989713607771E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   2.9374332731521284     
 Born           1   2.9573114787559571E-002
 Born           2   5.3378170996571323E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.97853448431576273     
 Born           1   2.9468210426985705E-002
 Born           2   5.2429025886225017E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.87085546928559621     
 Born           1   2.9468210426981545E-002
 Born           2   5.2429025883866484E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9574321206017353     
 Born           1   2.9468210426985105E-002
 Born           2   5.2429025886822358E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.97889763628663962     
 Born           1   2.9573114787552365E-002
 Born           2   5.3378170995109886E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7416911501613521     
 Born           1   2.9468210426984824E-002
 Born           2   5.2429025884768554E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9574321206017249     
 Born           1   2.9468210426983929E-002
 Born           2   5.2429025885648946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7416909317140838     
 Born           1   2.9573114787548378E-002
 Born           2   5.3378170993202192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.97853448431575363     
 Born           1   2.9468210426984835E-002
 Born           2   5.2429025884483266E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9574321206017289     
 Born           1   2.9468210426978930E-002
 Born           2   5.2429025895338387E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.87085546928560198     
 Born           1   2.9468210426976209E-002
 Born           2   5.2429025896861176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.97889763628662807     
 Born           1   2.9573114787556351E-002
 Born           2   5.3378170999398211E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   23.087486362603315     
 Born           1   2.8521692441491980E-002
 Born           2   4.7262784971019794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8353604680251348     
 Born           1   2.9393190558295756E-002
 Born           2   5.3462902521697545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99086323900600548     
 Born           1   2.9284937143275212E-002
 Born           2   5.2481371019994331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85271219693249434     
 Born           1   2.9284937143273435E-002
 Born           2   5.2481371020308532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9820942598655906     
 Born           1   2.9284937143271361E-002
 Born           2   5.2481371021466535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99123102085999204     
 Born           1   2.9393190558290427E-002
 Born           2   5.3462902518371673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7156171994409970     
 Born           1   2.9284937143274320E-002
 Born           2   5.2481371020569005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9820942598655820     
 Born           1   2.9284937143272547E-002
 Born           2   5.2481371019978413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7155515682488482     
 Born           1   2.9393190558293023E-002
 Born           2   5.3462902516300691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99086323900599660     
 Born           1   2.9284937143273168E-002
 Born           2   5.2481371020844508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9820942598655860     
 Born           1   2.9284937143276363E-002
 Born           2   5.2481371015078063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85271219693251044     
 Born           1   2.9284937143274917E-002
 Born           2   5.2481371020600393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99123102085998027     
 Born           1   2.9393190558288314E-002
 Born           2   5.3462902521125960E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   961.47168946168404     
 Born           1   2.8521692441491980E-002
 Born           2   4.7262784971019794E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.0514277358703716     
 Born           1   2.9393190558295756E-002
 Born           2   5.3462902521697545E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99086323900600548     
 Born           1   2.9284937143275212E-002
 Born           2   5.2481371019994331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.85271219693249434     
 Born           1   2.9284937143273435E-002
 Born           2   5.2481371020308532E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9820942598655906     
 Born           1   2.9284937143271361E-002
 Born           2   5.2481371021466535E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99123102085999204     
 Born           1   2.9393190558290427E-002
 Born           2   5.3462902518371673E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7156171994409970     
 Born           1   2.9284937143274320E-002
 Born           2   5.2481371020569005E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9820942598655820     
 Born           1   2.9284937143272547E-002
 Born           2   5.2481371019978413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7155515682488482     
 Born           1   2.9393190558293023E-002
 Born           2   5.3462902516300691E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99086323900599660     
 Born           1   2.9284937143273168E-002
 Born           2   5.2481371020844508E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9820942598655860     
 Born           1   2.9284937143276363E-002
 Born           2   5.2481371015078063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.85271219693251044     
 Born           1   2.9284937143274917E-002
 Born           2   5.2481371020600393E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99123102085998027     
 Born           1   2.9393190558288314E-002
 Born           2   5.3462902521125960E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.782059656784114     
 Born           1   2.8345147566707515E-002
 Born           2   4.7223625277668135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1318546483124265     
 Born           1   2.9232779155446656E-002
 Born           2   5.3622900719178024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0058881674096309     
 Born           1   2.9120725326624564E-002
 Born           2   5.2604178293969954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86593427397549638     
 Born           1   2.9120725326619259E-002
 Born           2   5.2604178295622908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0121497725972559     
 Born           1   2.9120725326624582E-002
 Born           2   5.2604178295344790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0062616051878246     
 Born           1   2.9232779155449012E-002
 Born           2   5.3622900720856939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7419230963992207     
 Born           1   2.9120725326618673E-002
 Born           2   5.2604178298947119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0121497725972453     
 Born           1   2.9120725326618666E-002
 Born           2   5.2604178299505626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7418566438915914     
 Born           1   2.9232779155444807E-002
 Born           2   5.3622900726610481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0058881674096209     
 Born           1   2.9120725326616685E-002
 Born           2   5.2604178300584556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0121497725972493     
 Born           1   2.9120725326616088E-002
 Born           2   5.2604178300514205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86593427397551181     
 Born           1   2.9120725326624314E-002
 Born           2   5.2604178295799369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0062616051878130     
 Born           1   2.9232779155442791E-002
 Born           2   5.3622900725064409E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   948.17447871891341     
 Born           1   2.8345147566707515E-002
 Born           2   4.7223625277668135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.1756670925843054     
 Born           1   2.9232779155446656E-002
 Born           2   5.3622900719178024E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0058881674096309     
 Born           1   2.9120725326624564E-002
 Born           2   5.2604178293969954E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86593427397549638     
 Born           1   2.9120725326619259E-002
 Born           2   5.2604178295622908E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0121497725972559     
 Born           1   2.9120725326624582E-002
 Born           2   5.2604178295344790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0062616051878246     
 Born           1   2.9232779155449012E-002
 Born           2   5.3622900720856939E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7419230963992207     
 Born           1   2.9120725326618673E-002
 Born           2   5.2604178298947119E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0121497725972453     
 Born           1   2.9120725326618666E-002
 Born           2   5.2604178299505626E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7418566438915914     
 Born           1   2.9232779155444807E-002
 Born           2   5.3622900726610481E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0058881674096209     
 Born           1   2.9120725326616685E-002
 Born           2   5.2604178300584556E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0121497725972493     
 Born           1   2.9120725326616088E-002
 Born           2   5.2604178300514205E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86593427397551181     
 Born           1   2.9120725326624314E-002
 Born           2   5.2604178295799369E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0062616051878130     
 Born           1   2.9232779155442791E-002
 Born           2   5.3622900725064409E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.663531646967002     
 Born           1   2.8183925510528476E-002
 Born           2   4.7229862974375389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4910243848115727     
 Born           1   2.9090938337011082E-002
 Born           2   5.3857133073239219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0237057187510579     
 Born           1   2.8974642148853650E-002
 Born           2   5.2796228042741199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88159213902999012     
 Born           1   2.8974642148853418E-002
 Born           2   5.2796228050494105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0477915976009688     
 Born           1   2.8974642148855270E-002
 Born           2   5.2796228042262930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0240858788499738     
 Born           1   2.9090938337018403E-002
 Born           2   5.3857133071142839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7730959166162439     
 Born           1   2.8974642148847759E-002
 Born           2   5.2796228050830086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0477915976009591     
 Born           1   2.8974642148853622E-002
 Born           2   5.2796228052420448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7730284790750006     
 Born           1   2.9090938337009386E-002
 Born           2   5.3857133070699028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0237057187510481     
 Born           1   2.8974642148853029E-002
 Born           2   5.2796228046533277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0477915976009626     
 Born           1   2.8974642148852568E-002
 Born           2   5.2796228048570696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88159213903000644     
 Born           1   2.8974642148851509E-002
 Born           2   5.2796228044053720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0240858788499618     
 Born           1   2.9090938337009035E-002
 Born           2   5.3857133070846168E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   935.47153056782383     
 Born           1   2.8183925510528476E-002
 Born           2   4.7229862974375389E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4910243848115727     
 Born           1   2.9090938337011082E-002
 Born           2   5.3857133073239219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0237057187510579     
 Born           1   2.8974642148853650E-002
 Born           2   5.2796228042741199E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.88159213902999012     
 Born           1   2.8974642148853418E-002
 Born           2   5.2796228050494105E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0477915976009688     
 Born           1   2.8974642148855270E-002
 Born           2   5.2796228042262930E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0240858788499738     
 Born           1   2.9090938337018403E-002
 Born           2   5.3857133071142839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7730959166162439     
 Born           1   2.8974642148847759E-002
 Born           2   5.2796228050830086E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0477915976009591     
 Born           1   2.8974642148853622E-002
 Born           2   5.2796228052420448E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7730284790750006     
 Born           1   2.9090938337009386E-002
 Born           2   5.3857133070699028E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0237057187510481     
 Born           1   2.8974642148853029E-002
 Born           2   5.2796228046533277E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0477915976009626     
 Born           1   2.8974642148852568E-002
 Born           2   5.2796228048570696E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.88159213903000644     
 Born           1   2.8974642148851509E-002
 Born           2   5.2796228044053720E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0240858788499618     
 Born           1   2.9090938337009035E-002
 Born           2   5.3857133070846168E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   25.917818059323569     
 Born           1   2.8030722026388687E-002
 Born           2   4.7267842731596563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9231262984384569     
 Born           1   2.8960758920492446E-002
 Born           2   5.4152089513464342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0441587598159867     
 Born           1   2.8839834501793057E-002
 Born           2   5.3044148968475843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89955303153055588     
 Born           1   2.8839834501796731E-002
 Born           2   5.3044148962371595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0887054149614031     
 Born           1   2.8839834501795891E-002
 Born           2   5.3044148968033027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0445466551454325     
 Born           1   2.8960758920501720E-002
 Born           2   5.4152089504301627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8088658975268912     
 Born           1   2.8839834501790895E-002
 Born           2   5.3044148967709779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0887054149613928     
 Born           1   2.8839834501794247E-002
 Born           2   5.3044148968157006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8087973234082377     
 Born           1   2.8960758920494239E-002
 Born           2   5.4152089514296372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0441587598159754     
 Born           1   2.8839834501793359E-002
 Born           2   5.3044148964181948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0887054149613964     
 Born           1   2.8839834501794046E-002
 Born           2   5.3044148968410757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89955303153057165     
 Born           1   2.8839834501791201E-002
 Born           2   5.3044148969889032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0445466551454208     
 Born           1   2.8960758920489306E-002
 Born           2   5.4152089507033579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   923.19225526058221     
 Born           1   2.8030722026388687E-002
 Born           2   4.7267842731596563E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9231262984384569     
 Born           1   2.8960758920492446E-002
 Born           2   5.4152089513464342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0441587598159867     
 Born           1   2.8839834501793057E-002
 Born           2   5.3044148968475843E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.89955303153055588     
 Born           1   2.8839834501796731E-002
 Born           2   5.3044148962371595E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0887054149614031     
 Born           1   2.8839834501795891E-002
 Born           2   5.3044148968033027E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0445466551454325     
 Born           1   2.8960758920501720E-002
 Born           2   5.4152089504301627E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8088658975268912     
 Born           1   2.8839834501790895E-002
 Born           2   5.3044148967709779E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0887054149613928     
 Born           1   2.8839834501794247E-002
 Born           2   5.3044148968157006E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8087973234082377     
 Born           1   2.8960758920494239E-002
 Born           2   5.4152089514296372E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0441587598159754     
 Born           1   2.8839834501793359E-002
 Born           2   5.3044148964181948E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0887054149613964     
 Born           1   2.8839834501794046E-002
 Born           2   5.3044148968410757E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.89955303153057165     
 Born           1   2.8839834501791201E-002
 Born           2   5.3044148969889032E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0445466551454208     
 Born           1   2.8960758920489306E-002
 Born           2   5.4152089507033579E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   31.100055910673184     
 Born           1   2.7869500041853550E-002
 Born           2   4.7307485403202977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4362519366471087     
 Born           1   2.8826542276463994E-002
 Born           2   5.4475188588385742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0666718822654742     
 Born           1   2.8700735300010837E-002
 Born           2   5.3316066535335600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91932312063442745     
 Born           1   2.8700735300015198E-002
 Born           2   5.3316066531889470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1337401994764709     
 Born           1   2.8700735300011351E-002
 Born           2   5.3316066535915160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0670683172110720     
 Born           1   2.8826542276453999E-002
 Born           2   5.4475188598242501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8482379542146712     
 Born           1   2.8700735300015715E-002
 Born           2   5.3316066534733929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1337401994764611     
 Born           1   2.8700735300012468E-002
 Born           2   5.3316066533334502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8481681310899247     
 Born           1   2.8826542276471231E-002
 Born           2   5.4475188580477341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0666718822654655     
 Born           1   2.8700735300012905E-002
 Born           2   5.3316066529464327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1337401994764655     
 Born           1   2.8700735300014255E-002
 Born           2   5.3316066528280541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91932312063444566     
 Born           1   2.8700735300008346E-002
 Born           2   5.3316066538320124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0670683172110604     
 Born           1   2.8826542276457270E-002
 Born           2   5.4475188591327474E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   910.87653819652178     
 Born           1   2.7869500041853550E-002
 Born           2   4.7307485403202977E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4362519366471087     
 Born           1   2.8826542276463994E-002
 Born           2   5.4475188588385742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0666718822654742     
 Born           1   2.8700735300010837E-002
 Born           2   5.3316066535335600E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.91932312063442745     
 Born           1   2.8700735300015198E-002
 Born           2   5.3316066531889470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1337401994764709     
 Born           1   2.8700735300011351E-002
 Born           2   5.3316066535915160E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0670683172110720     
 Born           1   2.8826542276453999E-002
 Born           2   5.4475188598242501E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8482379542146712     
 Born           1   2.8700735300015715E-002
 Born           2   5.3316066534733929E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1337401994764611     
 Born           1   2.8700735300012468E-002
 Born           2   5.3316066533334502E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8481681310899247     
 Born           1   2.8826542276471231E-002
 Born           2   5.4475188580477341E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0666718822654655     
 Born           1   2.8700735300012905E-002
 Born           2   5.3316066529464327E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1337401994764655     
 Born           1   2.8700735300014255E-002
 Born           2   5.3316066528280541E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.91932312063444566     
 Born           1   2.8700735300008346E-002
 Born           2   5.3316066538320124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0670683172110604     
 Born           1   2.8826542276457270E-002
 Born           2   5.4475188591327474E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   37.192529606991585     
 Born           1   2.7672608710519443E-002
 Born           2   4.7296339631939139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0321322603056027     
 Born           1   2.8660790965553011E-002
 Born           2   5.4767177376528219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900445283574383     
 Born           1   2.8530089876947756E-002
 Born           2   5.3554322153189598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93986807631451241     
 Born           1   2.8530089876947360E-002
 Born           2   5.3554322163224642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1804943949132318     
 Born           1   2.8530089876948741E-002
 Born           2   5.3554322154707373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0904498665560645     
 Born           1   2.8660790965548837E-002
 Born           2   5.4767177370398723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8891321158019749     
 Born           1   2.8530089876947561E-002
 Born           2   5.3554322161110156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1804943949132207     
 Born           1   2.8530089876949129E-002
 Born           2   5.3554322158834151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8890610100708976     
 Born           1   2.8660790965556834E-002
 Born           2   5.4767177372382650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0900445283574289     
 Born           1   2.8530089876954563E-002
 Born           2   5.3554322151516810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1804943949132269     
 Born           1   2.8530089876951534E-002
 Born           2   5.3554322152193189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93986807631452918     
 Born           1   2.8530089876947926E-002
 Born           2   5.3554322156296366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0904498665560518     
 Born           1   2.8660790965552563E-002
 Born           2   5.4767177375041202E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   897.68679384734173     
 Born           1   2.7672608710519443E-002
 Born           2   4.7296339631939139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0321322603056027     
 Born           1   2.8660790965553011E-002
 Born           2   5.4767177376528219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0900445283574383     
 Born           1   2.8530089876947756E-002
 Born           2   5.3554322153189598E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.93986807631451241     
 Born           1   2.8530089876947360E-002
 Born           2   5.3554322163224642E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1804943949132318     
 Born           1   2.8530089876948741E-002
 Born           2   5.3554322154707373E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0904498665560645     
 Born           1   2.8660790965548837E-002
 Born           2   5.4767177370398723E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8891321158019749     
 Born           1   2.8530089876947561E-002
 Born           2   5.3554322161110156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1804943949132207     
 Born           1   2.8530089876949129E-002
 Born           2   5.3554322158834151E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8890610100708976     
 Born           1   2.8660790965556834E-002
 Born           2   5.4767177372382650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0900445283574289     
 Born           1   2.8530089876954563E-002
 Born           2   5.3554322151516810E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1804943949132269     
 Born           1   2.8530089876951534E-002
 Born           2   5.3554322152193189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.93986807631452918     
 Born           1   2.8530089876947926E-002
 Born           2   5.3554322156296366E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0904498665560518     
 Born           1   2.8660790965552563E-002
 Born           2   5.4767177375041202E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   43.936505862934894     
 Born           1   2.7399245964686247E-002
 Born           2   4.7155575792817612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6997066758504280     
 Born           1   2.8422392570741379E-002
 Born           2   5.4936148687867598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1122547818055926     
 Born           1   2.8287173136919638E-002
 Born           2   5.3669824681862320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95944224418859847     
 Born           1   2.8287173136914635E-002
 Born           2   5.3669824683764377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2249234216338856     
 Born           1   2.8287173136916997E-002
 Born           2   5.3669824684828962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1126686398289076     
 Born           1   2.8422392570737597E-002
 Born           2   5.4936148693733403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9280418697777368     
 Born           1   2.8287173136919246E-002
 Born           2   5.3669824681427433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2249234216338762     
 Born           1   2.8287173136915124E-002
 Born           2   5.3669824682945736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9279695781100430     
 Born           1   2.8422392570733829E-002
 Born           2   5.4936148692755303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1122547818055841     
 Born           1   2.8287173136907841E-002
 Born           2   5.3669824691430486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2249234216338807     
 Born           1   2.8287173136910978E-002
 Born           2   5.3669824681525547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95944224418861757     
 Born           1   2.8287173136919804E-002
 Born           2   5.3669824685297723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1126686398288950     
 Born           1   2.8422392570737628E-002
 Born           2   5.4936148697785005E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   882.36883770167185     
 Born           1   2.7399245964686247E-002
 Born           2   4.7155575792817612E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6997066758504280     
 Born           1   2.8422392570741379E-002
 Born           2   5.4936148687867598E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1122547818055926     
 Born           1   2.8287173136919638E-002
 Born           2   5.3669824681862320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95944224418859847     
 Born           1   2.8287173136914635E-002
 Born           2   5.3669824683764377E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2249234216338856     
 Born           1   2.8287173136916997E-002
 Born           2   5.3669824684828962E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1126686398289076     
 Born           1   2.8422392570737597E-002
 Born           2   5.4936148693733403E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9280418697777368     
 Born           1   2.8287173136919246E-002
 Born           2   5.3669824681427433E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2249234216338762     
 Born           1   2.8287173136915124E-002
 Born           2   5.3669824682945736E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9279695781100430     
 Born           1   2.8422392570733829E-002
 Born           2   5.4936148692755303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1122547818055841     
 Born           1   2.8287173136907841E-002
 Born           2   5.3669824691430486E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2249234216338807     
 Born           1   2.8287173136910978E-002
 Born           2   5.3669824681525547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95944224418861757     
 Born           1   2.8287173136919804E-002
 Born           2   5.3669824685297723E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1126686398288950     
 Born           1   2.8422392570737628E-002
 Born           2   5.4936148697785005E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   50.822909071273237     
 Born           1   2.6998115469553802E-002
 Born           2   4.6783166838537034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4077050282109775     
 Born           1   2.8058768943914947E-002
 Born           2   5.4859062432552690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1304061236956473     
 Born           1   2.7919946668124678E-002
 Born           2   5.3543742770807594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97554066722950938     
 Born           1   2.7919946668112393E-002
 Born           2   5.3543742790739993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2612331661007259     
 Born           1   2.7919946668121830E-002
 Born           2   5.3543742776362517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1308270424062057     
 Born           1   2.8058768943909240E-002
 Born           2   5.4859062427513975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9599398714805414     
 Born           1   2.7919946668110991E-002
 Born           2   5.3543742790416738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2612331661007135     
 Born           1   2.7919946668113815E-002
 Born           2   5.3543742788209899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9598666744648272     
 Born           1   2.8058768943913400E-002
 Born           2   5.4859062419897048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1304061236956366     
 Born           1   2.7919946668113937E-002
 Born           2   5.3543742778994757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2612331661007210     
 Born           1   2.7919946668115730E-002
 Born           2   5.3543742782833015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97554066722952815     
 Born           1   2.7919946668123613E-002
 Born           2   5.3543742770441614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1308270424061924     
 Born           1   2.8058768943909972E-002
 Born           2   5.4859062432096891E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   863.35323324558851     
 Born           1   2.6998115469553802E-002
 Born           2   4.6783166838537034E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4077050282109775     
 Born           1   2.8058768943914947E-002
 Born           2   5.4859062432552690E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1304061236956473     
 Born           1   2.7919946668124678E-002
 Born           2   5.3543742770807594E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.97554066722950938     
 Born           1   2.7919946668112393E-002
 Born           2   5.3543742790739993E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2612331661007259     
 Born           1   2.7919946668121830E-002
 Born           2   5.3543742776362517E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1308270424062057     
 Born           1   2.8058768943909240E-002
 Born           2   5.4859062427513975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9599398714805414     
 Born           1   2.7919946668110991E-002
 Born           2   5.3543742790416738E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2612331661007135     
 Born           1   2.7919946668113815E-002
 Born           2   5.3543742788209899E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9598666744648272     
 Born           1   2.8058768943913400E-002
 Born           2   5.4859062419897048E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1304061236956366     
 Born           1   2.7919946668113937E-002
 Born           2   5.3543742778994757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2612331661007210     
 Born           1   2.7919946668115730E-002
 Born           2   5.3543742782833015E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.97554066722952815     
 Born           1   2.7919946668123613E-002
 Born           2   5.3543742770441614E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1308270424061924     
 Born           1   2.8058768943909972E-002
 Born           2   5.4859062432096891E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   57.061714084863311     
 Born           1   2.6417833225495645E-002
 Born           2   4.6071450520470031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1005807527652998     
 Born           1   2.7515605596282910E-002
 Born           2   5.4399414578339071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1410279329129753     
 Born           1   2.7374734017475998E-002
 Born           2   5.3044874991521108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98515648075078643     
 Born           1   2.7374734017477000E-002
 Born           2   5.3044874993860518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824810899133476     
 Born           1   2.7374734017474072E-002
 Born           2   5.3044874993129413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1414531570021871     
 Born           1   2.7515605596285988E-002
 Born           2   5.4399414584305280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9787970896970060     
 Born           1   2.7374734017474436E-002
 Born           2   5.3044874997093785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824810899133365     
 Born           1   2.7374734017475189E-002
 Born           2   5.3044874995023325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9787234849271615     
 Born           1   2.7515605596287396E-002
 Born           2   5.4399414582896535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1410279329129640     
 Born           1   2.7374734017474957E-002
 Born           2   5.3044874991238002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824810899133428     
 Born           1   2.7374734017473552E-002
 Born           2   5.3044874991281045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98515648075080464     
 Born           1   2.7374734017476608E-002
 Born           2   5.3044874991936825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1414531570021735     
 Born           1   2.7515605596279444E-002
 Born           2   5.4399414582636110E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   839.10091644206136     
 Born           1   2.6417833225495645E-002
 Born           2   4.6071450520470031E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1005807527652998     
 Born           1   2.7515605596282910E-002
 Born           2   5.4399414578339071E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1410279329129753     
 Born           1   2.7374734017475998E-002
 Born           2   5.3044874991521108E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98515648075078643     
 Born           1   2.7374734017477000E-002
 Born           2   5.3044874993860518E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2824810899133476     
 Born           1   2.7374734017474072E-002
 Born           2   5.3044874993129413E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1414531570021871     
 Born           1   2.7515605596285988E-002
 Born           2   5.4399414584305280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9787970896970060     
 Born           1   2.7374734017474436E-002
 Born           2   5.3044874997093785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2824810899133365     
 Born           1   2.7374734017475189E-002
 Born           2   5.3044874995023325E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9787234849271615     
 Born           1   2.7515605596287396E-002
 Born           2   5.4399414582896535E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1410279329129640     
 Born           1   2.7374734017474957E-002
 Born           2   5.3044874991238002E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2824810899133428     
 Born           1   2.7374734017473552E-002
 Born           2   5.3044874991281045E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98515648075080464     
 Born           1   2.7374734017476608E-002
 Born           2   5.3044874991936825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1414531570021735     
 Born           1   2.7515605596279444E-002
 Born           2   5.4399414582636110E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   61.667358928600045     
 Born           1   2.5626060758468801E-002
 Born           2   4.4942351720355170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7048690918030927     
 Born           1   2.6755590698042959E-002
 Born           2   5.3446401479812479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1408981919512817     
 Born           1   2.6614813846867681E-002
 Born           2   5.2067752348307739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98549043480994303     
 Born           1   2.6614813846866349E-002
 Born           2   5.2067752345315416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2822219446007836     
 Born           1   2.6614813846867966E-002
 Born           2   5.2067752348091793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1413237526521689     
 Born           1   2.6755590698029276E-002
 Born           2   5.3446401482888265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9790088130293160     
 Born           1   2.6614813846866217E-002
 Born           2   5.2067752346870622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2822219446007717     
 Born           1   2.6614813846865724E-002
 Born           2   5.2067752347216910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9789354947589155     
 Born           1   2.6755590698039820E-002
 Born           2   5.3446401478239999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1408981919512713     
 Born           1   2.6614813846862199E-002
 Born           2   5.2067752342202055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2822219446007783     
 Born           1   2.6614813846871851E-002
 Born           2   5.2067752346740349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.98549043480996057     
 Born           1   2.6614813846873375E-002
 Born           2   5.2067752347675283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1413237526521556     
 Born           1   2.6755590698048483E-002
 Born           2   5.3446401481210591E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   808.70791844903454     
 Born           1   2.5626060758468801E-002
 Born           2   4.4942351720355170E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7048690918030927     
 Born           1   2.6755590698042959E-002
 Born           2   5.3446401479812479E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1408981919512817     
 Born           1   2.6614813846867681E-002
 Born           2   5.2067752348307739E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.98549043480994303     
 Born           1   2.6614813846866349E-002
 Born           2   5.2067752345315416E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2822219446007836     
 Born           1   2.6614813846867966E-002
 Born           2   5.2067752348091793E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1413237526521689     
 Born           1   2.6755590698029276E-002
 Born           2   5.3446401482888265E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9790088130293160     
 Born           1   2.6614813846866217E-002
 Born           2   5.2067752346870622E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2822219446007717     
 Born           1   2.6614813846865724E-002
 Born           2   5.2067752347216910E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9789354947589155     
 Born           1   2.6755590698039820E-002
 Born           2   5.3446401478239999E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1408981919512713     
 Born           1   2.6614813846862199E-002
 Born           2   5.2067752342202055E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2822219446007783     
 Born           1   2.6614813846871851E-002
 Born           2   5.2067752346740349E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.98549043480996057     
 Born           1   2.6614813846873375E-002
 Born           2   5.2067752347675283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1413237526521556     
 Born           1   2.6755590698048483E-002
 Born           2   5.3446401481210591E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   63.710344400444782     
 Born           1   2.4630848310553805E-002
 Born           2   4.3389791863166673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1509519480355959     
 Born           1   2.5780502217284177E-002
 Born           2   5.1966211954505993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1282507540663358     
 Born           1   2.5642291429923542E-002
 Born           2   5.0582201197318752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97499527177130985     
 Born           1   2.5642291429927536E-002
 Born           2   5.0582201197101668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2569227555428895     
 Born           1   2.5642291429926217E-002
 Born           2   5.0582201197569392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1286720014802099     
 Born           1   2.5780502217278879E-002
 Born           2   5.1966211957296011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9574903339352638     
 Born           1   2.5642291429929295E-002
 Born           2   5.0582201196310281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2569227555428779     
 Born           1   2.5642291429926131E-002
 Born           2   5.0582201196957381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9574180962174921     
 Born           1   2.5780502217281023E-002
 Born           2   5.1966211959376507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1282507540663260     
 Born           1   2.5642291429926908E-002
 Born           2   5.0582201202286160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2569227555428850     
 Born           1   2.5642291429921017E-002
 Born           2   5.0582201199760091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97499527177132794     
 Born           1   2.5642291429929555E-002
 Born           2   5.0582201195688322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1286720014801970     
 Born           1   2.5780502217295085E-002
 Born           2   5.1966211949544975E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   772.55384686341688     
 Born           1   2.4630848310553805E-002
 Born           2   4.3389791863166673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1509519480355959     
 Born           1   2.5780502217284177E-002
 Born           2   5.1966211954505993E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1282507540663358     
 Born           1   2.5642291429923542E-002
 Born           2   5.0582201197318752E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.97499527177130985     
 Born           1   2.5642291429927536E-002
 Born           2   5.0582201197101668E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2569227555428895     
 Born           1   2.5642291429926217E-002
 Born           2   5.0582201197569392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1286720014802099     
 Born           1   2.5780502217278879E-002
 Born           2   5.1966211957296011E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9574903339352638     
 Born           1   2.5642291429929295E-002
 Born           2   5.0582201196310281E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2569227555428779     
 Born           1   2.5642291429926131E-002
 Born           2   5.0582201196957381E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9574180962174921     
 Born           1   2.5780502217281023E-002
 Born           2   5.1966211959376507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1282507540663260     
 Born           1   2.5642291429926908E-002
 Born           2   5.0582201202286160E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2569227555428850     
 Born           1   2.5642291429921017E-002
 Born           2   5.0582201199760091E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.97499527177132794     
 Born           1   2.5642291429929555E-002
 Born           2   5.0582201195688322E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1286720014801970     
 Born           1   2.5780502217295085E-002
 Born           2   5.1966211949544975E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   62.659798967227353     
 Born           1   2.3490285038004512E-002
 Born           2   4.1503540663737067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3990657833627207     
 Born           1   2.4643171993856995E-002
 Born           2   5.0037130364899792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1037659671613858     
 Born           1   2.4509879307877097E-002
 Born           2   4.8666826220543762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95423614562283521     
 Born           1   2.4509879307871515E-002
 Born           2   4.8666826223431019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2079444435202680     
 Born           1   2.4509879307875931E-002
 Born           2   4.8666826220694276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1041784763636147     
 Born           1   2.4643171993861256E-002
 Born           2   5.0037130362999464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9153999249058054     
 Born           1   2.4509879307872989E-002
 Born           2   4.8666826222495427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2079444435202578     
 Born           1   2.4509879307874263E-002
 Born           2   4.8666826223090519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9153295040296903     
 Born           1   2.4643171993860680E-002
 Born           2   5.0037130360050082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1037659671613755     
 Born           1   2.4509879307857679E-002
 Born           2   4.8666826213151475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2079444435202635     
 Born           1   2.4509879307881895E-002
 Born           2   4.8666826212686752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95423614562285231     
 Born           1   2.4509879307878953E-002
 Born           2   4.8666826221097830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1041784763636024     
 Born           1   2.4643171993861474E-002
 Born           2   5.0037130359303005E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   732.56407177721030     
 Born           1   2.3490285038004512E-002
 Born           2   4.1503540663737067E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3990657833627207     
 Born           1   2.4643171993856995E-002
 Born           2   5.0037130364899792E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1037659671613858     
 Born           1   2.4509879307877097E-002
 Born           2   4.8666826220543762E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95423614562283521     
 Born           1   2.4509879307871515E-002
 Born           2   4.8666826223431019E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2079444435202680     
 Born           1   2.4509879307875931E-002
 Born           2   4.8666826220694276E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1041784763636147     
 Born           1   2.4643171993861256E-002
 Born           2   5.0037130362999464E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9153999249058054     
 Born           1   2.4509879307872989E-002
 Born           2   4.8666826222495427E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2079444435202578     
 Born           1   2.4509879307874263E-002
 Born           2   4.8666826223090519E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9153295040296903     
 Born           1   2.4643171993860680E-002
 Born           2   5.0037130360050082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1037659671613755     
 Born           1   2.4509879307857679E-002
 Born           2   4.8666826213151475E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2079444435202635     
 Born           1   2.4509879307881895E-002
 Born           2   4.8666826212686752E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95423614562285231     
 Born           1   2.4509879307878953E-002
 Born           2   4.8666826221097830E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1041784763636024     
 Born           1   2.4643171993861474E-002
 Born           2   5.0037130359303005E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   58.605099068598236     
 Born           1   2.2300234921870051E-002
 Born           2   3.9452859726395802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4553726515518477     
 Born           1   2.3437987182127903E-002
 Born           2   4.7840242150882770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0706372141859466     
 Born           1   2.3311372189154352E-002
 Born           2   4.6499263501440153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92595402934515791     
 Born           1   2.3311372189160066E-002
 Born           2   4.6499263489878845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1416749382180540     
 Born           1   2.3311372189155591E-002
 Born           2   4.6499263501178203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0710377240379361     
 Born           1   2.3437987182128008E-002
 Born           2   4.7840242149223297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8582600315717162     
 Born           1   2.3311372189157669E-002
 Born           2   4.6499263491118881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1416749382180407     
 Born           1   2.3311372189158505E-002
 Born           2   4.6499263489773792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8581919478365994     
 Born           1   2.3437987182130464E-002
 Born           2   4.7840242152167820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0706372141859350     
 Born           1   2.3311372189160566E-002
 Born           2   4.6499263488506997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1416749382180469     
 Born           1   2.3311372189160611E-002
 Born           2   4.6499263491438266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92595402934517379     
 Born           1   2.3311372189155712E-002
 Born           2   4.6499263499145758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0710377240379239     
 Born           1   2.3437987182131026E-002
 Born           2   4.7840242152445579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   691.78863062895050     
 Born           1   2.2300234921870051E-002
 Born           2   3.9452859726395802E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4553726515518477     
 Born           1   2.3437987182127903E-002
 Born           2   4.7840242150882770E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0706372141859466     
 Born           1   2.3311372189154352E-002
 Born           2   4.6499263501440153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.92595402934515791     
 Born           1   2.3311372189160066E-002
 Born           2   4.6499263489878845E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1416749382180540     
 Born           1   2.3311372189155591E-002
 Born           2   4.6499263501178203E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0710377240379361     
 Born           1   2.3437987182128008E-002
 Born           2   4.7840242149223297E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8582600315717162     
 Born           1   2.3311372189157669E-002
 Born           2   4.6499263491118881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1416749382180407     
 Born           1   2.3311372189158505E-002
 Born           2   4.6499263489773792E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8581919478365994     
 Born           1   2.3437987182130464E-002
 Born           2   4.7840242152167820E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0706372141859350     
 Born           1   2.3311372189160566E-002
 Born           2   4.6499263488506997E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1416749382180469     
 Born           1   2.3311372189160611E-002
 Born           2   4.6499263491438266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.92595402934517379     
 Born           1   2.3311372189155712E-002
 Born           2   4.6499263499145758E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0710377240379239     
 Born           1   2.3437987182131026E-002
 Born           2   4.7840242152445579E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   52.184783938066445     
 Born           1   2.1165974195700741E-002
 Born           2   3.7436925530778948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3675524426345564     
 Born           1   2.2273654542049416E-002
 Born           2   4.5607424636198023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0336006717792163     
 Born           1   2.2154570133034585E-002
 Born           2   4.4305237248559188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89423140712789062     
 Born           1   2.2154570133031379E-002
 Born           2   4.4305237254262464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0675883405841882     
 Born           1   2.2154570133037187E-002
 Born           2   4.4305237242009868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0339876688118470     
 Born           1   2.2273654542052289E-002
 Born           2   4.5607424635324162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7942779252294336     
 Born           1   2.2154570133033898E-002
 Born           2   4.4305237249383459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0675883405841784     
 Born           1   2.2154570133034429E-002
 Born           2   4.4305237249338986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7942123893172357     
 Born           1   2.2273654542057968E-002
 Born           2   4.5607424634478790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0336006717792081     
 Born           1   2.2154570133046208E-002
 Born           2   4.4305237239852170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0675883405841837     
 Born           1   2.2154570133035904E-002
 Born           2   4.4305237249848189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89423140712790727     
 Born           1   2.2154570133036736E-002
 Born           2   4.4305237244530746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0339876688118350     
 Born           1   2.2273654542046856E-002
 Born           2   4.5607424637283106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   653.50399441215734     
 Born           1   2.1165974195700741E-002
 Born           2   3.7436925530778948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3675524426345564     
 Born           1   2.2273654542049416E-002
 Born           2   4.5607424636198023E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0336006717792163     
 Born           1   2.2154570133034585E-002
 Born           2   4.4305237248559188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.89423140712789062     
 Born           1   2.2154570133031379E-002
 Born           2   4.4305237254262464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0675883405841882     
 Born           1   2.2154570133037187E-002
 Born           2   4.4305237242009868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0339876688118470     
 Born           1   2.2273654542052289E-002
 Born           2   4.5607424635324162E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7942779252294336     
 Born           1   2.2154570133033898E-002
 Born           2   4.4305237249383459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0675883405841784     
 Born           1   2.2154570133034429E-002
 Born           2   4.4305237249338986E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7942123893172357     
 Born           1   2.2273654542057968E-002
 Born           2   4.5607424634478790E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0336006717792081     
 Born           1   2.2154570133046208E-002
 Born           2   4.4305237239852170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0675883405841837     
 Born           1   2.2154570133035904E-002
 Born           2   4.4305237249848189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.89423140712790727     
 Born           1   2.2154570133036736E-002
 Born           2   4.4305237244530746E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0339876688118350     
 Born           1   2.2273654542046856E-002
 Born           2   4.5607424637283106E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   44.279178615042106     
 Born           1   2.0175419713084539E-002
 Born           2   3.5633280148613193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2012002093154397     
 Born           1   2.1245106295990010E-002
 Born           2   4.3559511260069004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99756973352389788     
 Born           1   2.1133427345197943E-002
 Born           2   4.2298568310450349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86331255742642554     
 Born           1   2.1133427345203955E-002
 Born           2   4.2298568309378073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9955132623056238     
 Born           1   2.1133427345197860E-002
 Born           2   4.2298568310835350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99794352878953363     
 Born           1   2.1245106295992272E-002
 Born           2   4.3559511262847949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7319767711981933     
 Born           1   2.1133427345198862E-002
 Born           2   4.2298568310449184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9955132623056144     
 Born           1   2.1133427345206596E-002
 Born           2   4.2298568308116509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7319136781538789     
 Born           1   2.1245106295992109E-002
 Born           2   4.3559511263064342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99756973352389267     
 Born           1   2.1133427345196631E-002
 Born           2   4.2298568318261836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9955132623056229     
 Born           1   2.1133427345205246E-002
 Born           2   4.2298568308894106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86331255742644175     
 Born           1   2.1133427345198429E-002
 Born           2   4.2298568308748986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99794352878952231     
 Born           1   2.1245106295991811E-002
 Born           2   4.3559511257709468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   620.39451375481769     
 Born           1   2.0175419713084539E-002
 Born           2   3.5633280148613193E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2012002093154397     
 Born           1   2.1245106295990010E-002
 Born           2   4.3559511260069004E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99756973352389788     
 Born           1   2.1133427345197943E-002
 Born           2   4.2298568310450349E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86331255742642554     
 Born           1   2.1133427345203955E-002
 Born           2   4.2298568309378073E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9955132623056238     
 Born           1   2.1133427345197860E-002
 Born           2   4.2298568310835350E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99794352878953363     
 Born           1   2.1245106295992272E-002
 Born           2   4.3559511262847949E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7319767711981933     
 Born           1   2.1133427345198862E-002
 Born           2   4.2298568310449184E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9955132623056144     
 Born           1   2.1133427345206596E-002
 Born           2   4.2298568308116509E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7319136781538789     
 Born           1   2.1245106295992109E-002
 Born           2   4.3559511263064342E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99756973352389267     
 Born           1   2.1133427345196631E-002
 Born           2   4.2298568318261836E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9955132623056229     
 Born           1   2.1133427345205246E-002
 Born           2   4.2298568308894106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86331255742644175     
 Born           1   2.1133427345198429E-002
 Born           2   4.2298568308748986E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99794352878952231     
 Born           1   2.1245106295991811E-002
 Born           2   4.3559511257709468E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   35.687146727824484     
 Born           1   1.9386825576363374E-002
 Born           2   3.4169894078273898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0180945123020262     
 Born           1   2.0418657206058111E-002
 Born           2   4.1866931520945593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96662712566883768     
 Born           1   2.0313406048784170E-002
 Born           2   4.0643382510296289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83672992292962833     
 Born           1   2.0313406048779528E-002
 Born           2   4.0643382515728765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9336166791032381     
 Born           1   2.0313406048784455E-002
 Born           2   4.0643382511014403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96698955344297399     
 Born           1   2.0418657206052595E-002
 Born           2   4.1866931522913827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6784443567194007     
 Born           1   2.0313406048779386E-002
 Born           2   4.0643382515214162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9336166791032272     
 Born           1   2.0313406048780073E-002
 Born           2   4.0643382515675971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6783833428188579     
 Born           1   2.0418657206059308E-002
 Born           2   4.1866931519034084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96662712566882814     
 Born           1   2.0313406048784639E-002
 Born           2   4.0643382508817037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9336166791032330     
 Born           1   2.0313406048784479E-002
 Born           2   4.0643382515887045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83672992292964299     
 Born           1   2.0313406048783865E-002
 Born           2   4.0643382509584835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96698955344296300     
 Born           1   2.0418657206059825E-002
 Born           2   4.1866931520766422E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   594.19892303401559     
 Born           1   1.9386825576363374E-002
 Born           2   3.4169894078273898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0180945123020262     
 Born           1   2.0418657206058111E-002
 Born           2   4.1866931520945593E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.96662712566883768     
 Born           1   2.0313406048784170E-002
 Born           2   4.0643382510296289E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.83672992292962833     
 Born           1   2.0313406048779528E-002
 Born           2   4.0643382515728765E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9336166791032381     
 Born           1   2.0313406048784455E-002
 Born           2   4.0643382511014403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.96698955344297399     
 Born           1   2.0418657206052595E-002
 Born           2   4.1866931522913827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6784443567194007     
 Born           1   2.0313406048779386E-002
 Born           2   4.0643382515214162E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9336166791032272     
 Born           1   2.0313406048780073E-002
 Born           2   4.0643382515675971E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6783833428188579     
 Born           1   2.0418657206059308E-002
 Born           2   4.1866931519034084E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.96662712566882814     
 Born           1   2.0313406048784639E-002
 Born           2   4.0643382508817037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9336166791032330     
 Born           1   2.0313406048784479E-002
 Born           2   4.0643382515887045E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.83672992292964299     
 Born           1   2.0313406048783865E-002
 Born           2   4.0643382509584835E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.96698955344296300     
 Born           1   2.0418657206059825E-002
 Born           2   4.1866931520766422E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   26.949694437968422     
 Born           1   1.8830906673257045E-002
 Born           2   3.3123609883757389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8648455216605351     
 Born           1   1.9832026894702818E-002
 Born           2   4.0640759572431737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94364792478087955     
 Born           1   1.9731592013073451E-002
 Born           2   3.9445952379508833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81697477816867214     
 Born           1   1.9731592013075720E-002
 Born           2   3.9445952379200615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8876498213036343     
 Born           1   1.9731592013076775E-002
 Born           2   3.9445952378136572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94400189653188249     
 Born           1   1.9832026894687767E-002
 Born           2   4.0640759579167289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6386755563337900     
 Born           1   1.9731592013077195E-002
 Born           2   3.9445952379477703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8876498213036252     
 Born           1   1.9731592013077781E-002
 Born           2   3.9445952377590764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6386160779062309     
 Born           1   1.9832026894698662E-002
 Born           2   4.0640759569927372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94364792478087300     
 Born           1   1.9731592013068729E-002
 Born           2   3.9445952376245357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8876498213036332     
 Born           1   1.9731592013074218E-002
 Born           2   3.9445952381635631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.81697477816868680     
 Born           1   1.9731592013075654E-002
 Born           2   3.9445952378678795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94400189653187194     
 Born           1   1.9832026894699747E-002
 Born           2   4.0640759572383422E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   575.80215576037233     
 Born           1   1.8830906673257045E-002
 Born           2   3.3123609883757389E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8648455216605351     
 Born           1   1.9832026894702818E-002
 Born           2   4.0640759572431737E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.94364792478087955     
 Born           1   1.9731592013073451E-002
 Born           2   3.9445952379508833E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.81697477816867214     
 Born           1   1.9731592013075720E-002
 Born           2   3.9445952379200615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8876498213036343     
 Born           1   1.9731592013076775E-002
 Born           2   3.9445952378136572E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.94400189653188249     
 Born           1   1.9832026894687767E-002
 Born           2   4.0640759579167289E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6386755563337900     
 Born           1   1.9731592013077195E-002
 Born           2   3.9445952379477703E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8876498213036252     
 Born           1   1.9731592013077781E-002
 Born           2   3.9445952377590764E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6386160779062309     
 Born           1   1.9832026894698662E-002
 Born           2   4.0640759569927372E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.94364792478087300     
 Born           1   1.9731592013068729E-002
 Born           2   3.9445952376245357E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8876498213036332     
 Born           1   1.9731592013074218E-002
 Born           2   3.9445952381635631E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.81697477816868680     
 Born           1   1.9731592013075654E-002
 Born           2   3.9445952378678795E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.94400189653187194     
 Born           1   1.9832026894699747E-002
 Born           2   4.0640759572383422E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   18.333788036360630     
 Born           1   1.8519940355416962E-002
 Born           2   3.2532947880175182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7709715872559739     
 Born           1   1.9502425242176241E-002
 Born           2   3.9942807379465359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93037468501317799     
 Born           1   1.9404789356684101E-002
 Born           2   3.8764941765040725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80555925473677570     
 Born           1   1.9404789356685642E-002
 Born           2   3.8764941759558958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8610984526963674     
 Born           1   1.9404789356683549E-002
 Born           2   3.8764941764359249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93072376769263643     
 Born           1   1.9502425242177587E-002
 Born           2   3.9942807375858658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6156998546057970     
 Born           1   1.9404789356679011E-002
 Born           2   3.8764941763926646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8610984526963559     
 Born           1   1.9404789356685326E-002
 Born           2   3.8764941760294196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6156412602689145     
 Born           1   1.9502425242174257E-002
 Born           2   3.9942807381673492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93037468501316933     
 Born           1   1.9404789356681416E-002
 Born           2   3.8764941758279437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8610984526963630     
 Born           1   1.9404789356683081E-002
 Born           2   3.8764941763034422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80555925473678869     
 Born           1   1.9404789356683990E-002
 Born           2   3.8764941764431010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.93072376769262521     
 Born           1   1.9502425242175391E-002
 Born           2   3.9942807378963116E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   565.53291701748810     
 Born           1   1.8519940355416962E-002
 Born           2   3.2532947880175182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7709715872559739     
 Born           1   1.9502425242176241E-002
 Born           2   3.9942807379465359E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.93037468501317799     
 Born           1   1.9404789356684101E-002
 Born           2   3.8764941765040725E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.80555925473677570     
 Born           1   1.9404789356685642E-002
 Born           2   3.8764941759558958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8610984526963674     
 Born           1   1.9404789356683549E-002
 Born           2   3.8764941764359249E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.93072376769263643     
 Born           1   1.9502425242177587E-002
 Born           2   3.9942807375858658E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6156998546057970     
 Born           1   1.9404789356679011E-002
 Born           2   3.8764941763926646E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8610984526963559     
 Born           1   1.9404789356685326E-002
 Born           2   3.8764941760294196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6156412602689145     
 Born           1   1.9502425242174257E-002
 Born           2   3.9942807381673492E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.93037468501316933     
 Born           1   1.9404789356681416E-002
 Born           2   3.8764941758279437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8610984526963630     
 Born           1   1.9404789356683081E-002
 Born           2   3.8764941763034422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.80555925473678869     
 Born           1   1.9404789356683990E-002
 Born           2   3.8764941764431010E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.93072376769262521     
 Born           1   1.9502425242175391E-002
 Born           2   3.9942807378963116E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   46.085476154005178     
 Born           1   1.7360865982419427E-002
 Born           2   3.0295590914390475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3728748469183980     
 Born           1   1.8264559067908186E-002
 Born           2   3.7262049479440886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87819698995008488     
 Born           1   1.8178049248360764E-002
 Born           2   3.6152980831073264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76065708074800531     
 Born           1   1.8178049248360070E-002
 Born           2   3.6152980831328817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7567238148804629     
 Born           1   1.8178049248360514E-002
 Born           2   3.6152980831720194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87852682494106460     
 Born           1   1.8264559067914129E-002
 Born           2   3.7262049470850441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5253547309042998     
 Born           1   1.8178049248361410E-002
 Born           2   3.6152980828448363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7567238148804534     
 Born           1   1.8178049248358440E-002
 Born           2   3.6152980833258663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5252995950807913     
 Born           1   1.8264559067907249E-002
 Born           2   3.7262049477109716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87819698995007733     
 Born           1   1.8178049248363828E-002
 Born           2   3.6152980830124912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7567238148804587     
 Born           1   1.8178049248364078E-002
 Born           2   3.6152980830237229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76065708074801808     
 Born           1   1.8178049248361489E-002
 Born           2   3.6152980832406575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.87852682494105494     
 Born           1   1.8264559067909487E-002
 Born           2   3.7262049475935993E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   527.36564404541673     
 Born           1   1.7360865982419427E-002
 Born           2   3.0295590914390475E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3728748469183980     
 Born           1   1.8264559067908186E-002
 Born           2   3.7262049479440886E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.87819698995008488     
 Born           1   1.8178049248360764E-002
 Born           2   3.6152980831073264E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.76065708074800531     
 Born           1   1.8178049248360070E-002
 Born           2   3.6152980831328817E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.7567238148804629     
 Born           1   1.8178049248360514E-002
 Born           2   3.6152980831720194E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.87852682494106460     
 Born           1   1.8264559067914129E-002
 Born           2   3.7262049470850441E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.5253547309042998     
 Born           1   1.8178049248361410E-002
 Born           2   3.6152980828448363E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.7567238148804534     
 Born           1   1.8178049248358440E-002
 Born           2   3.6152980833258663E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.5252995950807913     
 Born           1   1.8264559067907249E-002
 Born           2   3.7262049477109716E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.87819698995007733     
 Born           1   1.8178049248363828E-002
 Born           2   3.6152980830124912E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.7567238148804587     
 Born           1   1.8178049248364078E-002
 Born           2   3.6152980830237229E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.76065708074801808     
 Born           1   1.8178049248361489E-002
 Born           2   3.6152980832406575E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.87852682494105494     
 Born           1   1.8264559067909487E-002
 Born           2   3.7262049475935993E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   115.34533589267521     
 Born           1   1.4048951732268654E-002
 Born           2   2.3516739116388349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8456179734898024     
 Born           1   1.4639171225836271E-002
 Born           2   2.8759572633356911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70123588710509555     
 Born           1   1.4591759268383145E-002
 Born           2   2.7908015413974274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60813485954524571     
 Born           1   1.4591759268382676E-002
 Born           2   2.7908015416953024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4027360750143123     
 Born           1   1.4591759268383603E-002
 Born           2   2.7908015413334770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70150018792439384     
 Born           1   1.4639171225836441E-002
 Born           2   2.8759572630355572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2187178364980005     
 Born           1   1.4591759268383958E-002
 Born           2   2.7908015415904685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4027360750143032     
 Born           1   1.4591759268382959E-002
 Born           2   2.7908015413796593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2186742838704312     
 Born           1   1.4639171225833511E-002
 Born           2   2.8759572633927632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70123588710508744     
 Born           1   1.4591759268385835E-002
 Born           2   2.7908015414273761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4027360750143083     
 Born           1   1.4591759268381251E-002
 Born           2   2.7908015413655667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60813485954525348     
 Born           1   1.4591759268382963E-002
 Born           2   2.7908015414807137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.70150018792438662     
 Born           1   1.4639171225835771E-002
 Born           2   2.8759572631960516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.74073974576817     
 Born           1   1.4048951732268654E-002
 Born           2   2.3516739116388349E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8456179734898024     
 Born           1   1.4639171225836271E-002
 Born           2   2.8759572633356911E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.70123588710509555     
 Born           1   1.4591759268383145E-002
 Born           2   2.7908015413974274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.60813485954524571     
 Born           1   1.4591759268382676E-002
 Born           2   2.7908015416953024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.4027360750143123     
 Born           1   1.4591759268383603E-002
 Born           2   2.7908015413334770E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.70150018792439384     
 Born           1   1.4639171225836441E-002
 Born           2   2.8759572630355572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.2187178364980005     
 Born           1   1.4591759268383958E-002
 Born           2   2.7908015415904685E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.4027360750143032     
 Born           1   1.4591759268382959E-002
 Born           2   2.7908015413796593E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.2186742838704312     
 Born           1   1.4639171225833511E-002
 Born           2   2.8759572633927632E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.70123588710508744     
 Born           1   1.4591759268385835E-002
 Born           2   2.7908015414273761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.4027360750143083     
 Born           1   1.4591759268381251E-002
 Born           2   2.7908015413655667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.60813485954525348     
 Born           1   1.4591759268382963E-002
 Born           2   2.7908015414807137E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.70150018792438662     
 Born           1   1.4639171225835771E-002
 Born           2   2.8759572631960516E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   87.430373190193947     
 Born           1   1.1805605803866012E-002
 Born           2   1.8386698003735303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4204376364212097     
 Born           1   1.2088473354952136E-002
 Born           2   2.1795011621434210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54118983384796582     
 Born           1   1.2076931757258262E-002
 Born           2   2.1213520223234995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.46995063001617104     
 Born           1   1.2076931757260071E-002
 Born           2   2.1213520223135161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0825844222937435     
 Born           1   1.2076931757261074E-002
 Born           2   2.1213520221133327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54139458846629562     
 Born           1   1.2088473354963134E-002
 Born           2   2.1795011620012207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94115595765352267     
 Born           1   1.2076931757258996E-002
 Born           2   2.1213520224008946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0825844222937371     
 Born           1   1.2076931757260070E-002
 Born           2   2.1213520223436162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94112273094701582     
 Born           1   1.2088473354955923E-002
 Born           2   2.1795011623673941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54118983384796504     
 Born           1   1.2076931757259469E-002
 Born           2   2.1213520224027086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0825844222937453     
 Born           1   1.2076931757259497E-002
 Born           2   2.1213520224153525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.46995063001617865     
 Born           1   1.2076931757259197E-002
 Born           2   2.1213520220935955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54139458846628941     
 Born           1   1.2088473354950099E-002
 Born           2   2.1795011621561688E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.59618024296879     
 Born           1   1.1805605803866012E-002
 Born           2   1.8386698003735303E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4204376364212097     
 Born           1   1.2088473354952136E-002
 Born           2   2.1795011621434210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.54118983384796582     
 Born           1   1.2076931757258262E-002
 Born           2   2.1213520223234995E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.46995063001617104     
 Born           1   1.2076931757260071E-002
 Born           2   2.1213520223135161E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0825844222937435     
 Born           1   1.2076931757261074E-002
 Born           2   2.1213520221133327E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.54139458846629562     
 Born           1   1.2088473354963134E-002
 Born           2   2.1795011620012207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.94115595765352267     
 Born           1   1.2076931757258996E-002
 Born           2   2.1213520224008946E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0825844222937371     
 Born           1   1.2076931757260070E-002
 Born           2   2.1213520223436162E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.94112273094701582     
 Born           1   1.2088473354955923E-002
 Born           2   2.1795011623673941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.54118983384796504     
 Born           1   1.2076931757259469E-002
 Born           2   2.1213520224027086E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0825844222937453     
 Born           1   1.2076931757259497E-002
 Born           2   2.1213520224153525E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.46995063001617865     
 Born           1   1.2076931757259197E-002
 Born           2   2.1213520220935955E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.54139458846628941     
 Born           1   1.2088473354950099E-002
 Born           2   2.1795011621561688E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   26.974208932137660     
 Born           1   1.1058065338509422E-002
 Born           2   1.6947572327313189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5447510224256575     
 Born           1   1.1273531117639851E-002
 Born           2   2.0158346800684625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52021389099597792     
 Born           1   1.1269768774844091E-002
 Born           2   1.9595941890234655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45212473489705973     
 Born           1   1.1269768774844318E-002
 Born           2   1.9595941889322597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0406252861586718     
 Born           1   1.1269768774844265E-002
 Born           2   1.9595941889963703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52041139518362234     
 Born           1   1.1273531117640467E-002
 Born           2   2.0158346802065261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90504893008353049     
 Born           1   1.1269768774843519E-002
 Born           2   1.9595941888862374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0406252861586656     
 Born           1   1.1269768774842081E-002
 Born           2   1.9595941888791247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.90501724104496051     
 Born           1   1.1273531117643227E-002
 Born           2   2.0158346799047818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52021389099597626     
 Born           1   1.1269768774848768E-002
 Born           2   1.9595941894420662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0406252861586722     
 Born           1   1.1269768774844346E-002
 Born           2   1.9595941888373399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.45212473489706700     
 Born           1   1.1269768774845684E-002
 Born           2   1.9595941889829397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52041139518361590     
 Born           1   1.1273531117639426E-002
 Born           2   2.0158346802509039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.07839115162818     
 Born           1   1.1058065338509422E-002
 Born           2   1.6947572327313189E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5447510224256575     
 Born           1   1.1273531117639851E-002
 Born           2   2.0158346800684625E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.52021389099597792     
 Born           1   1.1269768774844091E-002
 Born           2   1.9595941890234655E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.45212473489705973     
 Born           1   1.1269768774844318E-002
 Born           2   1.9595941889322597E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0406252861586718     
 Born           1   1.1269768774844265E-002
 Born           2   1.9595941889963703E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.52041139518362234     
 Born           1   1.1273531117640467E-002
 Born           2   2.0158346802065261E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.90504893008353049     
 Born           1   1.1269768774843519E-002
 Born           2   1.9595941888862374E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0406252861586656     
 Born           1   1.1269768774842081E-002
 Born           2   1.9595941888791247E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.90501724104496051     
 Born           1   1.1273531117643227E-002
 Born           2   2.0158346799047818E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.52021389099597626     
 Born           1   1.1269768774848768E-002
 Born           2   1.9595941894420662E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0406252861586722     
 Born           1   1.1269768774844346E-002
 Born           2   1.9595941888373399E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.45212473489706700     
 Born           1   1.1269768774845684E-002
 Born           2   1.9595941889829397E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.52041139518361590     
 Born           1   1.1273531117639426E-002
 Born           2   2.0158346802509039E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   38.690972625165109     
 Born           1   1.0140870709648399E-002
 Born           2   1.5670500741834252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4670480312591865     
 Born           1   1.0335820303236902E-002
 Born           2   1.9381906615656595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54476440132497483     
 Born           1   1.0332199798070697E-002
 Born           2   1.8720872681980248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47398401640661664     
 Born           1   1.0332199798063428E-002
 Born           2   1.8720872681218197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0897366861878981     
 Born           1   1.0332199798069791E-002
 Born           2   1.8720872682785743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54497228488115323     
 Born           1   1.0335820303225553E-002
 Born           2   1.9381906612270324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94825723772483173     
 Born           1   1.0332199798063723E-002
 Born           2   1.8720872681435115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0897366861878903     
 Born           1   1.0332199798064053E-002
 Born           2   1.8720872681174608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.94822439224725708     
 Born           1   1.0335820303225624E-002
 Born           2   1.9381906612225007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54476440132496862     
 Born           1   1.0332199798060725E-002
 Born           2   1.8720872681288192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0897366861878939     
 Born           1   1.0332199798064545E-002
 Born           2   1.8720872681785776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.47398401640662374     
 Born           1   1.0332199798069035E-002
 Born           2   1.8720872682184526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54497228488114713     
 Born           1   1.0335820303234051E-002
 Born           2   1.9381906613755138E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.01910441612409     
 Born           1   1.0140870709648399E-002
 Born           2   1.5670500741834252E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4670480312591865     
 Born           1   1.0335820303236902E-002
 Born           2   1.9381906615656595E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.54476440132497483     
 Born           1   1.0332199798070697E-002
 Born           2   1.8720872681980248E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.47398401640661664     
 Born           1   1.0332199798063428E-002
 Born           2   1.8720872681218197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.0897366861878981     
 Born           1   1.0332199798069791E-002
 Born           2   1.8720872682785743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.54497228488115323     
 Born           1   1.0335820303225553E-002
 Born           2   1.9381906612270324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.94825723772483173     
 Born           1   1.0332199798063723E-002
 Born           2   1.8720872681435115E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.0897366861878903     
 Born           1   1.0332199798064053E-002
 Born           2   1.8720872681174608E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.94822439224725708     
 Born           1   1.0335820303225624E-002
 Born           2   1.9381906612225007E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.54476440132496862     
 Born           1   1.0332199798060725E-002
 Born           2   1.8720872681288192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.0897366861878939     
 Born           1   1.0332199798064545E-002
 Born           2   1.8720872681785776E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.47398401640662374     
 Born           1   1.0332199798069035E-002
 Born           2   1.8720872682184526E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.54497228488114713     
 Born           1   1.0335820303234051E-002
 Born           2   1.9381906613755138E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   43.592632896007949     
 Born           1   8.9958870327681920E-003
 Born           2   1.4089642295603383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5403762718361786     
 Born           1   9.1633965975287113E-003
 Born           2   1.8463301109031002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57179855153682313     
 Born           1   9.1558840227000931E-003
 Born           2   1.7676104585058429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49802283588266771     
 Born           1   9.1558840227003498E-003
 Born           2   1.7676104584472408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1438163534724872     
 Born           1   9.1558840227002128E-003
 Born           2   1.7676104583598307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57201780195026364     
 Born           1   9.1633965975370206E-003
 Born           2   1.8463301110566198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99580665161376047     
 Born           1   9.1558840227004452E-003
 Born           2   1.7676104585903135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1438163534724799     
 Born           1   9.1558840226966774E-003
 Born           2   1.7676104585481980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99577251207491968     
 Born           1   9.1633965975348314E-003
 Born           2   1.8463301109051415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57179855153681913     
 Born           1   9.1558840226978085E-003
 Born           2   1.7676104587047713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1438163534724859     
 Born           1   9.1558840226957060E-003
 Born           2   1.7676104584690448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.49802283588267593     
 Born           1   9.1558840227003151E-003
 Born           2   1.7676104585273518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57201780195025675     
 Born           1   9.1633965975261977E-003
 Born           2   1.8463301109001461E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.19370754915860     
 Born           1   8.9958870327681920E-003
 Born           2   1.4089642295603383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5403762718361786     
 Born           1   9.1633965975287113E-003
 Born           2   1.8463301109031002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.57179855153682313     
 Born           1   9.1558840227000931E-003
 Born           2   1.7676104585058429E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.49802283588266771     
 Born           1   9.1558840227003498E-003
 Born           2   1.7676104584472408E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.1438163534724872     
 Born           1   9.1558840227002128E-003
 Born           2   1.7676104583598307E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.57201780195026364     
 Born           1   9.1633965975370206E-003
 Born           2   1.8463301110566198E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.99580665161376047     
 Born           1   9.1558840227004452E-003
 Born           2   1.7676104585903135E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.1438163534724799     
 Born           1   9.1558840226966774E-003
 Born           2   1.7676104585481980E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.99577251207491968     
 Born           1   9.1633965975348314E-003
 Born           2   1.8463301109051415E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.57179855153681913     
 Born           1   9.1558840226978085E-003
 Born           2   1.7676104587047713E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.1438163534724859     
 Born           1   9.1558840226957060E-003
 Born           2   1.7676104584690448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.49802283588267593     
 Born           1   9.1558840227003151E-003
 Born           2   1.7676104585273518E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.57201780195025675     
 Born           1   9.1633965975261977E-003
 Born           2   1.8463301109001461E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   49.125159363923359     
 Born           1   7.5837296326373496E-003
 Born           2   1.2171594217429086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7285784676018414     
 Born           1   7.7014085101246446E-003
 Born           2   1.7421973055708649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60000369022160138     
 Born           1   7.6880411151776414E-003
 Born           2   1.6477554477348884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52307244172326139     
 Born           1   7.6880411151839072E-003
 Born           2   1.6477554475090254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2002384304210030     
 Born           1   7.6880411151783994E-003
 Born           2   1.6477554477219010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60023474020972756     
 Born           1   7.7014085101206036E-003
 Born           2   1.7421973051354537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0461969719716642     
 Born           1   7.6880411151804906E-003
 Born           2   1.6477554474587082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2002384304209985     
 Born           1   7.6880411151791341E-003
 Born           2   1.6477554474197190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0462309445010374     
 Born           1   7.7014085101199427E-003
 Born           2   1.7421973055815663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60000369022160072     
 Born           1   7.6880411151822444E-003
 Born           2   1.6477554475422687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2002384304210052     
 Born           1   7.6880411151788227E-003
 Born           2   1.6477554475790767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.52307244172327261     
 Born           1   7.6880411151776414E-003
 Born           2   1.6477554476615357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.60023474020972101     
 Born           1   7.7014085101219012E-003
 Born           2   1.7421973055959448E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   251.70325173718570     
 Born           1   7.5837296326373496E-003
 Born           2   1.2171594217429086E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7285784676018414     
 Born           1   7.7014085101246446E-003
 Born           2   1.7421973055708649E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.60000369022160138     
 Born           1   7.6880411151776414E-003
 Born           2   1.6477554477348884E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.52307244172326139     
 Born           1   7.6880411151839072E-003
 Born           2   1.6477554475090254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.2002384304210030     
 Born           1   7.6880411151783994E-003
 Born           2   1.6477554477219010E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.60023474020972756     
 Born           1   7.7014085101206036E-003
 Born           2   1.7421973051354537E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.0461969719716642     
 Born           1   7.6880411151804906E-003
 Born           2   1.6477554474587082E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.2002384304209985     
 Born           1   7.6880411151791341E-003
 Born           2   1.6477554474197190E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.0462309445010374     
 Born           1   7.7014085101199427E-003
 Born           2   1.7421973055815663E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.60000369022160072     
 Born           1   7.6880411151822444E-003
 Born           2   1.6477554475422687E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.2002384304210052     
 Born           1   7.6880411151788227E-003
 Born           2   1.6477554475790767E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.52307244172327261     
 Born           1   7.6880411151776414E-003
 Born           2   1.6477554476615357E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.60023474020972101     
 Born           1   7.7014085101219012E-003
 Born           2   1.7421973055959448E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   54.961990916976248     
 Born           1   5.8922543857236089E-003
 Born           2   9.9508679214146437E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9357275784865049     
 Born           1   5.9218794374704120E-003
 Born           2   1.6337485207732899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.62689229414418535     
 Born           1   5.8987807509238935E-003
 Born           2   1.5209981980290137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54692731965138885     
 Born           1   5.8987807509243324E-003
 Born           2   1.5209981981727408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2540268369341923     
 Born           1   5.8987807509253013E-003
 Born           2   1.5209981980791574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.62713454279598912     
 Born           1   5.9218794374754557E-003
 Born           2   1.6337485210561023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0943286967720314     
 Born           1   5.8987807509249396E-003
 Born           2   1.5209981980317029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2540268369341854     
 Born           1   5.8987807509232716E-003
 Born           2   1.5209981982239182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0943658123396083     
 Born           1   5.9218794374725769E-003
 Born           2   1.6337485209691496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.62689229414418179     
 Born           1   5.8987807509201578E-003
 Born           2   1.5209981983929072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2540268369341920     
 Born           1   5.8987807509233757E-003
 Born           2   1.5209981980971450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.54692731965139707     
 Born           1   5.8987807509221172E-003
 Born           2   1.5209981981486561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.62713454279598113     
 Born           1   5.9218794374718527E-003
 Born           2   1.6337485207578129E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   254.89789444342907     
 Born           1   5.8922543857236089E-003
 Born           2   9.9508679214146437E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9357275784865049     
 Born           1   5.9218794374704120E-003
 Born           2   1.6337485207732899E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.62689229414418535     
 Born           1   5.8987807509238935E-003
 Born           2   1.5209981980290137E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.54692731965138885     
 Born           1   5.8987807509243324E-003
 Born           2   1.5209981981727408E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.2540268369341923     
 Born           1   5.8987807509253013E-003
 Born           2   1.5209981980791574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.62713454279598912     
 Born           1   5.9218794374754557E-003
 Born           2   1.6337485210561023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.0943286967720314     
 Born           1   5.8987807509249396E-003
 Born           2   1.5209981980317029E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.2540268369341854     
 Born           1   5.8987807509232716E-003
 Born           2   1.5209981982239182E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.0943658123396083     
 Born           1   5.9218794374725769E-003
 Born           2   1.6337485209691496E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.62689229414418179     
 Born           1   5.8987807509201578E-003
 Born           2   1.5209981983929072E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.2540268369341920     
 Born           1   5.8987807509233757E-003
 Born           2   1.5209981980971450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.54692731965139707     
 Born           1   5.8987807509221172E-003
 Born           2   1.5209981981486561E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.62713454279598113     
 Born           1   5.9218794374718527E-003
 Born           2   1.6337485207578129E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   60.447347674209610     
 Born           1   3.9923111303121301E-003
 Born           2   7.6466212778137926E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9928489824828368     
 Born           1   3.8610488496944352E-003
 Born           2   1.5381493207260779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64876809157830195     
 Born           1   3.8181491353031110E-003
 Born           2   1.4072005851772526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56631754108738852     
 Born           1   3.8181491353024193E-003
 Born           2   1.4072005850771937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2977875073174778     
 Born           1   3.8181491353031665E-003
 Born           2   1.4072005849535740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64901941574152788     
 Born           1   3.8610488496910833E-003
 Born           2   1.5381493206169580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1334344833965113     
 Born           1   3.8181491353016421E-003
 Born           2   1.4072005851677993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2977875073174703     
 Born           1   3.8181491353014262E-003
 Born           2   1.4072005850969498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1334740867032191     
 Born           1   3.8610488496867794E-003
 Born           2   1.5381493200145048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64876809157829696     
 Born           1   3.8181491352995527E-003
 Born           2   1.4072005848523292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2977875073174765     
 Born           1   3.8181491353041328E-003
 Born           2   1.4072005851057012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.56631754108739762     
 Born           1   3.8181491353032207E-003
 Born           2   1.4072005850083127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.64901941574152167     
 Born           1   3.8610488496931689E-003
 Born           2   1.5381493207221741E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   258.35226197508052     
 Born           1   3.9923111303121301E-003
 Born           2   7.6466212778137926E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9928489824828368     
 Born           1   3.8610488496944352E-003
 Born           2   1.5381493207260779E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.64876809157830195     
 Born           1   3.8181491353031110E-003
 Born           2   1.4072005851772526E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.56631754108738852     
 Born           1   3.8181491353024193E-003
 Born           2   1.4072005850771937E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.2977875073174778     
 Born           1   3.8181491353031665E-003
 Born           2   1.4072005849535740E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.64901941574152788     
 Born           1   3.8610488496910833E-003
 Born           2   1.5381493206169580E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.1334344833965113     
 Born           1   3.8181491353016421E-003
 Born           2   1.4072005851677993E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.2977875073174703     
 Born           1   3.8181491353014262E-003
 Born           2   1.4072005850969498E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.1334740867032191     
 Born           1   3.8610488496867794E-003
 Born           2   1.5381493200145048E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.64876809157829696     
 Born           1   3.8181491352995527E-003
 Born           2   1.4072005848523292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.2977875073174765     
 Born           1   3.8181491353041328E-003
 Born           2   1.4072005851057012E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.56631754108739762     
 Born           1   3.8181491353032207E-003
 Born           2   1.4072005850083127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.64901941574152167     
 Born           1   3.8610488496931689E-003
 Born           2   1.5381493207221741E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   64.626078164028556     
 Born           1   2.2658206610717919E-003
 Born           2   5.9228671441180517E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   10.686129789658345     
 Born           1   2.4210250228738415E-003
 Born           2   1.4802789001561314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66145684467710431     
 Born           1   2.7663449231260938E-003
 Born           2   1.3370833185778479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57755550457896587     
 Born           1   2.7663449231260773E-003
 Born           2   1.3370833182435738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231702564409669     
 Born           1   2.7663449231260192E-003
 Born           2   1.3370833185541977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66171341176413312     
 Born           1   2.4210250228737375E-003
 Born           2   1.4802789002563579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1560898461399420     
 Born           1   2.7663449231260552E-003
 Born           2   1.3370833182797346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231702564409660     
 Born           1   2.7663449231261333E-003
 Born           2   1.3370833181668256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1561308571311331     
 Born           1   2.4210250228738268E-003
 Born           2   1.4802789005086816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66145684467710619     
 Born           1   2.7663449231261168E-003
 Born           2   1.3370833183534468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231702564409717     
 Born           1   2.7663449231259732E-003
 Born           2   1.3370833180249940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.57755550457897997     
 Born           1   2.7663449231261484E-003
 Born           2   1.3370833186857566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66171341176412557     
 Born           1   2.4210250228736737E-003
 Born           2   1.4802789001146251E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   262.21642862874290     
 Born           1   2.2658206610717919E-003
 Born           2   5.9228671441180517E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.686129789658345     
 Born           1   2.4210250228738415E-003
 Born           2   1.4802789001561314E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.66145684467710431     
 Born           1   2.7663449231260938E-003
 Born           2   1.3370833185778479E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.57755550457896587     
 Born           1   2.7663449231260773E-003
 Born           2   1.3370833182435738E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.3231702564409669     
 Born           1   2.7663449231260192E-003
 Born           2   1.3370833185541977E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.66171341176413312     
 Born           1   2.4210250228737375E-003
 Born           2   1.4802789002563579E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.1560898461399420     
 Born           1   2.7663449231260552E-003
 Born           2   1.3370833182797346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.3231702564409660     
 Born           1   2.7663449231261333E-003
 Born           2   1.3370833181668256E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.1561308571311331     
 Born           1   2.4210250228738268E-003
 Born           2   1.4802789005086816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.66145684467710619     
 Born           1   2.7663449231261168E-003
 Born           2   1.3370833183534468E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.3231702564409717     
 Born           1   2.7663449231259732E-003
 Born           2   1.3370833180249940E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.57755550457897997     
 Born           1   2.7663449231261484E-003
 Born           2   1.3370833186857566E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.66171341176412557     
 Born           1   2.4210250228736737E-003
 Born           2   1.4802789001146251E-005
 end RHOVAL
10.11.2023 12:11:22:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.70214378
          p =  0.68122586
          d =  9.58767703
          ns   9.58767703
          -------------------
          TOT 10.96585307
   ==========================
      2   s =  0.69886544
          p =  0.66464975
          d =  9.57538066
          ns   9.57538066
          -------------------
          TOT 10.93372892
   ==========================
      3   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
      4   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
      5   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
      6   s =  0.69886544
          p =  0.66464975
          d =  9.57538066
          ns   9.57538066
          -------------------
          TOT 10.93372892
   ==========================
      7   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
      8   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
      9   s =  0.69886544
          p =  0.66464975
          d =  9.57538066
          ns   9.57538066
          -------------------
          TOT 10.93372892
   ==========================
     10   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
     11   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
     12   s =  0.69887127
          p =  0.66465089
          d =  9.57538134
          ns   9.57538134
          -------------------
          TOT 10.93373611
   ==========================
     13   s =  0.69886544
          p =  0.66464975
          d =  9.57538066
          ns   9.57538066
          -------------------
          TOT 10.93372892

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

10.11.2023 12:11:22:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:22:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.965853
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.034147

  Atom    2 charge in wigner seitz cell =   28.933729
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066271

  Atom    3 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom    4 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom    5 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom    6 charge in wigner seitz cell =   28.933729
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066271

  Atom    7 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom    8 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom    9 charge in wigner seitz cell =   28.933729
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066271

  Atom   10 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom   11 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom   12 charge in wigner seitz cell =   28.933736
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066264

  Atom   13 charge in wigner seitz cell =   28.933729
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.066271

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:22:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:22:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:22:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:23:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1240D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0036D-01
      rms-error for atom  2 :v+ + v- =  8.2893D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.6987D-02
      rms-error for atom  3 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.6988D-02
      rms-error for atom  4 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.6988D-02
      rms-error for atom  5 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.6988D-02
      rms-error for atom  6 :v+ + v- =  8.2893D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.6987D-02
      rms-error for atom  7 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.6988D-02
      rms-error for atom  8 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.6988D-02
      rms-error for atom  9 :v+ + v- =  8.2893D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.6987D-02
      rms-error for atom 10 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.6988D-02
      rms-error for atom 11 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.6988D-02
      rms-error for atom 12 :v+ + v- =  8.2894D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.6988D-02
      rms-error for atom 13 :v+ + v- =  8.2893D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.6987D-02
      ITERATION   3 average rms-error : v+ + v- =  1.2951D-01
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1578981706086572E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.0557804810024600E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0874086813104402E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.5704704966190418E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.2475710948670703E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.5371737664236509E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.5668100631697722E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.0308260764595012E-016
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.2311850465878148E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3937109779071894E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.8936447602682691E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.3004973823633764E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.7124916872465738E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.0398172830147688E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.7364604538378603E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   6.3832315145783237E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.2939131383050289E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.7603160060477468E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1659035289961473E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.8505206455209413E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.9285298599662426E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.9230508053448368E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.6425615068295987E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.7984374739671812E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   1.9709161959354470E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   6.4869063869909042E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.0494601936622881E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.5120713453507621E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.5120572596869561E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   7.6515855071805528E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.5120572596869225E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.1455952891136403E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   7.1442171065103625E-017
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.0434002294090176E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   8.9949310280261203E-005
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.3459800497299307E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.0879723227058641E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.5646755493830787E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.1921442191978727E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.8548455125612823E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.8346690615993235E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.3479601751152563E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   9.8733066219981746E-005
 cutting pot. ispin           1 iatom           3 ilm           9 rms   1.7005387220500904E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.0210996824685809E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.1836145657264475E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.0260579197034725E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.2314485750592564E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0334525719795586E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   8.2362608033718964E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.9351057380086855E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.6143284070207223E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.1918884552093617E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.6815185546057329E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   3.1774050256375116E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.2412593375185694E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   8.4103434611052243E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.4363615918556731E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.3376548115104060E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   9.8733066219943338E-005
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.0482723589733620E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   1.7005387220498191E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   8.2362608033718226E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.0010827981675988E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.2314485750590623E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.6247272818586262E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0334525719797435E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.6620420156148937E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.7138086413459696E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   8.4103434611119450E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.7472903216009926E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   3.1774050256849034E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.1755379664161309E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.2412593375185765E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.0073569351681351E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.7828025204544637E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.9510963810781660E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.1595386808935752E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   9.8733066219973669E-005
 cutting pot. ispin           1 iatom           5 ilm           9 rms   1.7005387220504886E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.2063371973341528E-018
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.6865115903028847E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.0883195595557618E-018
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.2314485750589648E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0334525719795771E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   8.2362608033717468E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.6838371754636745E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   6.8958363926972313E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.2856817067550000E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.3916388945573885E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   3.1774050256375922E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.2412593375184900E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   8.4103434611051796E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.5827728016955652E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.4843766618488421E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   1.9709161959355497E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.8833131106871706E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.8357689390222131E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   4.9697235135434390E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.5120572596869041E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.1532343987627435E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.5120572596869810E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.0199901270345597E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   7.1974789987976862E-017
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.8019966163263523E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   8.9949310280259523E-005
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.3484450820902464E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.3480948136799028E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.8771872497420128E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.6315314312875430E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.5808886857493678E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.8266591360568603E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   9.8733066219836450E-005
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.5165299271355008E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   1.7005387220498863E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   8.2362608033717782E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.9893067619362791E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.2314485750589366E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.7077544664058021E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0334525719797391E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.7140614758775092E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.1582191127555931E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   8.4103434611120507E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.1869598363479448E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   3.1774050256849569E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.0207443670804140E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.2412593375185914E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.1351419567440965E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0113528541401077E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.0897250179019548E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   9.8733066219889752E-005
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.0247020798072813E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   1.7005387220505355E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   8.2362608033718053E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.0250451484031360E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.2314485750590211E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.0902546049654536E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0334525719799934E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3526246030882567E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.5519132753954735E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   8.4103434611119789E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.0197884521079848E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   3.1774050256849962E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.9712841831513469E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.2412593375187803E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.8166337509693099E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.6110905897011264E-018
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5915284587388414E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   1.9709161959355546E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.8584695305904229E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.6904882558765449E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.6602256484271366E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.5120572596870342E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.5088364171818203E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.5120572596870081E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0256410280843175E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   7.1594853047288594E-017
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.6932048842569921E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   8.9949310280259645E-005
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.1467337635250754E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.8843597757979066E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.1003565974156385E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.4218514987658196E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.1104290861587118E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.5902455203277416E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.5121587383034984E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   9.8733066219949749E-005
 cutting pot. ispin           1 iatom          10 ilm           9 rms   1.7005387220501314E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.4198224887411707E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.8896283048435754E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.9265938499611380E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.2314485750591122E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0334525719793873E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   8.2362608033718292E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.1537932326524856E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.8344774324993729E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.7451637346007954E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.6143842751033918E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   3.1774050256375678E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.2412593375183174E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   8.4103434611052433E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.4189835654332364E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.5462518645047637E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   9.8733066219843687E-005
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.7039516363733497E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   1.7005387220505406E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   8.2362608033717283E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.5481388082286610E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.2314485750589398E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.3462903129698582E-018
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0334525719799934E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.6902839759697573E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.5426664697834586E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   8.4103434611120914E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.0055921208538603E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   3.1774050256849786E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.8372948562852745E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.2412593375186968E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.7765843658575506E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0101825918535413E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.1380067019785311E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.9166078654720268E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   9.8733066219903562E-005
 cutting pot. ispin           1 iatom          12 ilm           9 rms   1.7005387220501292E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.4070024406047906E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.5173295557054174E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.5287715725432248E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.2314485750591556E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0334525719792334E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   8.2362608033718367E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   6.0219272754868529E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.7202617226922101E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.9641453362351306E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.9883674195792729E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   3.1774050256375780E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.2412593375183922E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   8.4103434611053029E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0695810864392897E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.5739365955578040E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   1.9709161959357072E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.8484361777080612E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.8753090852848611E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.4129806191206102E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.5120572596869431E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1773817430684501E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.5120572596869951E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0098853412037759E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   7.1278965326957723E-017
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2647369533042927E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   8.9949310280259807E-005
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.6429374260397016E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.4782912354837778E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.1933316592056470E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.4678027161200550E-018
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.57862701 p =  -430.78187940

       valence  contribution :  s =    -0.26520337 p =    -0.17808398
                                d =    -1.88678250
                                ns      0.00181931
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.68875694
                                   band energy per atom :   -2.3282505310

     coulomb  contribution :   0   1430.25079693  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00043292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1430.25122985

     ex.-cor. contribution :   0   -130.47277774  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00253922
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.47023852

     eff. pot. contribution     :  -2705.51182255
     total double counting contribution                 :  -1405.73083122

   Total contribution of atom  1 = -3309.41958817
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020287 p =  -430.72408508

       valence  contribution :  s =    -0.26029254 p =    -0.17402876
                                d =    -1.83896648
                                ns      0.00181980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575593
                                   band energy per atom :   -2.2714679792

     coulomb  contribution :   0   1429.06073906  1     -0.00014446
                               2     -0.00000223  3      0.00000116
                               4      0.00030314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06089668

     ex.-cor. contribution :   0   -130.42130601  1     -0.00000714
                               2     -0.00000060  3     -0.00000001
                               4      0.00250977
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880400

     eff. pot. contribution     :  -2704.49740673
     total double counting contribution                 :  -1405.85531404

   Total contribution of atom  2 = -3309.40106997
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom  3 = -3309.40107928
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom  4 = -3309.40107928
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom  5 = -3309.40107928
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020287 p =  -430.72408508

       valence  contribution :  s =    -0.26029254 p =    -0.17402876
                                d =    -1.83896648
                                ns      0.00181980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575593
                                   band energy per atom :   -2.2714679792

     coulomb  contribution :   0   1429.06073906  1     -0.00014446
                               2     -0.00000223  3      0.00000116
                               4      0.00030314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06089668

     ex.-cor. contribution :   0   -130.42130601  1     -0.00000714
                               2     -0.00000060  3     -0.00000001
                               4      0.00250977
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880400

     eff. pot. contribution     :  -2704.49740673
     total double counting contribution                 :  -1405.85531404

   Total contribution of atom  6 = -3309.40106997
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom  7 = -3309.40107928
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom  8 = -3309.40107928
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020287 p =  -430.72408508

       valence  contribution :  s =    -0.26029254 p =    -0.17402876
                                d =    -1.83896648
                                ns      0.00181980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575593
                                   band energy per atom :   -2.2714679792

     coulomb  contribution :   0   1429.06073906  1     -0.00014446
                               2     -0.00000223  3      0.00000116
                               4      0.00030314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06089668

     ex.-cor. contribution :   0   -130.42130601  1     -0.00000714
                               2     -0.00000060  3     -0.00000001
                               4      0.00250977
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880400

     eff. pot. contribution     :  -2704.49740673
     total double counting contribution                 :  -1405.85531404

   Total contribution of atom  9 = -3309.40106997
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom 10 = -3309.40107928
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom 11 = -3309.40107928
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020267 p =  -430.72408469

       valence  contribution :  s =    -0.26029508 p =    -0.17402941
                                d =    -1.83896768
                                ns      0.00182000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575952
                                   band energy per atom :   -2.2714721667

     coulomb  contribution :   0   1429.06087081  1     -0.00014468
                               2     -0.00000221  3      0.00000120
                               4      0.00030319
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06102831

     ex.-cor. contribution :   0   -130.42131125  1     -0.00000716
                               2     -0.00000060  3     -0.00000000
                               4      0.00250998
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880903

     eff. pot. contribution     :  -2704.49753904
     total double counting contribution                 :  -1405.85531976

   Total contribution of atom 12 = -3309.40107928
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.55020287 p =  -430.72408508

       valence  contribution :  s =    -0.26029254 p =    -0.17402876
                                d =    -1.83896648
                                ns      0.00181980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.54575593
                                   band energy per atom :   -2.2714679792

     coulomb  contribution :   0   1429.06073906  1     -0.00014446
                               2     -0.00000223  3      0.00000116
                               4      0.00030314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.06089668

     ex.-cor. contribution :   0   -130.42130601  1     -0.00000714
                               2     -0.00000060  3     -0.00000001
                               4      0.00250977
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41880400

     eff. pot. contribution     :  -2704.49740673
     total double counting contribution                 :  -1405.85531404

   Total contribution of atom 13 = -3309.40106997
                                   sum of band energies :  -29.5858997812
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.23250233
                                eV  :  -585351.89098021
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:23:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:11:23:  >>>>>>>>>>>>>>>>>>>>>  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   1058.2922331584857     
 Born           1   3.0336233321542831E-002
 Born           2   5.0030696720349227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1101590839003892     
 Born           1   3.2025475201553168E-002
 Born           2   6.1308862111370549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4880836172853495     
 Born           1   3.1796450255740356E-002
 Born           2   5.9456927497692779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881107438689629     
 Born           1   3.1796450255739322E-002
 Born           2   5.9456927496991964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9761161502272788     
 Born           1   3.1796450255730885E-002
 Born           2   5.9456927497323249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881105210932382     
 Born           1   3.2025475201555492E-002
 Born           2   6.1308862115549498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9761721669110304     
 Born           1   3.1796450255732661E-002
 Born           2   5.9456927495920312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9761716043450606     
 Born           1   3.1796450255734882E-002
 Born           2   5.9456927498285268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9761713815693289     
 Born           1   3.2025475201558976E-002
 Born           2   6.1308862111078547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4880836172853189     
 Born           1   3.1796450255730441E-002
 Born           2   5.9456927505017134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9761161502272633     
 Born           1   3.1796450255731586E-002
 Born           2   5.9456927496429846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881107438689720     
 Born           1   3.1796450255735027E-002
 Born           2   5.9456927495624596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881105210932377     
 Born           1   3.2025475201546506E-002
 Born           2   6.1308862121764945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.7245019868433     
 Born           1   3.0336233321542831E-002
 Born           2   5.0030696720349227E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.5090847775059117     
 Born           1   3.2025475201553168E-002
 Born           2   6.1308862111370549E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4880836172853495     
 Born           1   3.1796450255740356E-002
 Born           2   5.9456927497692779E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4881107438689629     
 Born           1   3.1796450255739322E-002
 Born           2   5.9456927496991964E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9761161502272788     
 Born           1   3.1796450255730885E-002
 Born           2   5.9456927497323249E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4881105210932382     
 Born           1   3.2025475201555492E-002
 Born           2   6.1308862115549498E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9761721669110304     
 Born           1   3.1796450255732661E-002
 Born           2   5.9456927495920312E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9761716043450606     
 Born           1   3.1796450255734882E-002
 Born           2   5.9456927498285268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9761713815693289     
 Born           1   3.2025475201558976E-002
 Born           2   6.1308862111078547E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4880836172853189     
 Born           1   3.1796450255730441E-002
 Born           2   5.9456927505017134E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9761161502272633     
 Born           1   3.1796450255731586E-002
 Born           2   5.9456927496429846E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4881107438689720     
 Born           1   3.1796450255735027E-002
 Born           2   5.9456927495624596E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4881105210932377     
 Born           1   3.2025475201546506E-002
 Born           2   6.1308862121764945E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   67.062079321821798     
 Born           1   3.0171720630095718E-002
 Born           2   4.9544334202333287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0604391953151957     
 Born           1   3.1844006509417683E-002
 Born           2   6.0673619275018208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850578478721976     
 Born           1   3.1618180259977542E-002
 Born           2   5.8846751743586195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850849188879278     
 Born           1   3.1618180259980588E-002
 Born           2   5.8846751747449038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9700647461613565     
 Born           1   3.1618180259977230E-002
 Born           2   5.8846751743880495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850846960241753     
 Born           1   3.1844006509415303E-002
 Born           2   6.0673619272662819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9701206471890034     
 Born           1   3.1618180259967925E-002
 Born           2   5.8846751746941042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9701200866549962     
 Born           1   3.1618180259962318E-002
 Born           2   5.8846751745048208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9701198637908779     
 Born           1   3.1844006509417634E-002
 Born           2   6.0673619272645689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850578478721670     
 Born           1   3.1618180259964053E-002
 Born           2   5.8846751748620885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9700647461613441     
 Born           1   3.1618180259978701E-002
 Born           2   5.8846751745915224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850849188879349     
 Born           1   3.1618180259968640E-002
 Born           2   5.8846751747873944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850846960241748     
 Born           1   3.1844006509418411E-002
 Born           2   6.0673619274279087E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1104.7338230176281     
 Born           1   3.0171720630095718E-002
 Born           2   4.9544334202333287E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4556015671038955     
 Born           1   3.1844006509417683E-002
 Born           2   6.0673619275018208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4850578478721976     
 Born           1   3.1618180259977542E-002
 Born           2   5.8846751743586195E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4850849188879278     
 Born           1   3.1618180259980588E-002
 Born           2   5.8846751747449038E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9700647461613565     
 Born           1   3.1618180259977230E-002
 Born           2   5.8846751743880495E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4850846960241753     
 Born           1   3.1844006509415303E-002
 Born           2   6.0673619272662819E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9701206471890034     
 Born           1   3.1618180259967925E-002
 Born           2   5.8846751746941042E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9701200866549962     
 Born           1   3.1618180259962318E-002
 Born           2   5.8846751745048208E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9701198637908779     
 Born           1   3.1844006509417634E-002
 Born           2   6.0673619272645689E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4850578478721670     
 Born           1   3.1618180259964053E-002
 Born           2   5.8846751748620885E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9700647461613441     
 Born           1   3.1618180259978701E-002
 Born           2   5.8846751745915224E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4850849188879349     
 Born           1   3.1618180259968640E-002
 Born           2   5.8846751747873944E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4850846960241748     
 Born           1   3.1844006509418411E-002
 Born           2   6.0673619274279087E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.708134683294418     
 Born           1   2.9872596572685955E-002
 Born           2   4.8766090109189520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9573765954266547     
 Born           1   3.1510376380008837E-002
 Born           2   5.9604212061962643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790160946548545     
 Born           1   3.1291166707424371E-002
 Born           2   5.7827548358820727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790430546106903     
 Born           1   3.1291166707426439E-002
 Born           2   5.7827548358820280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9579814885106215     
 Born           1   3.1291166707425551E-002
 Born           2   5.7827548358831711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790428312299257     
 Born           1   3.1510376380007817E-002
 Born           2   5.9604212056304374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9580371581346943     
 Born           1   3.1291166707422220E-002
 Born           2   5.7827548361794931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9580366018643867     
 Born           1   3.1291166707424059E-002
 Born           2   5.7827548357054006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9580363784824284     
 Born           1   3.1510376380008448E-002
 Born           2   5.9604212060851146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790160946548248     
 Born           1   3.1291166707430991E-002
 Born           2   5.7827548350731244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9579814885106082     
 Born           1   3.1291166707428687E-002
 Born           2   5.7827548357649931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790430546106974     
 Born           1   3.1291166707425655E-002
 Born           2   5.7827548357230988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4790428312299255     
 Born           1   3.1510376380012604E-002
 Born           2   5.9604212057060483E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.3025854372609     
 Born           1   2.9872596572685955E-002
 Born           2   4.8766090109189520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3448362484810530     
 Born           1   3.1510376380008837E-002
 Born           2   5.9604212061962643E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4790160946548545     
 Born           1   3.1291166707424371E-002
 Born           2   5.7827548358820727E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4790430546106903     
 Born           1   3.1291166707426439E-002
 Born           2   5.7827548358820280E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9579814885106215     
 Born           1   3.1291166707425551E-002
 Born           2   5.7827548358831711E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4790428312299257     
 Born           1   3.1510376380007817E-002
 Born           2   5.9604212056304374E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9580371581346943     
 Born           1   3.1291166707422220E-002
 Born           2   5.7827548361794931E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9580366018643867     
 Born           1   3.1291166707424059E-002
 Born           2   5.7827548357054006E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9580363784824284     
 Born           1   3.1510376380008448E-002
 Born           2   5.9604212060851146E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4790160946548248     
 Born           1   3.1291166707430991E-002
 Born           2   5.7827548350731244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9579814885106082     
 Born           1   3.1291166707428687E-002
 Born           2   5.7827548357649931E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4790430546106974     
 Born           1   3.1291166707425655E-002
 Born           2   5.7827548357230988E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4790428312299255     
 Born           1   3.1510376380012604E-002
 Born           2   5.9604212057060483E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   19.144565710433977     
 Born           1   2.9756023792256850E-002
 Born           2   4.8486823470927382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224174029392200     
 Born           1   3.1381287721079051E-002
 Born           2   5.9222850695083681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758614561495249     
 Born           1   3.1164427016904646E-002
 Born           2   5.7463739781389795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758883577084965     
 Born           1   3.1164427016919058E-002
 Born           2   5.7463739770987830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9516722822610060     
 Born           1   3.1164427016910103E-002
 Born           2   5.7463739775160362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758881366561980     
 Born           1   3.1381287721076179E-002
 Born           2   5.9222850700373077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9517278330863808     
 Born           1   3.1164427016926247E-002
 Born           2   5.7463739770398898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9517272762578353     
 Born           1   3.1164427016908317E-002
 Born           2   5.7463739767407266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9517270552040151     
 Born           1   3.1381287721074277E-002
 Born           2   5.9222850695651498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758614561494936     
 Born           1   3.1164427016908237E-002
 Born           2   5.7463739772128770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9516722822609940     
 Born           1   3.1164427016925695E-002
 Born           2   5.7463739770667611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758883577085038     
 Born           1   3.1164427016921858E-002
 Born           2   5.7463739771146408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4758881366561978     
 Born           1   3.1381287721086379E-002
 Born           2   5.9222850690726049E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1092.5291996866524     
 Born           1   2.9756023792256850E-002
 Born           2   4.8486823470927382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3069561586188900     
 Born           1   3.1381287721079051E-002
 Born           2   5.9222850695083681E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4758614561495249     
 Born           1   3.1164427016904646E-002
 Born           2   5.7463739781389795E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4758883577084965     
 Born           1   3.1164427016919058E-002
 Born           2   5.7463739770987830E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9516722822610060     
 Born           1   3.1164427016910103E-002
 Born           2   5.7463739775160362E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4758881366561980     
 Born           1   3.1381287721076179E-002
 Born           2   5.9222850700373077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9517278330863808     
 Born           1   3.1164427016926247E-002
 Born           2   5.7463739770398898E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9517272762578353     
 Born           1   3.1164427016908317E-002
 Born           2   5.7463739767407266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9517270552040151     
 Born           1   3.1381287721074277E-002
 Born           2   5.9222850695651498E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4758614561494936     
 Born           1   3.1164427016908237E-002
 Born           2   5.7463739772128770E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9516722822609940     
 Born           1   3.1164427016925695E-002
 Born           2   5.7463739770667611E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4758883577085038     
 Born           1   3.1164427016921858E-002
 Born           2   5.7463739771146408E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4758881366561978     
 Born           1   3.1381287721086379E-002
 Born           2   5.9222850690726049E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   1.8650552850123536     
 Born           1   2.9716309429815978E-002
 Born           2   4.8448810222911957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9337318289759171     
 Born           1   3.1343046868628058E-002
 Born           2   5.9206823368726256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714624968426293     
 Born           1   3.1125711394745792E-002
 Born           2   5.7443358787672023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714893159791831     
 Born           1   3.1125711394743436E-002
 Born           2   5.7443358785926091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9428742963881196     
 Born           1   3.1125711394740092E-002
 Born           2   5.7443358789205857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714891061247835     
 Born           1   3.1343046868630937E-002
 Born           2   5.9206823369877136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9429296882825029     
 Born           1   3.1125711394745854E-002
 Born           2   5.7443358783527463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9429291221715266     
 Born           1   3.1125711394741244E-002
 Born           2   5.7443358790324259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9429289123156051     
 Born           1   3.1343046868627121E-002
 Born           2   5.9206823362921512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714624968425973     
 Born           1   3.1125711394740341E-002
 Born           2   5.7443358785343373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9428742963881027     
 Born           1   3.1125711394744585E-002
 Born           2   5.7443358788875595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714893159791906     
 Born           1   3.1125711394742489E-002
 Born           2   5.7443358793352917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714891061247837     
 Born           1   3.1343046868636169E-002
 Born           2   5.9206823366975703E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.7359788550862     
 Born           1   2.9716309429815978E-002
 Born           2   4.8448810222911957E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3176441475841392     
 Born           1   3.1343046868628058E-002
 Born           2   5.9206823368726256E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4714624968426293     
 Born           1   3.1125711394745792E-002
 Born           2   5.7443358787672023E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4714893159791831     
 Born           1   3.1125711394743436E-002
 Born           2   5.7443358785926091E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9428742963881196     
 Born           1   3.1125711394740092E-002
 Born           2   5.7443358789205857E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4714891061247835     
 Born           1   3.1343046868630937E-002
 Born           2   5.9206823369877136E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9429296882825029     
 Born           1   3.1125711394745854E-002
 Born           2   5.7443358783527463E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9429291221715266     
 Born           1   3.1125711394741244E-002
 Born           2   5.7443358790324259E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9429289123156051     
 Born           1   3.1343046868627121E-002
 Born           2   5.9206823362921512E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4714624968425973     
 Born           1   3.1125711394740341E-002
 Born           2   5.7443358785343373E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9428742963881027     
 Born           1   3.1125711394744585E-002
 Born           2   5.7443358788875595E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4714893159791906     
 Born           1   3.1125711394742489E-002
 Born           2   5.7443358793352917E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4714891061247837     
 Born           1   3.1343046868636169E-002
 Born           2   5.9206823366975703E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   4.7239133005041616     
 Born           1   2.9646207619920945E-002
 Born           2   4.8382680448910229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9543900480314154     
 Born           1   3.1275682319204801E-002
 Born           2   5.9180912067075076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636396057461187     
 Born           1   3.1057479573037283E-002
 Born           2   5.7409499163735667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636662783227246     
 Born           1   3.1057479573043036E-002
 Born           2   5.7409499167035538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272283956357255     
 Born           1   3.1057479573037609E-002
 Born           2   5.7409499169912306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636660883387211     
 Born           1   3.1275682319207548E-002
 Born           2   5.9180912065101306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272835048832460     
 Born           1   3.1057479573041488E-002
 Born           2   5.7409499161207789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272829223085832     
 Born           1   3.1057479573042071E-002
 Born           2   5.7409499165805531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272827323230675     
 Born           1   3.1275682319216493E-002
 Born           2   5.9180912059376665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636396057460881     
 Born           1   3.1057479573040173E-002
 Born           2   5.7409499172318347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272283956357104     
 Born           1   3.1057479573038602E-002
 Born           2   5.7409499166376926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636662783227330     
 Born           1   3.1057479573039046E-002
 Born           2   5.7409499171723235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4636660883387205     
 Born           1   3.1275682319207826E-002
 Born           2   5.9180912062456192E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1084.7845269285383     
 Born           1   2.9646207619920945E-002
 Born           2   4.8382680448910229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3371769490887440     
 Born           1   3.1275682319204801E-002
 Born           2   5.9180912067075076E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4636396057461187     
 Born           1   3.1057479573037283E-002
 Born           2   5.7409499163735667E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4636662783227246     
 Born           1   3.1057479573043036E-002
 Born           2   5.7409499167035538E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9272283956357255     
 Born           1   3.1057479573037609E-002
 Born           2   5.7409499169912306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4636660883387211     
 Born           1   3.1275682319207548E-002
 Born           2   5.9180912065101306E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9272835048832460     
 Born           1   3.1057479573041488E-002
 Born           2   5.7409499161207789E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9272829223085832     
 Born           1   3.1057479573042071E-002
 Born           2   5.7409499165805531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9272827323230675     
 Born           1   3.1275682319216493E-002
 Born           2   5.9180912059376665E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4636396057460881     
 Born           1   3.1057479573040173E-002
 Born           2   5.7409499172318347E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9272283956357104     
 Born           1   3.1057479573038602E-002
 Born           2   5.7409499166376926E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4636662783227330     
 Born           1   3.1057479573039046E-002
 Born           2   5.7409499171723235E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4636660883387205     
 Born           1   3.1275682319207826E-002
 Born           2   5.9180912062456192E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   7.6621844582056315     
 Born           1   2.9547985950177262E-002
 Born           2   4.8292260029812377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9849218314733368     
 Born           1   3.1181610458050422E-002
 Born           2   5.9150098787460892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525442996513580     
 Born           1   3.0962125120935258E-002
 Born           2   5.7366941023886451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525707643950134     
 Born           1   3.0962125120934686E-002
 Born           2   5.7366941020269709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9050376175772477     
 Born           1   3.0962125120934651E-002
 Born           2   5.7366941022722628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525706024995093     
 Born           1   3.1181610458044445E-002
 Born           2   5.9150098788161328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9050923259180652     
 Born           1   3.0962125120934714E-002
 Born           2   5.7366941013886007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9050917200873503     
 Born           1   3.0962125120935265E-002
 Born           2   5.7366941021713412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9050915581903407     
 Born           1   3.1181610458045149E-002
 Born           2   5.9150098780276020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525442996513271     
 Born           1   3.0962125120934665E-002
 Born           2   5.7366941022287876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9050376175772321     
 Born           1   3.0962125120937031E-002
 Born           2   5.7366941017016357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525707643950208     
 Born           1   3.0962125120933486E-002
 Born           2   5.7366941026274291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4525706024995093     
 Born           1   3.1181610458035965E-002
 Born           2   5.9150098779586325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1077.7979413060418     
 Born           1   2.9547985950177262E-002
 Born           2   4.8292260029812377E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.3660856317303063     
 Born           1   3.1181610458050422E-002
 Born           2   5.9150098787460892E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4525442996513580     
 Born           1   3.0962125120935258E-002
 Born           2   5.7366941023886451E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4525707643950134     
 Born           1   3.0962125120934686E-002
 Born           2   5.7366941020269709E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9050376175772477     
 Born           1   3.0962125120934651E-002
 Born           2   5.7366941022722628E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4525706024995093     
 Born           1   3.1181610458044445E-002
 Born           2   5.9150098788161328E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9050923259180652     
 Born           1   3.0962125120934714E-002
 Born           2   5.7366941013886007E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9050917200873503     
 Born           1   3.0962125120935265E-002
 Born           2   5.7366941021713412E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9050915581903407     
 Born           1   3.1181610458045149E-002
 Born           2   5.9150098780276020E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4525442996513271     
 Born           1   3.0962125120934665E-002
 Born           2   5.7366941022287876E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9050376175772321     
 Born           1   3.0962125120937031E-002
 Born           2   5.7366941017016357E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4525707643950208     
 Born           1   3.0962125120933486E-002
 Born           2   5.7366941026274291E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4525706024995093     
 Born           1   3.1181610458035965E-002
 Born           2   5.9150098779586325E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   10.425041270945643     
 Born           1   2.9424884048509060E-002
 Born           2   4.8183028290747284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0261000161405538     
 Born           1   3.1064285773805444E-002
 Born           2   5.9121541669434287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4383911768329438     
 Born           1   3.0843069536728353E-002
 Born           2   5.7322548635712345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4384173765247423     
 Born           1   3.0843069536729929E-002
 Born           2   5.7322548637745475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767311642005162     
 Born           1   3.0843069536724457E-002
 Born           2   5.7322548634025896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4384172503020241     
 Born           1   3.1064285773802491E-002
 Born           2   5.9121541679643494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767853611062746     
 Born           1   3.0843069536732094E-002
 Born           2   5.7322548635225518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767847257680104     
 Born           1   3.0843069536729772E-002
 Born           2   5.7322548641886829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767845995437948     
 Born           1   3.1064285773823693E-002
 Born           2   5.9121541669725382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4383911768329141     
 Born           1   3.0843069536729238E-002
 Born           2   5.7322548642150141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767311642005016     
 Born           1   3.0843069536730515E-002
 Born           2   5.7322548633212568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4384173765247512     
 Born           1   3.0843069536726549E-002
 Born           2   5.7322548637680911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4384172503020238     
 Born           1   3.1064285773807203E-002
 Born           2   5.9121541669133787E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1068.9507079423347     
 Born           1   2.9424884048509060E-002
 Born           2   4.8183028290747284E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4051424669582686     
 Born           1   3.1064285773805444E-002
 Born           2   5.9121541669434287E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4383911768329438     
 Born           1   3.0843069536728353E-002
 Born           2   5.7322548635712345E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4384173765247423     
 Born           1   3.0843069536729929E-002
 Born           2   5.7322548637745475E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8767311642005162     
 Born           1   3.0843069536724457E-002
 Born           2   5.7322548634025896E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4384172503020241     
 Born           1   3.1064285773802491E-002
 Born           2   5.9121541679643494E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8767853611062746     
 Born           1   3.0843069536732094E-002
 Born           2   5.7322548635225518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8767847257680104     
 Born           1   3.0843069536729772E-002
 Born           2   5.7322548641886829E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8767845995437948     
 Born           1   3.1064285773823693E-002
 Born           2   5.9121541669725382E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4383911768329141     
 Born           1   3.0843069536729238E-002
 Born           2   5.7322548642150141E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8767311642005016     
 Born           1   3.0843069536730515E-002
 Born           2   5.7322548633212568E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4384173765247512     
 Born           1   3.0843069536726549E-002
 Born           2   5.7322548637680911E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4384172503020238     
 Born           1   3.1064285773807203E-002
 Born           2   5.9121541669133787E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.938728380505966     
 Born           1   2.9281037360339705E-002
 Born           2   4.8062028223997089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0789557245425381     
 Born           1   3.0928125807069419E-002
 Born           2   5.9104513288060671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214492673189978     
 Born           1   3.0704686791265572E-002
 Born           2   5.7285203167054311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214751498182396     
 Born           1   3.0704686791264549E-002
 Born           2   5.7285203170166086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8428471020856518     
 Born           1   3.0704686791264989E-002
 Born           2   5.7285203162815270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214750660716318     
 Born           1   3.0928125807067813E-002
 Born           2   5.9104513285380008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8429006867261259     
 Born           1   3.0704686791256826E-002
 Born           2   5.7285203167373351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8429000162929907     
 Born           1   3.0704686791262162E-002
 Born           2   5.7285203154917928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8428999325449014     
 Born           1   3.0928125807074054E-002
 Born           2   5.9104513286953626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214492673189678     
 Born           1   3.0704686791265250E-002
 Born           2   5.7285203160875104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8428471020856372     
 Born           1   3.0704686791259771E-002
 Born           2   5.7285203170939936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214751498182485     
 Born           1   3.0704686791265392E-002
 Born           2   5.7285203168453074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4214750660716318     
 Born           1   3.0928125807069853E-002
 Born           2   5.9104513286856190E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1058.4627321765513     
 Born           1   2.9281037360339705E-002
 Born           2   4.8062028223997089E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.4553725135622306     
 Born           1   3.0928125807069419E-002
 Born           2   5.9104513288060671E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4214492673189978     
 Born           1   3.0704686791265572E-002
 Born           2   5.7285203167054311E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4214751498182396     
 Born           1   3.0704686791264549E-002
 Born           2   5.7285203170166086E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8428471020856518     
 Born           1   3.0704686791264989E-002
 Born           2   5.7285203162815270E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4214750660716318     
 Born           1   3.0928125807067813E-002
 Born           2   5.9104513285380008E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8429006867261259     
 Born           1   3.0704686791256826E-002
 Born           2   5.7285203167373351E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8429000162929907     
 Born           1   3.0704686791262162E-002
 Born           2   5.7285203154917928E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8428999325449014     
 Born           1   3.0928125807074054E-002
 Born           2   5.9104513286953626E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4214492673189678     
 Born           1   3.0704686791265250E-002
 Born           2   5.7285203160875104E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8428471020856372     
 Born           1   3.0704686791259771E-002
 Born           2   5.7285203170939936E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4214751498182485     
 Born           1   3.0704686791265392E-002
 Born           2   5.7285203168453074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4214750660716318     
 Born           1   3.0928125807069853E-002
 Born           2   5.9104513286856190E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   15.158771364349722     
 Born           1   2.9121388975963034E-002
 Born           2   4.7937755078232753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1447874300159482     
 Born           1   3.0778423839930957E-002
 Born           2   5.9110315189419508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020321781897895     
 Born           1   3.0552215765714742E-002
 Born           2   5.7265711725453815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020576972700773     
 Born           1   3.0552215765719370E-002
 Born           2   5.7265711719083470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040126526376077     
 Born           1   3.0552215765714871E-002
 Born           2   5.7265711723802603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020576619095453     
 Born           1   3.0778423839930260E-002
 Born           2   5.9110315184164570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040655354943103     
 Born           1   3.0552215765712327E-002
 Born           2   5.7265711730190837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040648251359492     
 Born           1   3.0552215765710725E-002
 Born           2   5.7265711732250218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040647897739537     
 Born           1   3.0778423839928081E-002
 Born           2   5.9110315187939497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020321781897618     
 Born           1   3.0552215765714739E-002
 Born           2   5.7265711727523381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040126526375935     
 Born           1   3.0552215765716515E-002
 Born           2   5.7265711731062868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020576972700856     
 Born           1   3.0552215765712206E-002
 Born           2   5.7265711724414709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4020576619095455     
 Born           1   3.0778423839928945E-002
 Born           2   5.9110315185052531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1046.5927877561569     
 Born           1   2.9121388975963034E-002
 Born           2   4.7937755078232753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.5180574372352811     
 Born           1   3.0778423839930957E-002
 Born           2   5.9110315189419508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4020321781897895     
 Born           1   3.0552215765714742E-002
 Born           2   5.7265711725453815E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4020576972700773     
 Born           1   3.0552215765719370E-002
 Born           2   5.7265711719083470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8040126526376077     
 Born           1   3.0552215765714871E-002
 Born           2   5.7265711723802603E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4020576619095453     
 Born           1   3.0778423839930260E-002
 Born           2   5.9110315184164570E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8040655354943103     
 Born           1   3.0552215765712327E-002
 Born           2   5.7265711730190837E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8040648251359492     
 Born           1   3.0552215765710725E-002
 Born           2   5.7265711732250218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8040647897739537     
 Born           1   3.0778423839928081E-002
 Born           2   5.9110315187939497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4020321781897618     
 Born           1   3.0552215765714739E-002
 Born           2   5.7265711727523381E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8040126526375935     
 Born           1   3.0552215765716515E-002
 Born           2   5.7265711731062868E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4020576972700856     
 Born           1   3.0552215765712206E-002
 Born           2   5.7265711724414709E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4020576619095455     
 Born           1   3.0778423839928945E-002
 Born           2   5.9110315185052531E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   17.059176392419324     
 Born           1   2.8951572993097769E-002
 Born           2   4.7820000648550894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2251572708539920     
 Born           1   3.0621232970953590E-002
 Born           2   5.9152148030211351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3945209527237543     
 Born           1   3.0391644235160043E-002
 Born           2   5.7276671868537874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3805105489854166     
 Born           1   3.0391644235162187E-002
 Born           2   5.7276671868836796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7896963863634752     
 Born           1   3.0391644235154901E-002
 Born           2   5.7276671880900537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3951754336495177     
 Born           1   3.0621232970951619E-002
 Born           2   5.9152148033155550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7609709747208053     
 Born           1   3.0391644235152528E-002
 Born           2   5.7276671873202329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7896963863634641     
 Born           1   3.0391644235159790E-002
 Born           2   5.7276671876606148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7609702383905765     
 Born           1   3.0621232970953538E-002
 Born           2   5.9152148034992934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3945209527237237     
 Born           1   3.0391644235158156E-002
 Born           2   5.7276671878971619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7896963863634694     
 Born           1   3.0391644235156123E-002
 Born           2   5.7276671875568898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3805105489854246     
 Born           1   3.0391644235148535E-002
 Born           2   5.7276671881490363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3951754336494950     
 Born           1   3.0621232970954735E-002
 Born           2   5.9152148032571673E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1033.6306746260439     
 Born           1   2.8951572993097769E-002
 Born           2   4.7820000648550894E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.5947240499503890     
 Born           1   3.0621232970953590E-002
 Born           2   5.9152148030211351E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3945209527237543     
 Born           1   3.0391644235160043E-002
 Born           2   5.7276671868537874E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3805105489854166     
 Born           1   3.0391644235162187E-002
 Born           2   5.7276671868836796E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7896963863634752     
 Born           1   3.0391644235154901E-002
 Born           2   5.7276671880900537E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3951754336495177     
 Born           1   3.0621232970951619E-002
 Born           2   5.9152148033155550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7609709747208053     
 Born           1   3.0391644235152528E-002
 Born           2   5.7276671873202329E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7896963863634641     
 Born           1   3.0391644235159790E-002
 Born           2   5.7276671876606148E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7609702383905765     
 Born           1   3.0621232970953538E-002
 Born           2   5.9152148034992934E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3945209527237237     
 Born           1   3.0391644235158156E-002
 Born           2   5.7276671878971619E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7896963863634694     
 Born           1   3.0391644235156123E-002
 Born           2   5.7276671875568898E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3805105489854246     
 Born           1   3.0391644235148535E-002
 Born           2   5.7276671881490363E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3951754336494950     
 Born           1   3.0621232970954735E-002
 Born           2   5.9152148032571673E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   18.633074588585991     
 Born           1   2.8777756832372683E-002
 Born           2   4.7719627378970384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3218561529568702     
 Born           1   3.0463208583117976E-002
 Born           2   5.9244905499551212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4007624154362643     
 Born           1   3.0229551622581334E-002
 Born           2   5.7332261381167272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3571946731850217     
 Born           1   3.0229551622593200E-002
 Born           2   5.7332261369948856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8021837097517945     
 Born           1   3.0229551622590681E-002
 Born           2   5.7332261374391890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4014212943279369     
 Born           1   3.0463208583124773E-002
 Born           2   5.9244905484571482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7143389481764570     
 Born           1   3.0229551622585768E-002
 Born           2   5.7332261373793817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8021837097517830     
 Born           1   3.0229551622591219E-002
 Born           2   5.7332261374750239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7143382220089491     
 Born           1   3.0463208583115037E-002
 Born           2   5.9244905494932504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4007624154362337     
 Born           1   3.0229551622591007E-002
 Born           2   5.7332261376983045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8021837097517874     
 Born           1   3.0229551622594122E-002
 Born           2   5.7332261373398781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3571946731850291     
 Born           1   3.0229551622586240E-002
 Born           2   5.7332261373188181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4014212943279154     
 Born           1   3.0463208583126549E-002
 Born           2   5.9244905485532709E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1019.8878942807146     
 Born           1   2.8777756832372683E-002
 Born           2   4.7719627378970384E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.6870979552778183     
 Born           1   3.0463208583117976E-002
 Born           2   5.9244905499551212E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4007624154362643     
 Born           1   3.0229551622581334E-002
 Born           2   5.7332261381167272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3571946731850217     
 Born           1   3.0229551622593200E-002
 Born           2   5.7332261369948856E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8021837097517945     
 Born           1   3.0229551622590681E-002
 Born           2   5.7332261374391890E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4014212943279369     
 Born           1   3.0463208583124773E-002
 Born           2   5.9244905484571482E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7143389481764570     
 Born           1   3.0229551622585768E-002
 Born           2   5.7332261373793817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8021837097517830     
 Born           1   3.0229551622591219E-002
 Born           2   5.7332261374750239E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7143382220089491     
 Born           1   3.0463208583115037E-002
 Born           2   5.9244905494932504E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4007624154362337     
 Born           1   3.0229551622591007E-002
 Born           2   5.7332261376983045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8021837097517874     
 Born           1   3.0229551622594122E-002
 Born           2   5.7332261373398781E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3571946731850291     
 Born           1   3.0229551622586240E-002
 Born           2   5.7332261373188181E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4014212943279154     
 Born           1   3.0463208583126549E-002
 Born           2   5.9244905485532709E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.896329469370240     
 Born           1   2.8606421120389188E-002
 Born           2   4.7648230258736227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4368020891645408     
 Born           1   3.0311387012690656E-002
 Born           2   5.9404835181242248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4092155607501970     
 Born           1   3.0072888729202819E-002
 Born           2   5.7447899309622472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3324644709520952     
 Born           1   3.0072888729190256E-002
 Born           2   5.7447899311661368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8190956661094990     
 Born           1   3.0072888729195522E-002
 Born           2   5.7447899313274817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4098801053751007     
 Born           1   3.0311387012684123E-002
 Born           2   5.9404835177653932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6648782657275922     
 Born           1   3.0072888729192119E-002
 Born           2   5.7447899313600647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8190956661094848     
 Born           1   3.0072888729199582E-002
 Born           2   5.7447899308125961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6648775503432054     
 Born           1   3.0311387012685487E-002
 Born           2   5.9404835173063542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4092155607501673     
 Born           1   3.0072888729199526E-002
 Born           2   5.7447899308013028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8190956661094924     
 Born           1   3.0072888729186825E-002
 Born           2   5.7447899310762348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3324644709521034     
 Born           1   3.0072888729191234E-002
 Born           2   5.7447899312965840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4098801053750782     
 Born           1   3.0311387012687711E-002
 Born           2   5.9404835179339060E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1005.6864077676657     
 Born           1   2.8606421120389188E-002
 Born           2   4.7648230258736227E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.7969851327562330     
 Born           1   3.0311387012690656E-002
 Born           2   5.9404835181242248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4092155607501970     
 Born           1   3.0072888729202819E-002
 Born           2   5.7447899309622472E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3324644709520952     
 Born           1   3.0072888729190256E-002
 Born           2   5.7447899311661368E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8190956661094990     
 Born           1   3.0072888729195522E-002
 Born           2   5.7447899313274817E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4098801053751007     
 Born           1   3.0311387012684123E-002
 Born           2   5.9404835177653932E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6648782657275922     
 Born           1   3.0072888729192119E-002
 Born           2   5.7447899313600647E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8190956661094848     
 Born           1   3.0072888729199582E-002
 Born           2   5.7447899308125961E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6648775503432054     
 Born           1   3.0311387012685487E-002
 Born           2   5.9404835173063542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4092155607501673     
 Born           1   3.0072888729199526E-002
 Born           2   5.7447899308013028E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8190956661094924     
 Born           1   3.0072888729186825E-002
 Born           2   5.7447899310762348E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3324644709521034     
 Born           1   3.0072888729191234E-002
 Born           2   5.7447899312965840E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4098801053750782     
 Born           1   3.0311387012687711E-002
 Born           2   5.9404835179339060E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.893108674533924     
 Born           1   2.8444040794005622E-002
 Born           2   4.7617612212551997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5718065128428234     
 Born           1   3.0172862641452181E-002
 Born           2   5.9648970862457901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4203420431910836     
 Born           1   2.9928657339700737E-002
 Born           2   5.7639686859596761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3066374408191033     
 Born           1   2.9928657339688407E-002
 Born           2   5.7639686861948897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413558034753956     
 Born           1   2.9928657339698950E-002
 Born           2   5.7639686856326306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4210137603044979     
 Born           1   3.0172862641452775E-002
 Born           2   5.9648970860636848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6132239331281744     
 Born           1   2.9928657339691696E-002
 Born           2   5.7639686853779000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413558034753841     
 Born           1   2.9928657339696584E-002
 Born           2   5.7639686858370461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6132232290150501     
 Born           1   3.0172862641458999E-002
 Born           2   5.9648970860963511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4203420431910541     
 Born           1   2.9928657339688268E-002
 Born           2   5.7639686859536378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413558034753881     
 Born           1   2.9928657339693115E-002
 Born           2   5.7639686845886225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3066374408191097     
 Born           1   2.9928657339692875E-002
 Born           2   5.7639686858409736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4210137603044750     
 Born           1   3.0172862641454069E-002
 Born           2   5.9648970864578282E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   991.34456507354707     
 Born           1   2.8444040794005622E-002
 Born           2   4.7617612212551997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9260141962132393     
 Born           1   3.0172862641452181E-002
 Born           2   5.9648970862457901E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4203420431910836     
 Born           1   2.9928657339700737E-002
 Born           2   5.7639686859596761E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3066374408191033     
 Born           1   2.9928657339688407E-002
 Born           2   5.7639686861948897E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8413558034753956     
 Born           1   2.9928657339698950E-002
 Born           2   5.7639686856326306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4210137603044979     
 Born           1   3.0172862641452775E-002
 Born           2   5.9648970860636848E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6132239331281744     
 Born           1   2.9928657339691696E-002
 Born           2   5.7639686853779000E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8413558034753841     
 Born           1   2.9928657339696584E-002
 Born           2   5.7639686858370461E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6132232290150501     
 Born           1   3.0172862641458999E-002
 Born           2   5.9648970860963511E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4203420431910541     
 Born           1   2.9928657339688268E-002
 Born           2   5.7639686859536378E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8413558034753881     
 Born           1   2.9928657339693115E-002
 Born           2   5.7639686845886225E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3066374408191097     
 Born           1   2.9928657339692875E-002
 Born           2   5.7639686858409736E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4210137603044750     
 Born           1   3.0172862641454069E-002
 Born           2   5.9648970864578282E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.702736501200814     
 Born           1   2.8296608279002940E-002
 Born           2   4.7638954338692185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7280956848285718     
 Born           1   3.0054301835929737E-002
 Born           2   5.9994175606077939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4346117563458960     
 Born           1   2.9803429248499075E-002
 Born           2   5.7923476698747175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2799514948315118     
 Born           1   2.9803429248498488E-002
 Born           2   5.7923476696695044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8699041562759580     
 Born           1   2.9803429248497892E-002
 Born           2   5.7923476697726107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352923999559033     
 Born           1   3.0054301835925005E-002
 Born           2   5.9994175610871949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5598517855075178     
 Born           1   2.9803429248502596E-002
 Born           2   5.7923476693765483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8699041562759451     
 Born           1   2.9803429248503814E-002
 Born           2   5.7923476694640678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5598510930641054     
 Born           1   3.0054301835924072E-002
 Born           2   5.9994175617334472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4346117563458636     
 Born           1   2.9803429248497187E-002
 Born           2   5.7923476693352530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8699041562759513     
 Born           1   2.9803429248503779E-002
 Born           2   5.7923476702367082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2799514948315189     
 Born           1   2.9803429248496115E-002
 Born           2   5.7923476703586240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352923999558789     
 Born           1   3.0054301835926198E-002
 Born           2   5.9994175610773660E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   977.15856651566389     
 Born           1   2.8296608279002940E-002
 Born           2   4.7638954338692185E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.0751247522669400     
 Born           1   3.0054301835929737E-002
 Born           2   5.9994175606077939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4346117563458960     
 Born           1   2.9803429248499075E-002
 Born           2   5.7923476698747175E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2799514948315118     
 Born           1   2.9803429248498488E-002
 Born           2   5.7923476696695044E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8699041562759580     
 Born           1   2.9803429248497892E-002
 Born           2   5.7923476697726107E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4352923999559033     
 Born           1   3.0054301835925005E-002
 Born           2   5.9994175610871949E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5598517855075178     
 Born           1   2.9803429248502596E-002
 Born           2   5.7923476693765483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8699041562759451     
 Born           1   2.9803429248503814E-002
 Born           2   5.7923476694640678E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5598510930641054     
 Born           1   3.0054301835924072E-002
 Born           2   5.9994175617334472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4346117563458636     
 Born           1   2.9803429248497187E-002
 Born           2   5.7923476693352530E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8699041562759513     
 Born           1   2.9803429248503779E-002
 Born           2   5.7923476702367082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2799514948315189     
 Born           1   2.9803429248496115E-002
 Born           2   5.7923476703586240E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4352923999558789     
 Born           1   3.0054301835926198E-002
 Born           2   5.9994175610773660E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.444699957663811     
 Born           1   2.8168907408326251E-002
 Born           2   4.7721496197654958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9054123434181278     
 Born           1   2.9961198331194677E-002
 Born           2   6.0455542971116307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4524646792357894     
 Born           1   2.9702611108869844E-002
 Born           2   5.8313331952257303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2525057080518112     
 Born           1   2.9702611108870416E-002
 Born           2   5.8313331947378902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9056209200480123     
 Born           1   2.9702611108871124E-002
 Born           2   5.8313331951789430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4531562408453338     
 Born           1   2.9961198331188661E-002
 Born           2   6.0455542982975141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5165184403329066     
 Born           1   2.9702611108866767E-002
 Born           2   5.8313331952480758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9056209200479990     
 Born           1   2.9702611108871114E-002
 Born           2   5.8313331951964508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5163804337645050     
 Born           1   2.9961198331186510E-002
 Born           2   6.0455542969104082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4524646792357578     
 Born           1   2.9702611108870545E-002
 Born           2   5.8313331945515321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9056209200480061     
 Born           1   2.9702611108868394E-002
 Born           2   5.8313331949640080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2525057080518178     
 Born           1   2.9702611108869376E-002
 Born           2   5.8313331952112474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4531562408453094     
 Born           1   2.9961198331191662E-002
 Born           2   6.0455542973404448E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   963.37686084592701     
 Born           1   2.8168907408326251E-002
 Born           2   4.7721496197654958E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2436280469536909     
 Born           1   2.9961198331194677E-002
 Born           2   6.0455542971116307E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4524646792357894     
 Born           1   2.9702611108869844E-002
 Born           2   5.8313331952257303E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2525057080518112     
 Born           1   2.9702611108870416E-002
 Born           2   5.8313331947378902E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9056209200480123     
 Born           1   2.9702611108871124E-002
 Born           2   5.8313331951789430E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4531562408453338     
 Born           1   2.9961198331188661E-002
 Born           2   6.0455542982975141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5165184403329066     
 Born           1   2.9702611108866767E-002
 Born           2   5.8313331952480758E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9056209200479990     
 Born           1   2.9702611108871114E-002
 Born           2   5.8313331951964508E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5163804337645050     
 Born           1   2.9961198331186510E-002
 Born           2   6.0455542969104082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4524646792357578     
 Born           1   2.9702611108870545E-002
 Born           2   5.8313331945515321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9056209200480061     
 Born           1   2.9702611108868394E-002
 Born           2   5.8313331949640080E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2525057080518178     
 Born           1   2.9702611108869376E-002
 Born           2   5.8313331952112474E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4531562408453094     
 Born           1   2.9961198331191662E-002
 Born           2   6.0455542973404448E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.272597281131414     
 Born           1   2.8063407046937095E-002
 Born           2   4.7870456025237321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2927515637615441     
 Born           1   2.9896732240053594E-002
 Born           2   6.1043778194774453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4742458317414164     
 Born           1   2.9629320053443407E-002
 Born           2   5.8819018855412105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2676670112932515     
 Born           1   2.9629320053443958E-002
 Born           2   5.8819018856424404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9491963308038205     
 Born           1   2.9629320053443660E-002
 Born           2   5.8819018852405985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4749504991048437     
 Born           1   2.9896732240048247E-002
 Born           2   6.1043778192329252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5547571030227285     
 Born           1   2.9629320053440999E-002
 Born           2   5.8819018855246337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9491963308038058     
 Born           1   2.9629320053442768E-002
 Born           2   5.8819018852943919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5546169062869533     
 Born           1   2.9896732240044511E-002
 Born           2   6.1043778190942110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4742458317413831     
 Born           1   2.9629320053437398E-002
 Born           2   5.8819018861179891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9491963308038143     
 Born           1   2.9629320053442522E-002
 Born           2   5.8819018854699703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2676670112932522     
 Born           1   2.9629320053455754E-002
 Born           2   5.8819018844731433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4749504991048192     
 Born           1   2.9896732240056196E-002
 Born           2   6.1043778192153219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   950.16389775833204     
 Born           1   2.8063407046937095E-002
 Born           2   4.7870456025237321E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4276407380133689     
 Born           1   2.9896732240053594E-002
 Born           2   6.1043778194774453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4742458317414164     
 Born           1   2.9629320053443407E-002
 Born           2   5.8819018855412105E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2676670112932515     
 Born           1   2.9629320053443958E-002
 Born           2   5.8819018856424404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9491963308038205     
 Born           1   2.9629320053443660E-002
 Born           2   5.8819018852405985E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4749504991048437     
 Born           1   2.9896732240048247E-002
 Born           2   6.1043778192329252E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5547571030227285     
 Born           1   2.9629320053440999E-002
 Born           2   5.8819018855246337E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9491963308038058     
 Born           1   2.9629320053442768E-002
 Born           2   5.8819018852943919E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5546169062869533     
 Born           1   2.9896732240044511E-002
 Born           2   6.1043778190942110E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4742458317413831     
 Born           1   2.9629320053437398E-002
 Born           2   5.8819018861179891E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9491963308038143     
 Born           1   2.9629320053442522E-002
 Born           2   5.8819018854699703E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2676670112932522     
 Born           1   2.9629320053455754E-002
 Born           2   5.8819018844731433E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4749504991048192     
 Born           1   2.9896732240056196E-002
 Born           2   6.1043778192153219E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.339477480999825     
 Born           1   2.7978609244551356E-002
 Born           2   4.8083843017868932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7758239650889180     
 Born           1   2.9860056032650101E-002
 Born           2   6.1761044791829487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5000986002347541     
 Born           1   2.9582697357412511E-002
 Born           2   5.9442053355267671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2904628368531121     
 Born           1   2.9582697357422916E-002
 Born           2   5.9442053348596765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0009172637191992     
 Born           1   2.9582697357420543E-002
 Born           2   5.9442053353833780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5008186635388079     
 Born           1   2.9860056032654819E-002
 Born           2   6.1761044789635929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6001041950660717     
 Born           1   2.9582697357419162E-002
 Born           2   5.9442053349491123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0009172637191854     
 Born           1   2.9582697357413954E-002
 Born           2   5.9442053349746710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5999614088700169     
 Born           1   2.9860056032655805E-002
 Born           2   6.1761044794571217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5000986002347225     
 Born           1   2.9582697357419217E-002
 Born           2   5.9442053346223182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0009172637191930     
 Born           1   2.9582697357419630E-002
 Born           2   5.9442053349725304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2904628368531130     
 Born           1   2.9582697357423988E-002
 Born           2   5.9442053350266843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5008186635387826     
 Born           1   2.9860056032655756E-002
 Born           2   6.1761044780474176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   937.54897059076393     
 Born           1   2.7978609244551356E-002
 Born           2   4.8083843017868932E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7758239650889180     
 Born           1   2.9860056032650101E-002
 Born           2   6.1761044791829487E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5000986002347541     
 Born           1   2.9582697357412511E-002
 Born           2   5.9442053355267671E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2904628368531121     
 Born           1   2.9582697357422916E-002
 Born           2   5.9442053348596765E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0009172637191992     
 Born           1   2.9582697357420543E-002
 Born           2   5.9442053353833780E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5008186635388079     
 Born           1   2.9860056032654819E-002
 Born           2   6.1761044789635929E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6001041950660717     
 Born           1   2.9582697357419162E-002
 Born           2   5.9442053349491123E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0009172637191854     
 Born           1   2.9582697357413954E-002
 Born           2   5.9442053349746710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5999614088700169     
 Born           1   2.9860056032655805E-002
 Born           2   6.1761044794571217E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5000986002347225     
 Born           1   2.9582697357419217E-002
 Born           2   5.9442053346223182E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0009172637191930     
 Born           1   2.9582697357419630E-002
 Born           2   5.9442053349725304E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2904628368531130     
 Born           1   2.9582697357423988E-002
 Born           2   5.9442053350266843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5008186635387826     
 Born           1   2.9860056032655756E-002
 Born           2   6.1761044780474176E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.821635987075503     
 Born           1   2.7906699162138802E-002
 Born           2   4.8347805220160145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3558014981086481     
 Born           1   2.9843834943780252E-002
 Born           2   6.2594695873004474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5297987555549477     
 Born           1   2.9555492380704852E-002
 Born           2   6.0169764195667155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3166273484929634     
 Born           1   2.9555492380706556E-002
 Born           2   6.0169764198418358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603351860135470     
 Born           1   2.9555492380710324E-002
 Born           2   6.0169764194328016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305364305281455     
 Born           1   2.9843834943779707E-002
 Born           2   6.2594695875558718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6521750923013050     
 Born           1   2.9555492380709508E-002
 Born           2   6.0169764195912591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603351860135346     
 Born           1   2.9555492380707045E-002
 Born           2   6.0169764190151141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6520293377135897     
 Born           1   2.9843834943785313E-002
 Born           2   6.2594695874479517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5297987555549140     
 Born           1   2.9555492380702042E-002
 Born           2   6.0169764195960607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603351860135404     
 Born           1   2.9555492380712412E-002
 Born           2   6.0169764193365495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3166273484929634     
 Born           1   2.9555492380700807E-002
 Born           2   6.0169764198791697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305364305281204     
 Born           1   2.9843834943777469E-002
 Born           2   6.2594695880183979E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   925.35624852887088     
 Born           1   2.7906699162138802E-002
 Born           2   4.8347805220160145E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3558014981086481     
 Born           1   2.9843834943780252E-002
 Born           2   6.2594695873004474E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5297987555549477     
 Born           1   2.9555492380704852E-002
 Born           2   6.0169764195667155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3166273484929634     
 Born           1   2.9555492380706556E-002
 Born           2   6.0169764198418358E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0603351860135470     
 Born           1   2.9555492380710324E-002
 Born           2   6.0169764194328016E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5305364305281455     
 Born           1   2.9843834943779707E-002
 Born           2   6.2594695875558718E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6521750923013050     
 Born           1   2.9555492380709508E-002
 Born           2   6.0169764195912591E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0603351860135346     
 Born           1   2.9555492380707045E-002
 Born           2   6.0169764190151141E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6520293377135897     
 Born           1   2.9843834943785313E-002
 Born           2   6.2594695874479517E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5297987555549140     
 Born           1   2.9555492380702042E-002
 Born           2   6.0169764195960607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0603351860135404     
 Born           1   2.9555492380712412E-002
 Born           2   6.0169764193365495E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3166273484929634     
 Born           1   2.9555492380700807E-002
 Born           2   6.0169764198791697E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5305364305281204     
 Born           1   2.9843834943777469E-002
 Born           2   6.2594695880183979E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.270170513734641     
 Born           1   2.7830501136220751E-002
 Born           2   4.8630402041228861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0429354025495803     
 Born           1   2.9831011907975980E-002
 Born           2   6.3508529408596066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5625158680315534     
 Born           1   2.9530890712872765E-002
 Born           2   6.0967057220938126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3454491532097081     
 Born           1   2.9530890712865292E-002
 Born           2   6.0967057234562475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1257888656177890     
 Born           1   2.9530890712864490E-002
 Born           2   6.0967057233533933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5632729976749515     
 Born           1   2.9831011907978964E-002
 Born           2   6.3508529410794164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7095329972000761     
 Born           1   2.9530890712863037E-002
 Born           2   6.0967057231962829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1257888656177735     
 Born           1   2.9530890712870825E-002
 Born           2   6.0967057231995721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7093839735430918     
 Born           1   2.9831011907997029E-002
 Born           2   6.3508529392739975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5625158680315192     
 Born           1   2.9530890712867533E-002
 Born           2   6.0967057235293634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1257888656177828     
 Born           1   2.9530890712860844E-002
 Born           2   6.0967057232841439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3454491532097084     
 Born           1   2.9530890712863009E-002
 Born           2   6.0967057238790077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5632729976749269     
 Born           1   2.9831011907973298E-002
 Born           2   6.3508529407319567E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   913.11673041326856     
 Born           1   2.7830501136220751E-002
 Born           2   4.8630402041228861E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0429354025495803     
 Born           1   2.9831011907975980E-002
 Born           2   6.3508529408596066E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5625158680315534     
 Born           1   2.9530890712872765E-002
 Born           2   6.0967057220938126E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3454491532097081     
 Born           1   2.9530890712865292E-002
 Born           2   6.0967057234562475E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1257888656177890     
 Born           1   2.9530890712864490E-002
 Born           2   6.0967057233533933E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5632729976749515     
 Born           1   2.9831011907978964E-002
 Born           2   6.3508529410794164E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7095329972000761     
 Born           1   2.9530890712863037E-002
 Born           2   6.0967057231962829E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1257888656177735     
 Born           1   2.9530890712870825E-002
 Born           2   6.0967057231995721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7093839735430918     
 Born           1   2.9831011907997029E-002
 Born           2   6.3508529392739975E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5625158680315192     
 Born           1   2.9530890712867533E-002
 Born           2   6.0967057235293634E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1257888656177828     
 Born           1   2.9530890712860844E-002
 Born           2   6.0967057232841439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3454491532097084     
 Born           1   2.9530890712863009E-002
 Born           2   6.0967057238790077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5632729976749269     
 Born           1   2.9831011907973298E-002
 Born           2   6.3508529407319567E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.644765168880554     
 Born           1   2.7720231490286372E-002
 Born           2   4.8874528107940198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8387520663538863     
 Born           1   2.9791231670799789E-002
 Born           2   6.4432169083517243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5965134605670663     
 Born           1   2.9479018922026496E-002
 Born           2   6.1766487618533216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3754336847039161     
 Born           1   2.9479018922029230E-002
 Born           2   6.1766487614001942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1938045212071344     
 Born           1   2.9479018922029466E-002
 Born           2   6.1766487614419103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5972910607526982     
 Born           1   2.9791231670804080E-002
 Born           2   6.4432169077436523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7691670961575485     
 Born           1   2.9479018922024477E-002
 Born           2   6.1766487613283225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1938045212071198     
 Born           1   2.9479018922029917E-002
 Born           2   6.1766487608684446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7690146678495804     
 Born           1   2.9791231670804098E-002
 Born           2   6.4432169074131007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5965134605670308     
 Born           1   2.9479018922031731E-002
 Born           2   6.1766487615542837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1938045212071264     
 Born           1   2.9479018922028578E-002
 Born           2   6.1766487618687661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3754336847039152     
 Born           1   2.9479018922026732E-002
 Born           2   6.1766487616741464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5972910607526727     
 Born           1   2.9791231670807151E-002
 Born           2   6.4432169074658566E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   899.97923050963175     
 Born           1   2.7720231490286372E-002
 Born           2   4.8874528107940198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8387520663538863     
 Born           1   2.9791231670799789E-002
 Born           2   6.4432169083517243E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5965134605670663     
 Born           1   2.9479018922026496E-002
 Born           2   6.1766487618533216E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3754336847039161     
 Born           1   2.9479018922029230E-002
 Born           2   6.1766487614001942E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1938045212071344     
 Born           1   2.9479018922029466E-002
 Born           2   6.1766487614419103E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5972910607526982     
 Born           1   2.9791231670804080E-002
 Born           2   6.4432169077436523E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7691670961575485     
 Born           1   2.9479018922024477E-002
 Born           2   6.1766487613283225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1938045212071198     
 Born           1   2.9479018922029917E-002
 Born           2   6.1766487608684446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7690146678495804     
 Born           1   2.9791231670804098E-002
 Born           2   6.4432169074131007E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5965134605670308     
 Born           1   2.9479018922031731E-002
 Born           2   6.1766487615542837E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1938045212071264     
 Born           1   2.9479018922028578E-002
 Born           2   6.1766487618687661E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3754336847039152     
 Born           1   2.9479018922026732E-002
 Born           2   6.1766487616741464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5972910607526727     
 Born           1   2.9791231670807151E-002
 Born           2   6.4432169074658566E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.685061723335984     
 Born           1   2.7531579226789747E-002
 Born           2   4.8992658594021991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7274860279253277     
 Born           1   2.9678382760239291E-002
 Born           2   6.5251593500878600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6288638272451201     
 Born           1   2.9354565970845181E-002
 Born           2   6.2459547306572749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4040546211322475     
 Born           1   2.9354565970847995E-002
 Born           2   6.2459547306739960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2585253035506656     
 Born           1   2.9354565970846441E-002
 Born           2   6.2459547309331366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6296614764474830     
 Born           1   2.9678382760239774E-002
 Born           2   6.5251593499790820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8259951793139666     
 Born           1   2.9354565970847849E-002
 Born           2   6.2459547296442154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2585253035506470     
 Born           1   2.9354565970850850E-002
 Born           2   6.2459547311234304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258394905553299     
 Born           1   2.9678382760239774E-002
 Born           2   6.5251593504466740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6288638272450855     
 Born           1   2.9354565970846909E-002
 Born           2   6.2459547307277576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2585253035506576     
 Born           1   2.9354565970850073E-002
 Born           2   6.2459547299392553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4040546211322467     
 Born           1   2.9354565970847624E-002
 Born           2   6.2459547305956150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6296614764474568     
 Born           1   2.9678382760239118E-002
 Born           2   6.5251593496275226E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   884.67144942274649     
 Born           1   2.7531579226789747E-002
 Born           2   4.8992658594021991E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7274860279253277     
 Born           1   2.9678382760239291E-002
 Born           2   6.5251593500878600E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6288638272451201     
 Born           1   2.9354565970845181E-002
 Born           2   6.2459547306572749E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4040546211322475     
 Born           1   2.9354565970847995E-002
 Born           2   6.2459547306739960E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2585253035506656     
 Born           1   2.9354565970846441E-002
 Born           2   6.2459547309331366E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6296614764474830     
 Born           1   2.9678382760239774E-002
 Born           2   6.5251593499790820E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8259951793139666     
 Born           1   2.9354565970847849E-002
 Born           2   6.2459547296442154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2585253035506470     
 Born           1   2.9354565970850850E-002
 Born           2   6.2459547311234304E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8258394905553299     
 Born           1   2.9678382760239774E-002
 Born           2   6.5251593504466740E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6288638272450855     
 Born           1   2.9354565970846909E-002
 Born           2   6.2459547307277576E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2585253035506576     
 Born           1   2.9354565970850073E-002
 Born           2   6.2459547299392553E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4040546211322467     
 Born           1   2.9354565970847624E-002
 Born           2   6.2459547305956150E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6296614764474568     
 Born           1   2.9678382760239118E-002
 Born           2   6.5251593496275226E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.874635491644661     
 Born           1   2.7208174964016681E-002
 Born           2   4.8869238099938741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6663265097622233     
 Born           1   2.9432292333393683E-002
 Born           2   6.5808084302849062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6553679356329869     
 Born           1   2.9098507867937655E-002
 Born           2   6.2896082876257319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4276812430765691     
 Born           1   2.9098507867938512E-002
 Born           2   6.2896082885181414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3115510378734219     
 Born           1   2.9098507867935074E-002
 Born           2   6.2896082889078660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6561831024173881     
 Born           1   2.9432292333394713E-002
 Born           2   6.5808084303907623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8727212929246111     
 Born           1   2.9098507867923850E-002
 Born           2   6.2896082894578804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3115510378734054     
 Born           1   2.9098507867925172E-002
 Born           2   6.2896082880293410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8725628909714480     
 Born           1   2.9432292333396809E-002
 Born           2   6.5808084301581318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6553679356329494     
 Born           1   2.9098507867935650E-002
 Born           2   6.2896082877107807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3115510378734148     
 Born           1   2.9098507867930629E-002
 Born           2   6.2896082893229555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4276812430765671     
 Born           1   2.9098507867940136E-002
 Born           2   6.2896082882453778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6561831024173599     
 Born           1   2.9432292333403071E-002
 Born           2   6.5808084305476490E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   865.60430965128489     
 Born           1   2.7208174964016681E-002
 Born           2   4.8869238099938741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6663265097622233     
 Born           1   2.9432292333393683E-002
 Born           2   6.5808084302849062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6553679356329869     
 Born           1   2.9098507867937655E-002
 Born           2   6.2896082876257319E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4276812430765691     
 Born           1   2.9098507867938512E-002
 Born           2   6.2896082885181414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3115510378734219     
 Born           1   2.9098507867935074E-002
 Born           2   6.2896082889078660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6561831024173881     
 Born           1   2.9432292333394713E-002
 Born           2   6.5808084303907623E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8727212929246111     
 Born           1   2.9098507867923850E-002
 Born           2   6.2896082894578804E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3115510378734054     
 Born           1   2.9098507867925172E-002
 Born           2   6.2896082880293410E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8725628909714480     
 Born           1   2.9432292333396809E-002
 Born           2   6.5808084301581318E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6553679356329494     
 Born           1   2.9098507867935650E-002
 Born           2   6.2896082877107807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3115510378734148     
 Born           1   2.9098507867930629E-002
 Born           2   6.2896082893229555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4276812430765671     
 Born           1   2.9098507867940136E-002
 Born           2   6.2896082882453778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6561831024173599     
 Born           1   2.9432292333403071E-002
 Born           2   6.5808084305476490E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.407791434090313     
 Born           1   2.6692355645658691E-002
 Born           2   4.8378925112636842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5803277588715812     
 Born           1   2.8988701415305809E-002
 Born           2   6.5916925243079930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6709847070397479     
 Born           1   2.8647982988836217E-002
 Born           2   6.2902523450042726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4419452573299443     
 Born           1   2.8647982988829444E-002
 Born           2   6.2902523451909234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3427969716100669     
 Born           1   2.8647982988845119E-002
 Born           2   6.2902523443835275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6718122647877045     
 Born           1   2.8988701415309605E-002
 Born           2   6.5916925239080010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9005775297522538     
 Born           1   2.8647982988838448E-002
 Born           2   6.2902523449330039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3427969716100496     
 Born           1   2.8647982988834968E-002
 Born           2   6.2902523450175175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9004174481754874     
 Born           1   2.8988701415311364E-002
 Born           2   6.5916925237867127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6709847070397112     
 Born           1   2.8647982988830298E-002
 Born           2   6.2902523451159278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3427969716100603     
 Born           1   2.8647982988838128E-002
 Born           2   6.2902523441405673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4419452573299421     
 Born           1   2.8647982988844828E-002
 Born           2   6.2902523443958007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6718122647876772     
 Born           1   2.8988701415310035E-002
 Born           2   6.5916925242310540E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   841.22414457601872     
 Born           1   2.6692355645658691E-002
 Born           2   4.8378925112636842E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5803277588715812     
 Born           1   2.8988701415305809E-002
 Born           2   6.5916925243079930E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6709847070397479     
 Born           1   2.8647982988836217E-002
 Born           2   6.2902523450042726E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4419452573299443     
 Born           1   2.8647982988829444E-002
 Born           2   6.2902523451909234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3427969716100669     
 Born           1   2.8647982988845119E-002
 Born           2   6.2902523443835275E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6718122647877045     
 Born           1   2.8988701415309605E-002
 Born           2   6.5916925239080010E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9005775297522538     
 Born           1   2.8647982988838448E-002
 Born           2   6.2902523449330039E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3427969716100496     
 Born           1   2.8647982988834968E-002
 Born           2   6.2902523450175175E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9004174481754874     
 Born           1   2.8988701415311364E-002
 Born           2   6.5916925237867127E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6709847070397112     
 Born           1   2.8647982988830298E-002
 Born           2   6.2902523451159278E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3427969716100603     
 Born           1   2.8647982988838128E-002
 Born           2   6.2902523441405673E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4419452573299421     
 Born           1   2.8647982988844828E-002
 Born           2   6.2902523443958007E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6718122647876772     
 Born           1   2.8988701415310035E-002
 Born           2   6.5916925242310540E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.275715455724566     
 Born           1   2.5945516063766310E-002
 Born           2   4.7424966290315543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.371366721572258     
 Born           1   2.8299560553431143E-002
 Born           2   6.5414279993895102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6710156878023061     
 Born           1   2.7956287620919267E-002
 Born           2   6.2326680644477709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4427616583487555     
 Born           1   2.7956287620917217E-002
 Born           2   6.2326680646748232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3428636901953439     
 Born           1   2.7956287620917609E-002
 Born           2   6.2326680641730883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6718480026551654     
 Born           1   2.8299560553434900E-002
 Born           2   6.5414279985964502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9013791514068528     
 Born           1   2.7956287620920013E-002
 Born           2   6.2326680648160337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3428636901953261     
 Born           1   2.7956287620911315E-002
 Born           2   6.2326680646908911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9012188805327983     
 Born           1   2.8299560553438095E-002
 Born           2   6.5414279988004780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6710156878022702     
 Born           1   2.7956287620925693E-002
 Born           2   6.2326680631235413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3428636901953381     
 Born           1   2.7956287620916377E-002
 Born           2   6.2326680645115057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4427616583487533     
 Born           1   2.7956287620926681E-002
 Born           2   6.2326680639826373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6718480026551408     
 Born           1   2.8299560553432902E-002
 Born           2   6.5414279984465470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   810.62609379634773     
 Born           1   2.5945516063766310E-002
 Born           2   4.7424966290315543E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.371366721572258     
 Born           1   2.8299560553431143E-002
 Born           2   6.5414279993895102E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6710156878023061     
 Born           1   2.7956287620919267E-002
 Born           2   6.2326680644477709E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4427616583487555     
 Born           1   2.7956287620917217E-002
 Born           2   6.2326680646748232E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3428636901953439     
 Born           1   2.7956287620917609E-002
 Born           2   6.2326680641730883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6718480026551654     
 Born           1   2.8299560553434900E-002
 Born           2   6.5414279985964502E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9013791514068528     
 Born           1   2.7956287620920013E-002
 Born           2   6.2326680648160337E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3428636901953261     
 Born           1   2.7956287620911315E-002
 Born           2   6.2326680646908911E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9012188805327983     
 Born           1   2.8299560553438095E-002
 Born           2   6.5414279988004780E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6710156878022702     
 Born           1   2.7956287620925693E-002
 Born           2   6.2326680631235413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3428636901953381     
 Born           1   2.7956287620916377E-002
 Born           2   6.2326680645115057E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4427616583487533     
 Born           1   2.7956287620926681E-002
 Born           2   6.2326680639826373E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6718480026551408     
 Born           1   2.8299560553432902E-002
 Born           2   6.5414279984465470E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.523548106721293     
 Born           1   2.4971386963404667E-002
 Born           2   4.5987011818598873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.946899513710276     
 Born           1   2.7358118251141570E-002
 Born           2   6.4223267425414981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6528534933533339     
 Born           1   2.7017500747419123E-002
 Born           2   6.1100238943025991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4278410293974568     
 Born           1   2.7017500747418037E-002
 Born           2   6.1100238944019323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3065348885312043     
 Born           1   2.7017500747416386E-002
 Born           2   6.1100238945056728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6536813954870959     
 Born           1   2.7358118251136477E-002
 Born           2   6.4223267432214528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8705630032066507     
 Born           1   2.7017500747414821E-002
 Born           2   6.1100238941490286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3065348885311869     
 Born           1   2.7017500747423300E-002
 Born           2   6.1100238948548822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8704042924724065     
 Born           1   2.7358118251149810E-002
 Born           2   6.4223267418832085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6528534933532981     
 Born           1   2.7017500747423616E-002
 Born           2   6.1100238940660438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3065348885311980     
 Born           1   2.7017500747427294E-002
 Born           2   6.1100238942500369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4278410293974531     
 Born           1   2.7017500747420875E-002
 Born           2   6.1100238944043379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6536813954870693     
 Born           1   2.7358118251145532E-002
 Born           2   6.4223267423428249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   774.20820175721917     
 Born           1   2.4971386963404667E-002
 Born           2   4.5987011818598873E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.946899513710276     
 Born           1   2.7358118251141570E-002
 Born           2   6.4223267425414981E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6528534933533339     
 Born           1   2.7017500747419123E-002
 Born           2   6.1100238943025991E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4278410293974568     
 Born           1   2.7017500747418037E-002
 Born           2   6.1100238944019323E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3065348885312043     
 Born           1   2.7017500747416386E-002
 Born           2   6.1100238945056728E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6536813954870959     
 Born           1   2.7358118251136477E-002
 Born           2   6.4223267432214528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8705630032066507     
 Born           1   2.7017500747414821E-002
 Born           2   6.1100238941490286E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3065348885311869     
 Born           1   2.7017500747423300E-002
 Born           2   6.1100238948548822E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8704042924724065     
 Born           1   2.7358118251149810E-002
 Born           2   6.4223267418832085E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6528534933532981     
 Born           1   2.7017500747423616E-002
 Born           2   6.1100238940660438E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3065348885311980     
 Born           1   2.7017500747427294E-002
 Born           2   6.1100238942500369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4278410293974531     
 Born           1   2.7017500747420875E-002
 Born           2   6.1100238944043379E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6536813954870693     
 Born           1   2.7358118251145532E-002
 Born           2   6.4223267423428249E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.601751734862731     
 Born           1   2.3827466008835157E-002
 Born           2   4.4150254297873146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.257575999470165     
 Born           1   2.6214289099018257E-002
 Born           2   6.2405241820688673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6174317828148783     
 Born           1   2.5881437933295642E-002
 Born           2   5.9286495006732328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3979497290388652     
 Born           1   2.5881437933291902E-002
 Born           2   5.9286495008746139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2356780924719883     
 Born           1   2.5881437933285154E-002
 Born           2   5.9286495004781374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6182463100132878     
 Born           1   2.6214289099032631E-002
 Born           2   6.2405241804687923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8097129325746195     
 Born           1   2.5881437933285716E-002
 Born           2   5.9286495008687538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2356780924719715     
 Born           1   2.5881437933283558E-002
 Born           2   5.9286495011354892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8095574518585802     
 Born           1   2.6214289099026882E-002
 Born           2   6.2405241809740400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6174317828148421     
 Born           1   2.5881437933288939E-002
 Born           2   5.9286495005359681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2356780924719826     
 Born           1   2.5881437933281102E-002
 Born           2   5.9286495007354748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3979497290388605     
 Born           1   2.5881437933284908E-002
 Born           2   5.9286495009887289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6182463100132625     
 Born           1   2.6214289099018843E-002
 Born           2   6.2405241818529878E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   733.92979112686328     
 Born           1   2.3827466008835157E-002
 Born           2   4.4150254297873146E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.257575999470165     
 Born           1   2.6214289099018257E-002
 Born           2   6.2405241820688673E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6174317828148783     
 Born           1   2.5881437933295642E-002
 Born           2   5.9286495006732328E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3979497290388652     
 Born           1   2.5881437933291902E-002
 Born           2   5.9286495008746139E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2356780924719883     
 Born           1   2.5881437933285154E-002
 Born           2   5.9286495004781374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6182463100132878     
 Born           1   2.6214289099032631E-002
 Born           2   6.2405241804687923E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8097129325746195     
 Born           1   2.5881437933285716E-002
 Born           2   5.9286495008687538E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2356780924719715     
 Born           1   2.5881437933283558E-002
 Born           2   5.9286495011354892E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8095574518585802     
 Born           1   2.6214289099026882E-002
 Born           2   6.2405241809740400E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6174317828148421     
 Born           1   2.5881437933288939E-002
 Born           2   5.9286495005359681E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2356780924719826     
 Born           1   2.5881437933281102E-002
 Born           2   5.9286495007354748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3979497290388605     
 Born           1   2.5881437933284908E-002
 Born           2   5.9286495009887289E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6182463100132625     
 Born           1   2.6214289099018843E-002
 Born           2   6.2405241818529878E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.595165147147398     
 Born           1   2.2613287961711137E-002
 Born           2   4.2090985958474558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.312708582119541     
 Born           1   2.4966990029308057E-002
 Born           2   6.0158298346571524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5693479036687428     
 Born           1   2.4645897750860048E-002
 Born           2   5.7077637727175195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3570262234063311     
 Born           1   2.4645897750854431E-002
 Born           2   5.7077637723199988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1394900771531606     
 Born           1   2.4645897750860145E-002
 Born           2   5.7077637727905961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5701421738849084     
 Born           1   2.4966990029303728E-002
 Born           2   6.0158298346656925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7267825494599882     
 Born           1   2.4645897750872232E-002
 Born           2   5.7077637719918481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1394900771531424     
 Born           1   2.4645897750856401E-002
 Born           2   5.7077637724986164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266315359134379     
 Born           1   2.4966990029299967E-002
 Born           2   6.0158298337360623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5693479036687086     
 Born           1   2.4645897750862476E-002
 Born           2   5.7077637726032277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1394900771531531     
 Born           1   2.4645897750864322E-002
 Born           2   5.7077637725688849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3570262234063279     
 Born           1   2.4645897750857921E-002
 Born           2   5.7077637726365465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5701421738848815     
 Born           1   2.4966990029308384E-002
 Born           2   6.0158298344159723E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   692.87747251813596     
 Born           1   2.2613287961711137E-002
 Born           2   4.2090985958474558E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.312708582119541     
 Born           1   2.4966990029308057E-002
 Born           2   6.0158298346571524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5693479036687428     
 Born           1   2.4645897750860048E-002
 Born           2   5.7077637727175195E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3570262234063311     
 Born           1   2.4645897750854431E-002
 Born           2   5.7077637723199988E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1394900771531606     
 Born           1   2.4645897750860145E-002
 Born           2   5.7077637727905961E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5701421738849084     
 Born           1   2.4966990029303728E-002
 Born           2   6.0158298346656925E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7267825494599882     
 Born           1   2.4645897750872232E-002
 Born           2   5.7077637719918481E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1394900771531424     
 Born           1   2.4645897750856401E-002
 Born           2   5.7077637724986164E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7266315359134379     
 Born           1   2.4966990029299967E-002
 Born           2   6.0158298337360623E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5693479036687086     
 Born           1   2.4645897750862476E-002
 Born           2   5.7077637726032277E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1394900771531531     
 Born           1   2.4645897750864322E-002
 Born           2   5.7077637725688849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3570262234063279     
 Born           1   2.4645897750857921E-002
 Born           2   5.7077637726365465E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5701421738848815     
 Born           1   2.4966990029308384E-002
 Born           2   6.0158298344159723E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.153380605266122     
 Born           1   2.1441034133934896E-002
 Born           2   4.0024439657635692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.177760741928401     
 Born           1   2.3735892334059355E-002
 Born           2   5.7759336977740275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5154756061044956     
 Born           1   2.3428726513159425E-002
 Born           2   5.4738803396553545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3109900173137454     
 Born           1   2.3428726513167700E-002
 Born           2   5.4738803390443828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0317216520828172     
 Born           1   2.3428726513154082E-002
 Born           2   5.4738803398449855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5162460464184142     
 Born           1   2.3735892334057925E-002
 Born           2   5.7759336978554754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6336927359915423     
 Born           1   2.3428726513162752E-002
 Born           2   5.4738803394770520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0317216520828043     
 Born           1   2.3428726513164643E-002
 Born           2   5.4738803389762421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6335467719782235     
 Born           1   2.3735892334055365E-002
 Born           2   5.7759336975660517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5154756061044667     
 Born           1   2.3428726513161153E-002
 Born           2   5.4738803395492111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0317216520828123     
 Born           1   2.3428726513160251E-002
 Born           2   5.4738803395265939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3109900173137403     
 Born           1   2.3428726513153978E-002
 Born           2   5.4738803399179659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5162460464183898     
 Born           1   2.3735892334059931E-002
 Born           2   5.7759336978115910E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   654.35417016500844     
 Born           1   2.1441034133934896E-002
 Born           2   4.0024439657635692E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.177760741928401     
 Born           1   2.3735892334059355E-002
 Born           2   5.7759336977740275E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5154756061044956     
 Born           1   2.3428726513159425E-002
 Born           2   5.4738803396553545E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3109900173137454     
 Born           1   2.3428726513167700E-002
 Born           2   5.4738803390443828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0317216520828172     
 Born           1   2.3428726513154082E-002
 Born           2   5.4738803398449855E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5162460464184142     
 Born           1   2.3735892334057925E-002
 Born           2   5.7759336978554754E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6336927359915423     
 Born           1   2.3428726513162752E-002
 Born           2   5.4738803394770520E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0317216520828043     
 Born           1   2.3428726513164643E-002
 Born           2   5.4738803389762421E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6335467719782235     
 Born           1   2.3735892334055365E-002
 Born           2   5.7759336975660517E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5154756061044667     
 Born           1   2.3428726513161153E-002
 Born           2   5.4738803395492111E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0317216520828123     
 Born           1   2.3428726513160251E-002
 Born           2   5.4738803395265939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3109900173137403     
 Born           1   2.3428726513153978E-002
 Born           2   5.4738803399179659E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5162460464183898     
 Born           1   2.3735892334059931E-002
 Born           2   5.7759336978115910E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.178381832471672     
 Born           1   2.0406884969274158E-002
 Born           2   3.8148174930802084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.941331620955902     
 Born           1   2.2630162345422523E-002
 Born           2   5.5487093737865308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4629826572733182     
 Born           1   2.2337067385580466E-002
 Born           2   5.2534886370324132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2660298827268694     
 Born           1   2.2337067385575702E-002
 Born           2   5.2534886378962506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267119059511564     
 Born           1   2.2337067385574564E-002
 Born           2   5.2534886377453730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4637292491513556     
 Born           1   2.2630162345418415E-002
 Born           2   5.5487093742422176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5428893799144912     
 Born           1   2.2337067385582665E-002
 Born           2   5.2534886368164842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267119059511417     
 Born           1   2.2337067385571792E-002
 Born           2   5.2534886384842473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5427483608952519     
 Born           1   2.2630162345419296E-002
 Born           2   5.5487093741205722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4629826572732891     
 Born           1   2.2337067385587026E-002
 Born           2   5.2534886364457168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267119059511493     
 Born           1   2.2337067385572056E-002
 Born           2   5.2534886373963738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2660298827268641     
 Born           1   2.2337067385573544E-002
 Born           2   5.2534886378164065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4637292491513321     
 Born           1   2.2630162345423289E-002
 Born           2   5.5487093738476222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   621.05620643305849     
 Born           1   2.0406884969274158E-002
 Born           2   3.8148174930802084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.941331620955902     
 Born           1   2.2630162345422523E-002
 Born           2   5.5487093737865308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4629826572733182     
 Born           1   2.2337067385580466E-002
 Born           2   5.2534886370324132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2660298827268694     
 Born           1   2.2337067385575702E-002
 Born           2   5.2534886378962506E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9267119059511564     
 Born           1   2.2337067385574564E-002
 Born           2   5.2534886377453730E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4637292491513556     
 Born           1   2.2630162345418415E-002
 Born           2   5.5487093742422176E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5428893799144912     
 Born           1   2.2337067385582665E-002
 Born           2   5.2534886368164842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9267119059511417     
 Born           1   2.2337067385571792E-002
 Born           2   5.2534886384842473E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5427483608952519     
 Born           1   2.2630162345419296E-002
 Born           2   5.5487093741205722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4629826572732891     
 Born           1   2.2337067385587026E-002
 Born           2   5.2534886364457168E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9267119059511493     
 Born           1   2.2337067385572056E-002
 Born           2   5.2534886373963738E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2660298827268641     
 Born           1   2.2337067385573544E-002
 Born           2   5.2534886378164065E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4637292491513321     
 Born           1   2.2630162345423289E-002
 Born           2   5.5487093738476222E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.493606619770986     
 Born           1   1.9576969921367142E-002
 Born           2   3.6609471822540939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.686206800745522     
 Born           1   2.1730186160743504E-002
 Born           2   5.3567777112723547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4178502843942671     
 Born           1   2.1449508785652840E-002
 Born           2   5.0679505379811608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2273202412282342     
 Born           1   2.1449508785655085E-002
 Born           2   5.0679505375169604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8364263244282699     
 Born           1   2.1449508785651824E-002
 Born           2   5.0679505381766859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4185760405338199     
 Born           1   2.1730186160742314E-002
 Born           2   5.3567777115806571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4647676316016196     
 Born           1   2.1449508785656858E-002
 Born           2   5.0679505374407633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8364263244282570     
 Born           1   2.1449508785654069E-002
 Born           2   5.0679505383250393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4646308772464343     
 Born           1   2.1730186160747313E-002
 Born           2   5.3567777111220707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4178502843942378     
 Born           1   2.1449508785652563E-002
 Born           2   5.0679505384962958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8364263244282681     
 Born           1   2.1449508785655456E-002
 Born           2   5.0679505377470565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2273202412282316     
 Born           1   2.1449508785650596E-002
 Born           2   5.0679505380680793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4185760405337977     
 Born           1   2.1730186160743736E-002
 Born           2   5.3567777111398083E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   594.72327408592878     
 Born           1   1.9576969921367142E-002
 Born           2   3.6609471822540939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.686206800745522     
 Born           1   2.1730186160743504E-002
 Born           2   5.3567777112723547E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4178502843942671     
 Born           1   2.1449508785652840E-002
 Born           2   5.0679505379811608E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2273202412282342     
 Born           1   2.1449508785655085E-002
 Born           2   5.0679505375169604E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8364263244282699     
 Born           1   2.1449508785651824E-002
 Born           2   5.0679505381766859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4185760405338199     
 Born           1   2.1730186160742314E-002
 Born           2   5.3567777115806571E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4647676316016196     
 Born           1   2.1449508785656858E-002
 Born           2   5.0679505374407633E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8364263244282570     
 Born           1   2.1449508785654069E-002
 Born           2   5.0679505383250393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4646308772464343     
 Born           1   2.1730186160747313E-002
 Born           2   5.3567777111220707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4178502843942378     
 Born           1   2.1449508785652563E-002
 Born           2   5.0679505384962958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8364263244282681     
 Born           1   2.1449508785655456E-002
 Born           2   5.0679505377470565E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2273202412282316     
 Born           1   2.1449508785650596E-002
 Born           2   5.0679505380680793E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4185760405337977     
 Born           1   2.1730186160743736E-002
 Born           2   5.3567777111398083E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.661529752023913     
 Born           1   1.8988389551401925E-002
 Born           2   3.5500932100495877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.474489778747810     
 Born           1   2.1085264812601243E-002
 Born           2   5.2157046576472072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3843061347164922     
 Born           1   2.0813990145505813E-002
 Born           2   4.9318714553061724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1985250448188935     
 Born           1   2.0813990145510233E-002
 Born           2   4.9318714550965575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7693223866611101     
 Born           1   2.0813990145504037E-002
 Born           2   4.9318714553296372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3850162524629877     
 Born           1   2.1085264812604958E-002
 Born           2   5.2157046574647875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4066811759880125     
 Born           1   2.0813990145505380E-002
 Born           2   4.9318714553278802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7693223866610968     
 Born           1   2.0813990145514872E-002
 Born           2   4.9318714551428936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4065475973110400     
 Born           1   2.1085264812609493E-002
 Born           2   5.2157046580417043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3843061347164649     
 Born           1   2.0813990145516062E-002
 Born           2   4.9318714548197702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7693223866611079     
 Born           1   2.0813990145508058E-002
 Born           2   4.9318714554242014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1985250448188913     
 Born           1   2.0813990145501896E-002
 Born           2   4.9318714553656775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3850162524629672     
 Born           1   2.1085264812602228E-002
 Born           2   5.2157046575117185E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   576.23611233542408     
 Born           1   1.8988389551401925E-002
 Born           2   3.5500932100495877E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.474489778747810     
 Born           1   2.1085264812601243E-002
 Born           2   5.2157046576472072E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3843061347164922     
 Born           1   2.0813990145505813E-002
 Born           2   4.9318714553061724E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1985250448188935     
 Born           1   2.0813990145510233E-002
 Born           2   4.9318714550965575E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7693223866611101     
 Born           1   2.0813990145504037E-002
 Born           2   4.9318714553296372E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3850162524629877     
 Born           1   2.1085264812604958E-002
 Born           2   5.2157046574647875E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4066811759880125     
 Born           1   2.0813990145505380E-002
 Born           2   4.9318714553278802E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7693223866610968     
 Born           1   2.0813990145514872E-002
 Born           2   4.9318714551428936E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4065475973110400     
 Born           1   2.1085264812609493E-002
 Born           2   5.2157046580417043E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3843061347164649     
 Born           1   2.0813990145516062E-002
 Born           2   4.9318714548197702E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7693223866611079     
 Born           1   2.0813990145508058E-002
 Born           2   4.9318714554242014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1985250448188913     
 Born           1   2.0813990145501896E-002
 Born           2   4.9318714553656775E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3850162524629672     
 Born           1   2.1085264812602228E-002
 Born           2   5.2157046575117185E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.965145427280333     
 Born           1   1.8657852360389911E-002
 Born           2   3.4872107011442114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.345324477558229     
 Born           1   2.0720680965202021E-002
 Born           2   5.1347003381885702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3649208228910072     
 Born           1   2.0454904818053080E-002
 Born           2   4.8538342022555597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1818760362617720     
 Born           1   2.0454904818051515E-002
 Born           2   4.8538342025687633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7305426750844868     
 Born           1   2.0454904818049298E-002
 Born           2   4.8538342024967391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3656218527222894     
 Born           1   2.0720680965200262E-002
 Born           2   5.1347003378622883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3731050708566981     
 Born           1   2.0454904818053104E-002
 Born           2   4.8538342024015719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7305426750844770     
 Born           1   2.0454904818049718E-002
 Born           2   4.8538342027486630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3729733294072117     
 Born           1   2.0720680965203679E-002
 Born           2   5.1347003385878961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3649208228909790     
 Born           1   2.0454904818051105E-002
 Born           2   4.8538342023626626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7305426750844806     
 Born           1   2.0454904818053919E-002
 Born           2   4.8538342023231475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1818760362617653     
 Born           1   2.0454904818055827E-002
 Born           2   4.8538342019781767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3656218527222672     
 Born           1   2.0720680965201341E-002
 Born           2   5.1347003380105516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   565.91852354274408     
 Born           1   1.8657852360389911E-002
 Born           2   3.4872107011442114E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.345324477558229     
 Born           1   2.0720680965202021E-002
 Born           2   5.1347003381885702E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3649208228910072     
 Born           1   2.0454904818053080E-002
 Born           2   4.8538342022555597E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1818760362617720     
 Born           1   2.0454904818051515E-002
 Born           2   4.8538342025687633E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7305426750844868     
 Born           1   2.0454904818049298E-002
 Born           2   4.8538342024967391E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3656218527222894     
 Born           1   2.0720680965200262E-002
 Born           2   5.1347003378622883E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3731050708566981     
 Born           1   2.0454904818053104E-002
 Born           2   4.8538342024015719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7305426750844770     
 Born           1   2.0454904818049718E-002
 Born           2   4.8538342027486630E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3729733294072117     
 Born           1   2.0720680965203679E-002
 Born           2   5.1347003385878961E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3649208228909790     
 Born           1   2.0454904818051105E-002
 Born           2   4.8538342023626626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7305426750844806     
 Born           1   2.0454904818053919E-002
 Born           2   4.8538342023231475E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1818760362617653     
 Born           1   2.0454904818055827E-002
 Born           2   4.8538342019781767E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3656218527222672     
 Born           1   2.0720680965201341E-002
 Born           2   5.1347003380105516E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.765937544720643     
 Born           1   1.7417203735730455E-002
 Born           2   3.2470489685876964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8004643110742435     
 Born           1   1.9336707248809554E-002
 Born           2   4.8191565341437211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2886556647142682     
 Born           1   1.9093011452855135E-002
 Born           2   4.5504582824204131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1163273464095105     
 Born           1   1.9093011452858587E-002
 Born           2   4.5504582821419920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5779763030798533     
 Born           1   1.9093011452859979E-002
 Born           2   4.5504582825698012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2893206389340859     
 Born           1   1.9336707248808576E-002
 Born           2   4.8191565342513898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2409649679057138     
 Born           1   1.9093011452852558E-002
 Born           2   4.5504582828007966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5779763030798386     
 Born           1   1.9093011452855774E-002
 Born           2   4.5504582825505871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2408404663477470     
 Born           1   1.9336707248809478E-002
 Born           2   4.8191565344439604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2886556647142433     
 Born           1   1.9093011452851333E-002
 Born           2   4.5504582828184779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5779763030798528     
 Born           1   1.9093011452854199E-002
 Born           2   4.5504582825460409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1163273464095065     
 Born           1   1.9093011452855607E-002
 Born           2   4.5504582822978074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2893206389340655     
 Born           1   1.9336707248808215E-002
 Born           2   4.8191565344102112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   527.58414335612849     
 Born           1   1.7417203735730455E-002
 Born           2   3.2470489685876964E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8004643110742435     
 Born           1   1.9336707248809554E-002
 Born           2   4.8191565341437211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2886556647142682     
 Born           1   1.9093011452855135E-002
 Born           2   4.5504582824204131E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1163273464095105     
 Born           1   1.9093011452858587E-002
 Born           2   4.5504582821419920E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5779763030798533     
 Born           1   1.9093011452859979E-002
 Born           2   4.5504582825698012E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2893206389340859     
 Born           1   1.9336707248808576E-002
 Born           2   4.8191565342513898E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2409649679057138     
 Born           1   1.9093011452852558E-002
 Born           2   4.5504582828007966E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5779763030798386     
 Born           1   1.9093011452855774E-002
 Born           2   4.5504582825505871E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2408404663477470     
 Born           1   1.9336707248809478E-002
 Born           2   4.8191565344439604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2886556647142433     
 Born           1   1.9093011452851333E-002
 Born           2   4.5504582828184779E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5779763030798528     
 Born           1   1.9093011452854199E-002
 Born           2   4.5504582825460409E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1163273464095065     
 Born           1   1.9093011452855607E-002
 Born           2   4.5504582822978074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2893206389340655     
 Born           1   1.9336707248808215E-002
 Born           2   4.8191565344102112E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   118.04827260275565     
 Born           1   1.3779861614117350E-002
 Born           2   2.4977717614901121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7319373062496668     
 Born           1   1.5125247809526576E-002
 Born           2   3.7747031570467252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0294480115863995     
 Born           1   1.4962025797506892E-002
 Born           2   3.5519996196395330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89312063440909883     
 Born           1   1.4962025797510495E-002
 Born           2   3.5519996194747872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0594358098921219     
 Born           1   1.4962025797506105E-002
 Born           2   3.5519996195302434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0299877990084820     
 Born           1   1.5125247809521110E-002
 Born           2   3.7747031567788940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7914530262199215     
 Born           1   1.4962025797506358E-002
 Born           2   3.5519996195307117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0594358098921086     
 Born           1   1.4962025797508553E-002
 Born           2   3.5519996194428845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7913532353950286     
 Born           1   1.5125247809520572E-002
 Born           2   3.7747031568290777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0294480115863804     
 Born           1   1.4962025797509071E-002
 Born           2   3.5519996192644987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0594358098921215     
 Born           1   1.4962025797507644E-002
 Born           2   3.5519996192629212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.89312063440909439     
 Born           1   1.4962025797510171E-002
 Born           2   3.5519996191265374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0299877990084649     
 Born           1   1.5125247809527178E-002
 Born           2   3.7747031566923090E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.57450503922524     
 Born           1   1.3779861614117350E-002
 Born           2   2.4977717614901121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7319373062496668     
 Born           1   1.5125247809526576E-002
 Born           2   3.7747031570467252E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0294480115863995     
 Born           1   1.4962025797506892E-002
 Born           2   3.5519996196395330E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.89312063440909883     
 Born           1   1.4962025797510495E-002
 Born           2   3.5519996194747872E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0594358098921219     
 Born           1   1.4962025797506105E-002
 Born           2   3.5519996195302434E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0299877990084820     
 Born           1   1.5125247809521110E-002
 Born           2   3.7747031567788940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7914530262199215     
 Born           1   1.4962025797506358E-002
 Born           2   3.5519996195307117E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0594358098921086     
 Born           1   1.4962025797508553E-002
 Born           2   3.5519996194428845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7913532353950286     
 Born           1   1.5125247809520572E-002
 Born           2   3.7747031568290777E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0294480115863804     
 Born           1   1.4962025797509071E-002
 Born           2   3.5519996192644987E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0594358098921215     
 Born           1   1.4962025797507644E-002
 Born           2   3.5519996192629212E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.89312063440909439     
 Born           1   1.4962025797510171E-002
 Born           2   3.5519996191265374E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0299877990084649     
 Born           1   1.5125247809527178E-002
 Born           2   3.7747031566923090E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   89.544704700805852     
 Born           1   1.1194688798621457E-002
 Born           2   1.8967538129665801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8187873409175745     
 Born           1   1.1943676795985405E-002
 Born           2   2.8591693386778527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79453799370814104     
 Born           1   1.1860733221149444E-002
 Born           2   2.6838797363115767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69040615428770513     
 Born           1   1.1860733221151895E-002
 Born           2   2.6838797362661002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5894995807817984     
 Born           1   1.1860733221151831E-002
 Born           2   2.6838797362067465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79496158793044036     
 Born           1   1.1943676795991441E-002
 Born           2   2.8591693383845361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3836712295595148     
 Born           1   1.1860733221151739E-002
 Born           2   2.6838797362117301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5894995807817893     
 Born           1   1.1860733221158052E-002
 Born           2   2.6838797358786913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3835939398913755     
 Born           1   1.1943676795984749E-002
 Born           2   2.8591693384612284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79453799370812539     
 Born           1   1.1860733221151732E-002
 Born           2   2.6838797363082024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5894995807817969     
 Born           1   1.1860733221151437E-002
 Born           2   2.6838797364591471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69040615428770080     
 Born           1   1.1860733221150303E-002
 Born           2   2.6838797361857926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79496158793042671     
 Born           1   1.1943676795986100E-002
 Born           2   2.8591693385868051E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.21901135081447     
 Born           1   1.1194688798621457E-002
 Born           2   1.8967538129665801E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8187873409175745     
 Born           1   1.1943676795985405E-002
 Born           2   2.8591693386778527E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.79453799370814104     
 Born           1   1.1860733221149444E-002
 Born           2   2.6838797363115767E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.69040615428770513     
 Born           1   1.1860733221151895E-002
 Born           2   2.6838797362661002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.5894995807817984     
 Born           1   1.1860733221151831E-002
 Born           2   2.6838797362067465E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.79496158793044036     
 Born           1   1.1943676795991441E-002
 Born           2   2.8591693383845361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.3836712295595148     
 Born           1   1.1860733221151739E-002
 Born           2   2.6838797362117301E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.5894995807817893     
 Born           1   1.1860733221158052E-002
 Born           2   2.6838797358786913E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.3835939398913755     
 Born           1   1.1943676795984749E-002
 Born           2   2.8591693384612284E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.79453799370812539     
 Born           1   1.1860733221151732E-002
 Born           2   2.6838797363082024E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.5894995807817969     
 Born           1   1.1860733221151437E-002
 Born           2   2.6838797364591471E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.69040615428770080     
 Born           1   1.1860733221150303E-002
 Born           2   2.6838797361857926E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.79496158793042671     
 Born           1   1.1943676795986100E-002
 Born           2   2.8591693385868051E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.068356521454199     
 Born           1   1.0389101826998875E-002
 Born           2   1.7501747618325768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9802363887170644     
 Born           1   1.1030942891666643E-002
 Born           2   2.7014599834441272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76373606033331920     
 Born           1   1.0961104546114573E-002
 Born           2   2.5262821890373362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66433271270731908     
 Born           1   1.0961104546113071E-002
 Born           2   2.5262821891464984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5278842143154445     
 Born           1   1.0961104546115623E-002
 Born           2   2.5262821892014926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76414815483188114     
 Born           1   1.1030942891659229E-002
 Born           2   2.7014599836842925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3306648042344740     
 Born           1   1.0961104546111473E-002
 Born           2   2.5262821894177953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5278842143154374     
 Born           1   1.0961104546115237E-002
 Born           2   2.5262821890283658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3305903289506549     
 Born           1   1.1030942891668520E-002
 Born           2   2.7014599834998711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76373606033330699     
 Born           1   1.0961104546114996E-002
 Born           2   2.5262821892382955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5278842143154463     
 Born           1   1.0961104546115459E-002
 Born           2   2.5262821892795504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.66433271270731464     
 Born           1   1.0961104546115166E-002
 Born           2   2.5262821891954827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76414815483186826     
 Born           1   1.1030942891668916E-002
 Born           2   2.7014599833911110E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.63881388339377     
 Born           1   1.0389101826998875E-002
 Born           2   1.7501747618325768E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9802363887170644     
 Born           1   1.1030942891666643E-002
 Born           2   2.7014599834441272E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.76373606033331920     
 Born           1   1.0961104546114573E-002
 Born           2   2.5262821890373362E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.66433271270731908     
 Born           1   1.0961104546113071E-002
 Born           2   2.5262821891464984E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.5278842143154445     
 Born           1   1.0961104546115623E-002
 Born           2   2.5262821892014926E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.76414815483188114     
 Born           1   1.1030942891659229E-002
 Born           2   2.7014599836842925E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.3306648042344740     
 Born           1   1.0961104546111473E-002
 Born           2   2.5262821894177953E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.5278842143154374     
 Born           1   1.0961104546115237E-002
 Born           2   2.5262821890283658E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.3305903289506549     
 Born           1   1.1030942891668520E-002
 Born           2   2.7014599834998711E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.76373606033330699     
 Born           1   1.0961104546114996E-002
 Born           2   2.5262821892382955E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.5278842143154463     
 Born           1   1.0961104546115459E-002
 Born           2   2.5262821892795504E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.66433271270731464     
 Born           1   1.0961104546115166E-002
 Born           2   2.5262821891954827E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.76414815483186826     
 Born           1   1.1030942891668916E-002
 Born           2   2.7014599833911110E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   38.941666354285580     
 Born           1   9.4985704921243964E-003
 Born           2   1.6675029228988606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2029705629532570     
 Born           1   1.0177852039282244E-002
 Born           2   2.7523811086595579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79985166070212987     
 Born           1   1.0098424646142509E-002
 Born           2   2.5545108720182942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69667883771850714     
 Born           1   1.0098424646141984E-002
 Born           2   2.5545108720267927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6001418898277870     
 Born           1   1.0098424646143371E-002
 Born           2   2.5545108720381263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80029022985535159     
 Born           1   1.0177852039284467E-002
 Born           2   2.7523811083835963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3944392045473062     
 Born           1   1.0098424646143375E-002
 Born           2   2.5545108724074120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6001418898277775     
 Born           1   1.0098424646141363E-002
 Born           2   2.5545108722024310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3943609552189264     
 Born           1   1.0177852039279924E-002
 Born           2   2.7523811086715532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.79985166070211589     
 Born           1   1.0098424646140802E-002
 Born           2   2.5545108721256312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6001418898277890     
 Born           1   1.0098424646140036E-002
 Born           2   2.5545108720341361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.69667883771850414     
 Born           1   1.0098424646141788E-002
 Born           2   2.5545108718293649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80029022985533760     
 Born           1   1.0177852039281777E-002
 Born           2   2.7523811083118200E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.51783694152425     
 Born           1   9.4985704921243964E-003
 Born           2   1.6675029228988606E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2029705629532570     
 Born           1   1.0177852039282244E-002
 Born           2   2.7523811086595579E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.79985166070212987     
 Born           1   1.0098424646142509E-002
 Born           2   2.5545108720182942E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.69667883771850714     
 Born           1   1.0098424646141984E-002
 Born           2   2.5545108720267927E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.6001418898277870     
 Born           1   1.0098424646143371E-002
 Born           2   2.5545108720381263E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.80029022985535159     
 Born           1   1.0177852039284467E-002
 Born           2   2.7523811083835963E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.3944392045473062     
 Born           1   1.0098424646143375E-002
 Born           2   2.5545108724074120E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.6001418898277775     
 Born           1   1.0098424646141363E-002
 Born           2   2.5545108722024310E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.3943609552189264     
 Born           1   1.0177852039279924E-002
 Born           2   2.7523811086715532E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.79985166070211589     
 Born           1   1.0098424646140802E-002
 Born           2   2.5545108721256312E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.6001418898277890     
 Born           1   1.0098424646140036E-002
 Born           2   2.5545108720341361E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.69667883771850414     
 Born           1   1.0098424646141788E-002
 Born           2   2.5545108718293649E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.80029022985533760     
 Born           1   1.0177852039281777E-002
 Born           2   2.7523811083118200E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   43.937387788324884     
 Born           1   8.3833831727439159E-003
 Born           2   1.5693406931454205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6268805603112639     
 Born           1   9.1108969747383858E-003
 Born           2   2.8108880299100984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83968955009065593     
 Born           1   9.0172461902975603E-003
 Born           2   2.5876952977644935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73230139518932169     
 Born           1   9.0172461902947275E-003
 Born           2   2.5876952977925476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6798464538765023     
 Born           1   9.0172461902935878E-003
 Born           2   2.5876952978240135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84015690436406432     
 Born           1   9.1108969747432343E-003
 Born           2   2.8108880300757049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4647347212732857     
 Born           1   9.0172461902959106E-003
 Born           2   2.5876952980000666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6798464538764968     
 Born           1   9.0172461902946928E-003
 Born           2   2.5876952979695788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4646523242740821     
 Born           1   9.1108969747419419E-003
 Born           2   2.8108880299072839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83968955009064439     
 Born           1   9.0172461902930500E-003
 Born           2   2.5876952977495918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6798464538765066     
 Born           1   9.0172461902949495E-003
 Born           2   2.5876952979957630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.73230139518931947     
 Born           1   9.0172461902927950E-003
 Born           2   2.5876952977785759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.84015690436405133     
 Born           1   9.1108969747442162E-003
 Born           2   2.8108880297677061E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.63678734315124     
 Born           1   8.3833831727439159E-003
 Born           2   1.5693406931454205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6268805603112639     
 Born           1   9.1108969747383858E-003
 Born           2   2.8108880299100984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.83968955009065593     
 Born           1   9.0172461902975603E-003
 Born           2   2.5876952977644935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.73230139518932169     
 Born           1   9.0172461902947275E-003
 Born           2   2.5876952977925476E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.6798464538765023     
 Born           1   9.0172461902935878E-003
 Born           2   2.5876952978240135E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.84015690436406432     
 Born           1   9.1108969747432343E-003
 Born           2   2.8108880300757049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.4647347212732857     
 Born           1   9.0172461902959106E-003
 Born           2   2.5876952980000666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.6798464538764968     
 Born           1   9.0172461902946928E-003
 Born           2   2.5876952979695788E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.4646523242740821     
 Born           1   9.1108969747419419E-003
 Born           2   2.8108880299072839E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.83968955009064439     
 Born           1   9.0172461902930500E-003
 Born           2   2.5876952977495918E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.6798464538765066     
 Born           1   9.0172461902949495E-003
 Born           2   2.5876952979957630E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.73230139518931947     
 Born           1   9.0172461902927950E-003
 Born           2   2.5876952977785759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.84015690436405133     
 Born           1   9.1108969747442162E-003
 Born           2   2.8108880297677061E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   49.599714462488969     
 Born           1   6.9996017538914920E-003
 Born           2   1.4574380320950483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.204229216439931     
 Born           1   7.7961884366714454E-003
 Born           2   2.8744947101968542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88133474344501428     
 Born           1   7.6802444664535443E-003
 Born           2   2.6245697150780068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76948497698242613     
 Born           1   7.6802444664561178E-003
 Born           2   2.6245697156777827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7631665293693513     
 Born           1   7.6802444664554109E-003
 Born           2   2.6245697153938271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88183178633053982     
 Born           1   7.7961884366656523E-003
 Born           2   2.8744947097142070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5383185039591623     
 Born           1   7.6802444664578360E-003
 Born           2   2.6245697160234077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7631665293693388     
 Born           1   7.6802444664642059E-003
 Born           2   2.6245697155712869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5383938272493747     
 Born           1   7.7961884366716024E-003
 Born           2   2.8744947105079592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88133474344499396     
 Born           1   7.6802444664541480E-003
 Born           2   2.6245697154105495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7631665293693457     
 Born           1   7.6802444664585230E-003
 Born           2   2.6245697154086454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.76948497698241747     
 Born           1   7.6802444664547604E-003
 Born           2   2.6245697154488296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.88183178633052584     
 Born           1   7.7961884366714420E-003
 Born           2   2.8744947100512302E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   252.79170927664768     
 Born           1   6.9996017538914920E-003
 Born           2   1.4574380320950483E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.204229216439931     
 Born           1   7.7961884366714454E-003
 Born           2   2.8744947101968542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.88133474344501428     
 Born           1   7.6802444664535443E-003
 Born           2   2.6245697150780068E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.76948497698242613     
 Born           1   7.6802444664561178E-003
 Born           2   2.6245697156777827E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.7631665293693513     
 Born           1   7.6802444664554109E-003
 Born           2   2.6245697153938271E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.88183178633053982     
 Born           1   7.7961884366656523E-003
 Born           2   2.8744947097142070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.5383185039591623     
 Born           1   7.6802444664578360E-003
 Born           2   2.6245697160234077E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.7631665293693388     
 Born           1   7.6802444664642059E-003
 Born           2   2.6245697155712869E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.5383938272493747     
 Born           1   7.7961884366716024E-003
 Born           2   2.8744947105079592E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.88133474344499396     
 Born           1   7.6802444664541480E-003
 Born           2   2.6245697154105495E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.7631665293693457     
 Born           1   7.6802444664585230E-003
 Born           2   2.6245697154086454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.76948497698241747     
 Born           1   7.6802444664547604E-003
 Born           2   2.6245697154488296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.88183178633052584     
 Born           1   7.7961884366714420E-003
 Born           2   2.8744947100512302E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   55.604789792716971     
 Born           1   5.3191246951810774E-003
 Born           2   1.3398544549522510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.807827394516597     
 Born           1   6.2362612643662319E-003
 Born           2   2.9375135869021738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92112344220534326     
 Born           1   6.0826694963487171E-003
 Born           2   2.6618785973703054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80496467456270404     
 Born           1   6.0826694963501881E-003
 Born           2   2.6618785968926703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8427719524835986     
 Born           1   6.0826694963484213E-003
 Born           2   2.6618785974084412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92164851051262897     
 Born           1   6.2362612643690257E-003
 Born           2   2.9375135873067577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6100151267736575     
 Born           1   6.0826694963484924E-003
 Born           2   2.6618785973714760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8427719524835924     
 Born           1   6.0826694963507563E-003
 Born           2   2.6618785972258490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6100970706684017     
 Born           1   6.2362612643671184E-003
 Born           2   2.9375135875128761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92112344220532705     
 Born           1   6.0826694963520564E-003
 Born           2   2.6618785970325514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8427719524836010     
 Born           1   6.0826694963494379E-003
 Born           2   2.6618785972046268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.80496467456269638     
 Born           1   6.0826694963514319E-003
 Born           2   2.6618785970218950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.92164851051261421     
 Born           1   6.2362612643663429E-003
 Born           2   2.9375135871118111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.10870789885223     
 Born           1   5.3191246951810774E-003
 Born           2   1.3398544549522510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.807827394516597     
 Born           1   6.2362612643662319E-003
 Born           2   2.9375135869021738E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.92112344220534326     
 Born           1   6.0826694963487171E-003
 Born           2   2.6618785973703054E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.80496467456270404     
 Born           1   6.0826694963501881E-003
 Born           2   2.6618785968926703E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.8427719524835986     
 Born           1   6.0826694963484213E-003
 Born           2   2.6618785974084412E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.92164851051262897     
 Born           1   6.2362612643690257E-003
 Born           2   2.9375135873067577E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6100151267736575     
 Born           1   6.0826694963484924E-003
 Born           2   2.6618785973714760E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.8427719524835924     
 Born           1   6.0826694963507563E-003
 Born           2   2.6618785972258490E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6100970706684017     
 Born           1   6.2362612643671184E-003
 Born           2   2.9375135875128761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.92112344220532705     
 Born           1   6.0826694963520564E-003
 Born           2   2.6618785970325514E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.8427719524836010     
 Born           1   6.0826694963494379E-003
 Born           2   2.6618785972046268E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.80496467456269638     
 Born           1   6.0826694963514319E-003
 Born           2   2.6618785970218950E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.92164851051261421     
 Born           1   6.2362612643663429E-003
 Born           2   2.9375135871118111E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   61.290097344904680     
 Born           1   3.3547029169652843E-003
 Born           2   1.2348671002539698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.213150617282809     
 Born           1   4.5454006332343571E-003
 Born           2   2.9906034472881958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95357577477689093     
 Born           1   4.3226038229336010E-003
 Born           2   2.6939669061440667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83387056657893288     
 Born           1   4.3226038229327380E-003
 Born           2   2.6939669063798871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9076992389240084     
 Born           1   4.3226038229322921E-003
 Born           2   2.6939669063846915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95412346423925576     
 Born           1   4.5454006332347916E-003
 Born           2   2.9906034475445832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6683944772709201     
 Born           1   4.3226038229310692E-003
 Born           2   2.6939669056442038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9076992389240022     
 Born           1   4.3226038229319729E-003
 Born           2   2.6939669063498087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6684816792267412     
 Born           1   4.5454006332368031E-003
 Born           2   2.9906034472012065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95357577477688249     
 Born           1   4.3226038229346999E-003
 Born           2   2.6939669063228720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9076992389240217     
 Born           1   4.3226038229330832E-003
 Born           2   2.6939669060567031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.83387056657893499     
 Born           1   4.3226038229344311E-003
 Born           2   2.6939669064673135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95412346423924010     
 Born           1   4.5454006332346980E-003
 Born           2   2.9906034471690803E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.70050276599142     
 Born           1   3.3547029169652843E-003
 Born           2   1.2348671002539698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.213150617282809     
 Born           1   4.5454006332343571E-003
 Born           2   2.9906034472881958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95357577477689093     
 Born           1   4.3226038229336010E-003
 Born           2   2.6939669061440667E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.83387056657893288     
 Born           1   4.3226038229327380E-003
 Born           2   2.6939669063798871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9076992389240084     
 Born           1   4.3226038229322921E-003
 Born           2   2.6939669063846915E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95412346423925576     
 Born           1   4.5454006332347916E-003
 Born           2   2.9906034475445832E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6683944772709201     
 Born           1   4.3226038229310692E-003
 Born           2   2.6939669056442038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9076992389240022     
 Born           1   4.3226038229319729E-003
 Born           2   2.6939669063498087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6684816792267412     
 Born           1   4.5454006332368031E-003
 Born           2   2.9906034472012065E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95357577477688249     
 Born           1   4.3226038229346999E-003
 Born           2   2.6939669063228720E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9076992389240217     
 Born           1   4.3226038229330832E-003
 Born           2   2.6939669060567031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.83387056657893499     
 Born           1   4.3226038229344311E-003
 Born           2   2.6939669064673135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95412346423924010     
 Born           1   4.5454006332346980E-003
 Born           2   2.9906034471690803E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   65.678481960631146     
 Born           1   1.2064883784796360E-003
 Born           2   1.1703313718790007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.135595849187741     
 Born           1   3.4012651560456739E-003
 Born           2   3.0224753645560093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97247092835681437     
 Born           1   3.8682139902602051E-003
 Born           2   2.7137168619865017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85068370898157131     
 Born           1   3.8682139902601193E-003
 Born           2   2.7137168616450939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455025856163815     
 Born           1   3.8682139902603920E-003
 Born           2   2.7137168616002706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97303165727027241     
 Born           1   3.4012651560455451E-003
 Born           2   3.0224753647125966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7023333082591443     
 Born           1   3.8682139902600052E-003
 Born           2   2.7137168614888444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455025856163699     
 Born           1   3.8682139902600724E-003
 Born           2   2.7137168617189233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7024234974607579     
 Born           1   3.4012651560454705E-003
 Born           2   3.0224753644586337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97247092835679672     
 Born           1   3.8682139902605321E-003
 Born           2   2.7137168621033709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455025856163835     
 Born           1   3.8682139902599566E-003
 Born           2   2.7137168615139295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.85068370898156476     
 Born           1   3.8682139902603938E-003
 Born           2   2.7137168617997546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.97303165727025642     
 Born           1   3.4012651560456240E-003
 Born           2   3.0224753645623014E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   263.72493473869491     
 Born           1   1.2064883784796360E-003
 Born           2   1.1703313718790007E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.135595849187741     
 Born           1   3.4012651560456739E-003
 Born           2   3.0224753645560093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.97247092835681437     
 Born           1   3.8682139902602051E-003
 Born           2   2.7137168619865017E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.85068370898157131     
 Born           1   3.8682139902601193E-003
 Born           2   2.7137168616450939E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9455025856163815     
 Born           1   3.8682139902603920E-003
 Born           2   2.7137168616002706E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.97303165727027241     
 Born           1   3.4012651560455451E-003
 Born           2   3.0224753647125966E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7023333082591443     
 Born           1   3.8682139902600052E-003
 Born           2   2.7137168614888444E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9455025856163699     
 Born           1   3.8682139902600724E-003
 Born           2   2.7137168617189233E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7024234974607579     
 Born           1   3.4012651560454705E-003
 Born           2   3.0224753644586337E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.97247092835679672     
 Born           1   3.8682139902605321E-003
 Born           2   2.7137168621033709E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9455025856163835     
 Born           1   3.8682139902599566E-003
 Born           2   2.7137168615139295E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.85068370898156476     
 Born           1   3.8682139902603938E-003
 Born           2   2.7137168617997546E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.97303165727025642     
 Born           1   3.4012651560456240E-003
 Born           2   3.0224753645623014E-005
 end RHOVAL
10.11.2023 12:11:30:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.70609797
          p =  0.69503144
          d =  9.58302932
          ns   9.58302932
          -------------------
          TOT 10.97898662
   ==========================
      2   s =  0.70176101
          p =  0.67203681
          d =  9.56815879
          ns   9.56815879
          -------------------
          TOT 10.93683294
   ==========================
      3   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
      4   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
      5   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
      6   s =  0.70176101
          p =  0.67203681
          d =  9.56815879
          ns   9.56815879
          -------------------
          TOT 10.93683294
   ==========================
      7   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
      8   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
      9   s =  0.70176101
          p =  0.67203681
          d =  9.56815879
          ns   9.56815879
          -------------------
          TOT 10.93683294
   ==========================
     10   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
     11   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
     12   s =  0.70177108
          p =  0.67203870
          d =  9.56815973
          ns   9.56815973
          -------------------
          TOT 10.93684506
   ==========================
     13   s =  0.70176101
          p =  0.67203681
          d =  9.56815879
          ns   9.56815879
          -------------------
          TOT 10.93683294

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

10.11.2023 12:11:30:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:30:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.978987
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.021013

  Atom    2 charge in wigner seitz cell =   28.936833
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063167

  Atom    3 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom    4 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom    5 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom    6 charge in wigner seitz cell =   28.936833
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063167

  Atom    7 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom    8 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom    9 charge in wigner seitz cell =   28.936833
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063167

  Atom   10 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom   11 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom   12 charge in wigner seitz cell =   28.936845
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063155

  Atom   13 charge in wigner seitz cell =   28.936833
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.063167

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:30:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:30:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:30:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:31:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.9081D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  9.2620D-02
      rms-error for atom  2 :v+ + v- =  6.7963D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.9902D-02
      rms-error for atom  3 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.9904D-02
      rms-error for atom  4 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.9904D-02
      rms-error for atom  5 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.9904D-02
      rms-error for atom  6 :v+ + v- =  6.7963D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.9902D-02
      rms-error for atom  7 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.9904D-02
      rms-error for atom  8 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.9904D-02
      rms-error for atom  9 :v+ + v- =  6.7963D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.9902D-02
      rms-error for atom 10 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.9904D-02
      rms-error for atom 11 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.9904D-02
      rms-error for atom 12 :v+ + v- =  6.7965D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.9904D-02
      rms-error for atom 13 :v+ + v- =  6.7963D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.9902D-02
      ITERATION   4 average rms-error : v+ + v- =  1.1400D-01
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1464626180764285E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.1325322571677176E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.2291776734501796E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.5512655536299957E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.7344003473529057E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.7498955846055059E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.8233172601041922E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   6.5478439290441365E-016
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.1097808160167284E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.4824638389070592E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.6327813105031728E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.7231649323408376E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.4802185787625289E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.5273609626373341E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.8634013552814240E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.4657303306568472E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.2668368716383778E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.1114679488689059E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.1591362797215527E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.5008475412579150E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.3314744579629460E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.4825275946960183E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.3546997244583177E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.5936044165403481E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   3.2285026942612492E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   9.0721536103760332E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.8936689666258092E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.5090677175932696E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.7727901318095046E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.2588118377586458E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.7727901318089787E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.1541241380180169E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.4309549293964204E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.6283906281153636E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   7.9300868995914523E-005
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.4051976554095038E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.6518697399257085E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.7213803329420036E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   3.3526359371530648E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.3161666940376146E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.6212896127584968E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.0839283822332019E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   1.6178545353193825E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   2.7846177688799602E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.2347558323847254E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.6217129185468463E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.6063018611771270E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.4663761539227006E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2615013249374437E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   7.1601734840180014E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.2885699811867106E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.3245239470897666E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.7811206419749225E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.3961004537445396E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   2.7947356019558833E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.2459621855961099E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   7.4083320520809765E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.6533532706639261E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.7700078234629101E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   1.6178545353201515E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   7.7040441664273041E-018
 cutting pot. ispin           1 iatom           4 ilm           9 rms   2.7846177688806536E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   7.1601734840182551E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.2519073602859149E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.4663761539228383E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1551740440370990E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2615013249385355E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.5169580828019048E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.3441705069243793E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   7.4083320520883410E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3286268170445119E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   2.7947356020957759E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3559465647098984E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.2459621855963267E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.9390310639194657E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.5889201715561660E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.9552240865952865E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2656893231949594E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   1.6178545353193213E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   2.7846177688799646E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.7026422991705645E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.7063184750358012E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.8902014246215912E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.4663761539226127E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2615013249374540E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   7.1601734840180708E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.9431294527045737E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.3863750664909963E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.2550438718030575E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.4783713427303944E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   2.7947356019558603E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.2459621855961004E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   7.4083320520809996E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.1361961355574315E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.2430821035530666E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   3.2285026942612075E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.1456584848095087E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   7.7882366387873843E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.5491975994501952E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.7727901318095848E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.7357876761077943E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.7727901318088432E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.0213285199726222E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.4257953224370523E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.2484202132062673E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   7.9300868995913900E-005
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.5185019020583604E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.8881503735798432E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.4798012839249774E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   6.7230295997788673E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   5.3154824806518550E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.8296218033508438E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   1.6178545353209926E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.0556572033228187E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms   2.7846177688811290E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   7.1601734840184470E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.3961526854406743E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.4663761539230215E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.9135446438377868E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2615013249385273E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.2590657671566018E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.3919174952779772E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   7.4083320520883383E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.6924823363011536E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   2.7947356020958098E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.4896430914404189E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.2459621855963281E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.6696668331029421E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.2175965681988304E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   9.3592547996814669E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   1.6178545353207280E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.1485118130044680E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   2.7846177688807208E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   7.1601734840183863E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.3397801806433015E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.4663761539229250E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.0848204992928311E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2615013249385154E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.1937375574822862E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   7.0425983305813644E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   7.4083320520882962E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.0241846348019340E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   2.7947356020959528E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.6463037823312798E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.2459621855963462E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.9322139856209360E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.1624890829471276E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.7023472455808878E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   3.2285026942608768E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.3541851944843962E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.5107136321525430E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.1683322875751343E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.7727901318092823E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.3049364482687516E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.7727901318089495E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0444796043228378E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.4477944604546460E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.4486241832035780E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   7.9300868995914740E-005
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.8870058989776115E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.4960166107706396E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.9488173416993671E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.5247822005148955E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.7105002145686113E-018
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.5323158487633212E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.7616876098668876E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   1.6178545353196240E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   2.7846177688799689E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.1508634470889332E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.9281493985947452E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.9760970698604770E-018
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.4663761539231559E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2615013249374643E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   7.1601734840184828E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.4282262679564208E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.7438722975656526E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   8.8371257623698874E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.9518864767436230E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   2.7947356019559135E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.2459621855960822E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   7.4083320520810023E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.0786425063929629E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.0491666938070440E-018
 cutting pot. ispin           1 iatom          11 ilm           7 rms   1.6178545353211584E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.1132603530514619E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   2.7846177688807278E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   7.1601734840185663E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.2385599407109001E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.4663761539231820E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.6842897122992522E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2615013249385143E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.5182524141402083E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.2786826783070787E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   7.4083320520883071E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.7597754973292115E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   2.7947356020957641E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.7578116072715433E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.2459621855963522E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.9948791530503663E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2450610933352296E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   6.4919392518776382E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.5533386002094151E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   1.6178545353193221E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   2.7846177688799694E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.0321924610448545E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.6720918362630844E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.3034175736448659E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.4663761539228090E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2615013249374567E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   7.1601734840181900E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   4.7632565565264121E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.6468591650529733E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   7.9686338248690669E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.9391724465407523E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   2.7947356019558640E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.2459621855960901E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   7.4083320520809887E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.7091714526773573E-018
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.7997351574404196E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   3.2285026942606166E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   7.8048757185245715E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.9005499751109759E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.3912024062789892E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.7727901318093170E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.7743494824311007E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.7727901318088313E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5983894534120479E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.4337332383691294E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.6154586561678862E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   7.9300868995914794E-005
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.9354265862372473E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   4.5368156964179134E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.1734346013947735E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.6274450544853474E-018
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.36061828 p =  -430.60532520

       valence  contribution :  s =    -0.27109738 p =    -0.18372058
                                d =    -1.89359007
                                ns      0.00181343
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.31253809
                                   band energy per atom :   -2.3465946114

     coulomb  contribution :   0   1429.28728714  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00035114
     --------------------------------------------------------------------
     tot. coulomb contribution :   1429.28763828

     ex.-cor. contribution :   0   -130.41949280  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00253933
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.41695347

     eff. pot. contribution     :  -2704.99167699
     total double counting contribution                 :  -1406.12099218

   Total contribution of atom  1 = -3309.43353027
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493826 p =  -430.53185589

       valence  contribution :  s =    -0.26373689 p =    -0.17697851
                                d =    -1.82953597
                                ns      0.00180111
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12524440
                                   band energy per atom :   -2.2684502531

     coulomb  contribution :   0   1427.88082265  1     -0.00017325
                               2     -0.00000189  3      0.00000123
                               4      0.00024901
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88089775

     ex.-cor. contribution :   0   -130.35864506  1     -0.00001478
                               2     -0.00000124  3     -0.00000003
                               4      0.00249332
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35616779

     eff. pot. contribution     :  -2703.80561452
     total double counting contribution                 :  -1406.28088456

   Total contribution of atom  2 = -3309.40612897
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom  3 = -3309.40614445
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom  4 = -3309.40614445
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom  5 = -3309.40614445
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493826 p =  -430.53185589

       valence  contribution :  s =    -0.26373689 p =    -0.17697851
                                d =    -1.82953597
                                ns      0.00180111
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12524440
                                   band energy per atom :   -2.2684502531

     coulomb  contribution :   0   1427.88082265  1     -0.00017325
                               2     -0.00000189  3      0.00000123
                               4      0.00024901
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88089775

     ex.-cor. contribution :   0   -130.35864506  1     -0.00001478
                               2     -0.00000124  3     -0.00000003
                               4      0.00249332
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35616779

     eff. pot. contribution     :  -2703.80561452
     total double counting contribution                 :  -1406.28088456

   Total contribution of atom  6 = -3309.40612897
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom  7 = -3309.40614445
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom  8 = -3309.40614445
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493826 p =  -430.53185589

       valence  contribution :  s =    -0.26373689 p =    -0.17697851
                                d =    -1.82953597
                                ns      0.00180111
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12524440
                                   band energy per atom :   -2.2684502531

     coulomb  contribution :   0   1427.88082265  1     -0.00017325
                               2     -0.00000189  3      0.00000123
                               4      0.00024901
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88089775

     ex.-cor. contribution :   0   -130.35864506  1     -0.00001478
                               2     -0.00000124  3     -0.00000003
                               4      0.00249332
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35616779

     eff. pot. contribution     :  -2703.80561452
     total double counting contribution                 :  -1406.28088456

   Total contribution of atom  9 = -3309.40612897
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom 10 = -3309.40614445
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom 11 = -3309.40614445
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493822 p =  -430.53185582

       valence  contribution :  s =    -0.26374119 p =    -0.17697960
                                d =    -1.82953832
                                ns      0.00180147
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12525169
                                   band energy per atom :   -2.2684576525

     coulomb  contribution :   0   1427.88104130  1     -0.00017358
                               2     -0.00000190  3      0.00000130
                               4      0.00024908
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88111621

     ex.-cor. contribution :   0   -130.35865369  1     -0.00001484
                               2     -0.00000122  3     -0.00000002
                               4      0.00249370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35617607

     eff. pot. contribution     :  -2703.80583289
     total double counting contribution                 :  -1406.28089276

   Total contribution of atom 12 = -3309.40614445
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.32493826 p =  -430.53185589

       valence  contribution :  s =    -0.26373689 p =    -0.17697851
                                d =    -1.82953597
                                ns      0.00180111
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1903.12524440
                                   band energy per atom :   -2.2684502531

     coulomb  contribution :   0   1427.88082265  1     -0.00017325
                               2     -0.00000189  3      0.00000123
                               4      0.00024901
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.88089775

     ex.-cor. contribution :   0   -130.35864506  1     -0.00001478
                               2     -0.00000124  3     -0.00000003
                               4      0.00249332
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.35616779

     eff. pot. contribution     :  -2703.80561452
     total double counting contribution                 :  -1406.28088456

   Total contribution of atom 13 = -3309.40612897
                                   sum of band energies :  -29.5680568438
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.30720175
                                eV  :  -585352.90732551
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:31:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:11:31:  >>>>>>>>>>>>>>>>>>>>>  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   1059.4621363646888     
 Born           1   2.9666766407587981E-002
 Born           2   4.9405900846131109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8013620689490524     
 Born           1   3.2213305759353494E-002
 Born           2   6.6100677494937044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8573921183420565     
 Born           1   3.1837545352949394E-002
 Born           2   6.3255311079698408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8574678524448471     
 Born           1   3.1837545352945834E-002
 Born           2   6.3255311075146440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7146952868563945     
 Born           1   3.1837545352940658E-002
 Born           2   6.3255311075438957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8574679292920133     
 Born           1   3.2213305759338985E-002
 Born           2   6.6100677502668625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7148599707867742     
 Born           1   3.1837545352937389E-002
 Born           2   6.3255311080616863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7148585143143400     
 Born           1   3.1837545352941997E-002
 Born           2   6.3255311074250604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7148585911614393     
 Born           1   3.2213305759345834E-002
 Born           2   6.6100677501376338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8573921183420394     
 Born           1   3.1837545352939881E-002
 Born           2   6.3255311076619667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7146952868563563     
 Born           1   3.1837545352940512E-002
 Born           2   6.3255311074549966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8574678524448460     
 Born           1   3.1837545352941393E-002
 Born           2   6.3255311076735460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8574679292919991     
 Born           1   3.2213305759343135E-002
 Born           2   6.6100677505295769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.9330514945659     
 Born           1   2.9666766407587981E-002
 Born           2   4.9405900846131109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2029299658064394     
 Born           1   3.2213305759353494E-002
 Born           2   6.6100677494937044E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8573921183420565     
 Born           1   3.1837545352949394E-002
 Born           2   6.3255311079698408E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8574678524448471     
 Born           1   3.1837545352945834E-002
 Born           2   6.3255311075146440E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7146952868563945     
 Born           1   3.1837545352940658E-002
 Born           2   6.3255311075438957E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8574679292920133     
 Born           1   3.2213305759338985E-002
 Born           2   6.6100677502668625E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7148599707867742     
 Born           1   3.1837545352937389E-002
 Born           2   6.3255311080616863E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7148585143143400     
 Born           1   3.1837545352941997E-002
 Born           2   6.3255311074250604E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7148585911614393     
 Born           1   3.2213305759345834E-002
 Born           2   6.6100677501376338E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8573921183420394     
 Born           1   3.1837545352939881E-002
 Born           2   6.3255311076619667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7146952868563563     
 Born           1   3.1837545352940512E-002
 Born           2   6.3255311074549966E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8574678524448460     
 Born           1   3.1837545352941393E-002
 Born           2   6.3255311076735460E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8574679292919991     
 Born           1   3.2213305759343135E-002
 Born           2   6.6100677505295769E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.840977012120362     
 Born           1   2.9495288688392678E-002
 Born           2   4.8921660654849330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7399611113925362     
 Born           1   3.2015620682253290E-002
 Born           2   6.5408583608227115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8534783678789115     
 Born           1   3.1644793324918971E-002
 Born           2   6.2598752589807422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8535538943653644     
 Born           1   3.1644793324920775E-002
 Born           2   6.2598752595765316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7068679279726608     
 Born           1   3.1644793324922718E-002
 Born           2   6.2598752593723018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8535539715234550     
 Born           1   3.2015620682240821E-002
 Born           2   6.5408583606386058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7070322622403049     
 Born           1   3.1644793324919644E-002
 Born           2   6.2598752589098015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7070308090040829     
 Born           1   3.1644793324919263E-002
 Born           2   6.2598752593110660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7070308861610286     
 Born           1   3.2015620682249536E-002
 Born           2   6.5408583597791764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8534783678788951     
 Born           1   3.1644793324918236E-002
 Born           2   6.2598752593474613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7068679279726204     
 Born           1   3.1644793324921636E-002
 Born           2   6.2598752589469842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8535538943653633     
 Born           1   3.1644793324921462E-002
 Born           2   6.2598752591206991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8535539715234401     
 Born           1   3.2015620682244811E-002
 Born           2   6.5408583600158143E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1105.9158998692658     
 Born           1   2.9495288688392678E-002
 Born           2   4.8921660654849330E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.1376489283753033     
 Born           1   3.2015620682253290E-002
 Born           2   6.5408583608227115E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8534783678789115     
 Born           1   3.1644793324918971E-002
 Born           2   6.2598752589807422E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8535538943653644     
 Born           1   3.1644793324920775E-002
 Born           2   6.2598752595765316E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7068679279726608     
 Born           1   3.1644793324922718E-002
 Born           2   6.2598752593723018E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8535539715234550     
 Born           1   3.2015620682240821E-002
 Born           2   6.5408583606386058E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7070322622403049     
 Born           1   3.1644793324919644E-002
 Born           2   6.2598752589098015E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7070308090040829     
 Born           1   3.1644793324919263E-002
 Born           2   6.2598752593110660E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7070308861610286     
 Born           1   3.2015620682249536E-002
 Born           2   6.5408583597791764E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8534783678788951     
 Born           1   3.1644793324918236E-002
 Born           2   6.2598752593474613E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7068679279726204     
 Born           1   3.1644793324921636E-002
 Born           2   6.2598752589469842E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8535538943653633     
 Born           1   3.1644793324921462E-002
 Born           2   6.2598752591206991E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8535539715234401     
 Born           1   3.2015620682244811E-002
 Born           2   6.5408583600158143E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.414066787029128     
 Born           1   2.9176918823462114E-002
 Born           2   4.8115547319108949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6127667915526636     
 Born           1   3.1643511703299661E-002
 Born           2   6.4188868746361717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8456562802170087     
 Born           1   3.1282926144486571E-002
 Born           2   6.1451257964113915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8457314219861956     
 Born           1   3.1282926144481742E-002
 Born           2   6.1451257971341139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6912240680237489     
 Born           1   3.1282926144490707E-002
 Born           2   6.1451257974927287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8457314989437836     
 Born           1   3.1643511703304011E-002
 Born           2   6.4188868741437162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6913877021901556     
 Born           1   3.1282926144487869E-002
 Born           2   6.1451257963489198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6913862559889834     
 Born           1   3.1282926144497188E-002
 Born           2   6.1451257969925903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6913863329429697     
 Born           1   3.1643511703303193E-002
 Born           2   6.4188868755801865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8456562802169905     
 Born           1   3.1282926144481527E-002
 Born           2   6.1451257979359221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6912240680237129     
 Born           1   3.1282926144493628E-002
 Born           2   6.1451257965794862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8457314219861944     
 Born           1   3.1282926144490651E-002
 Born           2   6.1451257967477923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8457314989437679     
 Born           1   3.1643511703303810E-002
 Born           2   6.4188868743286635E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.4246093001120     
 Born           1   2.9176918823462114E-002
 Born           2   4.8115547319108949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.0025156244628066     
 Born           1   3.1643511703299661E-002
 Born           2   6.4188868746361717E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8456562802170087     
 Born           1   3.1282926144486571E-002
 Born           2   6.1451257964113915E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8457314219861956     
 Born           1   3.1282926144481742E-002
 Born           2   6.1451257971341139E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6912240680237489     
 Born           1   3.1282926144490707E-002
 Born           2   6.1451257974927287E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8457314989437836     
 Born           1   3.1643511703304011E-002
 Born           2   6.4188868741437162E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6913877021901556     
 Born           1   3.1282926144487869E-002
 Born           2   6.1451257963489198E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6913862559889834     
 Born           1   3.1282926144497188E-002
 Born           2   6.1451257969925903E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6913863329429697     
 Born           1   3.1643511703303193E-002
 Born           2   6.4188868755801865E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8456562802169905     
 Born           1   3.1282926144481527E-002
 Born           2   6.1451257979359221E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6912240680237129     
 Born           1   3.1282926144493628E-002
 Born           2   6.1451257965794862E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8457314219861944     
 Born           1   3.1282926144490651E-002
 Born           2   6.1451257967477923E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8457314989437679     
 Born           1   3.1643511703303810E-002
 Born           2   6.4188868743286635E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.919105712543132     
 Born           1   2.9054176264377538E-002
 Born           2   4.7826372589299324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5696256651008715     
 Born           1   3.1501362696098843E-002
 Born           2   6.3754650129675951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416241107656039     
 Born           1   3.1144415115216140E-002
 Born           2   6.1042296717629419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416991263397349     
 Born           1   3.1144415115219030E-002
 Born           2   6.1042296715075337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6831599590384343     
 Born           1   3.1144415115218520E-002
 Born           2   6.1042296721441501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416992097299263     
 Born           1   3.1501362696102791E-002
 Born           2   6.3754650121234326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6833232370886959     
 Born           1   3.1144415115206048E-002
 Born           2   6.1042296723975092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6833217876473534     
 Born           1   3.1144415115225164E-002
 Born           2   6.1042296714414976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6833218710329771     
 Born           1   3.1501362696109911E-002
 Born           2   6.3754650121752710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416241107655855     
 Born           1   3.1144415115221830E-002
 Born           2   6.1042296721916707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6831599590383952     
 Born           1   3.1144415115214957E-002
 Born           2   6.1042296714631708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416991263397338     
 Born           1   3.1144415115211297E-002
 Born           2   6.1042296721885346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8416992097299116     
 Born           1   3.1501362696107447E-002
 Born           2   6.3754650123532143E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6303167038723     
 Born           1   2.9054176264377538E-002
 Born           2   4.7826372589299324E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9563698168224581     
 Born           1   3.1501362696098843E-002
 Born           2   6.3754650129675951E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8416241107656039     
 Born           1   3.1144415115216140E-002
 Born           2   6.1042296717629419E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8416991263397349     
 Born           1   3.1144415115219030E-002
 Born           2   6.1042296715075337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6831599590384343     
 Born           1   3.1144415115218520E-002
 Born           2   6.1042296721441501E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8416992097299263     
 Born           1   3.1501362696102791E-002
 Born           2   6.3754650121234326E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6833232370886959     
 Born           1   3.1144415115206048E-002
 Born           2   6.1042296723975092E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6833217876473534     
 Born           1   3.1144415115225164E-002
 Born           2   6.1042296714414976E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6833218710329771     
 Born           1   3.1501362696109911E-002
 Born           2   6.3754650121752710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8416241107655855     
 Born           1   3.1144415115221830E-002
 Born           2   6.1042296721916707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6831599590383952     
 Born           1   3.1144415115214957E-002
 Born           2   6.1042296714631708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8416991263397338     
 Born           1   3.1144415115211297E-002
 Born           2   6.1042296721885346E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8416992097299116     
 Born           1   3.1501362696107447E-002
 Born           2   6.3754650123532143E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   1.8416241107655733     
 Born           1   2.9020451677586965E-002
 Born           2   4.7801629999793875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5834874095710978     
 Born           1   3.1470386868086529E-002
 Born           2   6.3764026121947848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8361622907766422     
 Born           1   3.1112686421596317E-002
 Born           2   6.1044979095857565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8362373394865299     
 Born           1   3.1112686421594853E-002
 Born           2   6.1044979096893615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6722368183760605     
 Born           1   3.1112686421587456E-002
 Born           2   6.1044979101772498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8362374517772710     
 Born           1   3.1470386868096570E-002
 Born           2   6.3764026114916444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6723996302465691     
 Born           1   3.1112686421590197E-002
 Born           2   6.1044979102232958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6723981552360550     
 Born           1   3.1112686421587394E-002
 Born           2   6.1044979105187328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6723982675222318     
 Born           1   3.1470386868085669E-002
 Born           2   6.3764026119320297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8361622907766233     
 Born           1   3.1112686421586176E-002
 Born           2   6.1044979106111787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6722368183760268     
 Born           1   3.1112686421589927E-002
 Born           2   6.1044979102231590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8362373394865299     
 Born           1   3.1112686421588435E-002
 Born           2   6.1044979103561458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8362374517772568     
 Born           1   3.1470386868081700E-002
 Born           2   6.3764026124982435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1090.8416286518939     
 Born           1   2.9020451677586965E-002
 Born           2   4.7801629999793875E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9696070305685556     
 Born           1   3.1470386868086529E-002
 Born           2   6.3764026121947848E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8361622907766422     
 Born           1   3.1112686421596317E-002
 Born           2   6.1044979095857565E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8362373394865299     
 Born           1   3.1112686421594853E-002
 Born           2   6.1044979096893615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6722368183760605     
 Born           1   3.1112686421587456E-002
 Born           2   6.1044979101772498E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8362374517772710     
 Born           1   3.1470386868096570E-002
 Born           2   6.3764026114916444E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6723996302465691     
 Born           1   3.1112686421590197E-002
 Born           2   6.1044979102232958E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6723981552360550     
 Born           1   3.1112686421587394E-002
 Born           2   6.1044979105187328E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6723982675222318     
 Born           1   3.1470386868085669E-002
 Born           2   6.3764026119320297E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8361622907766233     
 Born           1   3.1112686421586176E-002
 Born           2   6.1044979106111787E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6722368183760268     
 Born           1   3.1112686421589927E-002
 Born           2   6.1044979102231590E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8362373394865299     
 Born           1   3.1112686421588435E-002
 Born           2   6.1044979103561458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8362374517772568     
 Born           1   3.1470386868081700E-002
 Born           2   6.3764026124982435E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   4.2496478328194707     
 Born           1   2.8961110072869577E-002
 Born           2   4.7759401865633633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6087986021609111     
 Born           1   3.1416124676741874E-002
 Born           2   6.3784189309888293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8264497906861736     
 Born           1   3.1057047913855457E-002
 Born           2   6.1052919046126024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8265248971595429     
 Born           1   3.1057047913844827E-002
 Born           2   6.1052919046241058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6528127049837846     
 Born           1   3.1057047913840504E-002
 Born           2   6.1052919051833251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8265250607176171     
 Born           1   3.1416124676738426E-002
 Born           2   6.3784189308561582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6529746878291740     
 Born           1   3.1057047913850888E-002
 Born           2   6.1052919051459594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6529731674757646     
 Born           1   3.1057047913837035E-002
 Born           2   6.1052919056497204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6529733310292998     
 Born           1   3.1416124676742395E-002
 Born           2   6.3784189312883225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8264497906861563     
 Born           1   3.1057047913831865E-002
 Born           2   6.1052919050718813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6528127049837487     
 Born           1   3.1057047913840376E-002
 Born           2   6.1052919056788421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8265248971595425     
 Born           1   3.1057047913841770E-002
 Born           2   6.1052919050575929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8265250607176009     
 Born           1   3.1416124676743470E-002
 Born           2   6.3784189309598675E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1085.8983997801367     
 Born           1   2.8961110072869577E-002
 Born           2   4.7759401865633633E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   3.9937960948865339     
 Born           1   3.1416124676741874E-002
 Born           2   6.3784189309888293E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8264497906861736     
 Born           1   3.1057047913855457E-002
 Born           2   6.1052919046126024E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8265248971595429     
 Born           1   3.1057047913844827E-002
 Born           2   6.1052919046241058E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6528127049837846     
 Born           1   3.1057047913840504E-002
 Born           2   6.1052919051833251E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8265250607176171     
 Born           1   3.1416124676738426E-002
 Born           2   6.3784189308561582E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6529746878291740     
 Born           1   3.1057047913850888E-002
 Born           2   6.1052919051459594E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6529731674757646     
 Born           1   3.1057047913837035E-002
 Born           2   6.1052919056497204E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6529733310292998     
 Born           1   3.1416124676742395E-002
 Born           2   6.3784189312883225E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8264497906861563     
 Born           1   3.1057047913831865E-002
 Born           2   6.1052919050718813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6528127049837487     
 Born           1   3.1057047913840376E-002
 Born           2   6.1052919056788421E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8265248971595425     
 Born           1   3.1057047913841770E-002
 Born           2   6.1052919050575929E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8265250607176009     
 Born           1   3.1416124676743470E-002
 Born           2   6.3784189309598675E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   7.1322531124251052     
 Born           1   2.8878397005716875E-002
 Born           2   4.7703572258662990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6462118030271480     
 Born           1   3.1341053507581602E-002
 Born           2   6.3820782630242631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8126756188103326     
 Born           1   3.0979938977810297E-002
 Born           2   6.1071443599047467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8127508046842584     
 Born           1   3.0979938977805231E-002
 Born           2   6.1071443610889246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6252656164318426     
 Born           1   3.0979938977799264E-002
 Born           2   6.1071443606190300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8127510406780243     
 Born           1   3.1341053507577446E-002
 Born           2   6.3820782630529145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6254264234781379     
 Born           1   3.0979938977801789E-002
 Born           2   6.1071443600713615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6254248390918100     
 Born           1   3.0979938977801616E-002
 Born           2   6.1071443610964218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6254250750810648     
 Born           1   3.1341053507580541E-002
 Born           2   6.3820782636455015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8126756188103139     
 Born           1   3.0979938977799448E-002
 Born           2   6.1071443610261574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6252656164318098     
 Born           1   3.0979938977795256E-002
 Born           2   6.1071443609373422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8127508046842584     
 Born           1   3.0979938977800832E-002
 Born           2   6.1071443605043810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8127510406780085     
 Born           1   3.1341053507579285E-002
 Born           2   6.3820782632024219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.9238473330988     
 Born           1   2.8878397005716875E-002
 Born           2   4.7703572258662990E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.0295905967068633     
 Born           1   3.1341053507581602E-002
 Born           2   6.3820782630242631E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8126756188103326     
 Born           1   3.0979938977810297E-002
 Born           2   6.1071443599047467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8127508046842584     
 Born           1   3.0979938977805231E-002
 Born           2   6.1071443610889246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6252656164318426     
 Born           1   3.0979938977799264E-002
 Born           2   6.1071443606190300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8127510406780243     
 Born           1   3.1341053507577446E-002
 Born           2   6.3820782630529145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6254264234781379     
 Born           1   3.0979938977801789E-002
 Born           2   6.1071443600713615E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6254248390918100     
 Born           1   3.0979938977801616E-002
 Born           2   6.1071443610964218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6254250750810648     
 Born           1   3.1341053507580541E-002
 Born           2   6.3820782636455015E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8126756188103139     
 Born           1   3.0979938977799448E-002
 Born           2   6.1071443610261574E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6252656164318098     
 Born           1   3.0979938977795256E-002
 Born           2   6.1071443609373422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8127508046842584     
 Born           1   3.0979938977800832E-002
 Born           2   6.1071443605043810E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8127510406780085     
 Born           1   3.1341053507579285E-002
 Born           2   6.3820782632024219E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.8721521441495739     
 Born           1   2.8775523132711252E-002
 Born           2   4.7639712846381467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6966790927172171     
 Born           1   3.1248719172109803E-002
 Born           2   6.3881934612795488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951074373249314     
 Born           1   3.0884850396690429E-002
 Born           2   6.1108221483486457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951827202450150     
 Born           1   3.0884850396694263E-002
 Born           2   6.1108221485002226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5901308503094591     
 Born           1   3.0884850396695699E-002
 Born           2   6.1108221481332757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951830481733768     
 Born           1   3.1248719172085788E-002
 Born           2   6.3881934630707497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5902901575536008     
 Born           1   3.0884850396683011E-002
 Born           2   6.1108221486316428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5902884919509823     
 Born           1   3.0884850396691022E-002
 Born           2   6.1108221481781400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5902888198748730     
 Born           1   3.1248719172110109E-002
 Born           2   6.3881934623124818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951074373249150     
 Born           1   3.0884850396708696E-002
 Born           2   6.1108221456909815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5901308503094227     
 Born           1   3.0884850396693947E-002
 Born           2   6.1108221479822463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951827202450144     
 Born           1   3.0884850396706114E-002
 Born           2   6.1108221470207135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7951830481733635     
 Born           1   3.1248719172109484E-002
 Born           2   6.3881934615432254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1070.0926302256619     
 Born           1   2.8775523132711252E-002
 Born           2   4.7639712846381467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.0779415857329822     
 Born           1   3.1248719172109803E-002
 Born           2   6.3881934612795488E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7951074373249314     
 Born           1   3.0884850396690429E-002
 Born           2   6.1108221483486457E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7951827202450150     
 Born           1   3.0884850396694263E-002
 Born           2   6.1108221485002226E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5901308503094591     
 Born           1   3.0884850396695699E-002
 Born           2   6.1108221481332757E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7951830481733768     
 Born           1   3.1248719172085788E-002
 Born           2   6.3881934630707497E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5902901575536008     
 Born           1   3.0884850396683011E-002
 Born           2   6.1108221486316428E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5902884919509823     
 Born           1   3.0884850396691022E-002
 Born           2   6.1108221481781400E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5902888198748730     
 Born           1   3.1248719172110109E-002
 Born           2   6.3881934623124818E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7951074373249150     
 Born           1   3.0884850396708696E-002
 Born           2   6.1108221456909815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5901308503094227     
 Born           1   3.0884850396693947E-002
 Born           2   6.1108221479822463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7951827202450144     
 Born           1   3.0884850396706114E-002
 Born           2   6.1108221470207135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7951830481733635     
 Born           1   3.1248719172109484E-002
 Born           2   6.3881934615432254E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   12.372632311304777     
 Born           1   2.8656596162796484E-002
 Born           2   4.7575013765528564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7614708410279021     
 Born           1   3.1143670479337065E-002
 Born           2   6.3978236896033934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7740807397583340     
 Born           1   3.0776258173728754E-002
 Born           2   6.1173230824038802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7741561327024047     
 Born           1   3.0776258173729251E-002
 Born           2   6.1173230821694012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5480793604473262     
 Born           1   3.0776258173717028E-002
 Born           2   6.1173230829824376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7741565700107353     
 Born           1   3.1143670479342959E-002
 Born           2   6.3978236892130779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5482368724445292     
 Born           1   3.0776258173719730E-002
 Born           2   6.1173230825382210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5482351102912846     
 Born           1   3.0776258173726392E-002
 Born           2   6.1173230826354279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5482355475951901     
 Born           1   3.1143670479350904E-002
 Born           2   6.3978236887866382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7740807397583165     
 Born           1   3.0776258173726419E-002
 Born           2   6.1173230821349913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5480793604472924     
 Born           1   3.0776258173728796E-002
 Born           2   6.1173230815705557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7741561327024042     
 Born           1   3.0776258173727165E-002
 Born           2   6.1173230827966135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7741565700107191     
 Born           1   3.1143670479350297E-002
 Born           2   6.3978236877983242E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1059.6248830994264     
 Born           1   2.8656596162796484E-002
 Born           2   4.7575013765528564E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.1401126121122775     
 Born           1   3.1143670479337065E-002
 Born           2   6.3978236896033934E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7740807397583340     
 Born           1   3.0776258173728754E-002
 Born           2   6.1173230824038802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7741561327024047     
 Born           1   3.0776258173729251E-002
 Born           2   6.1173230821694012E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5480793604473262     
 Born           1   3.0776258173717028E-002
 Born           2   6.1173230829824376E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7741565700107353     
 Born           1   3.1143670479342959E-002
 Born           2   6.3978236892130779E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5482368724445292     
 Born           1   3.0776258173719730E-002
 Born           2   6.1173230825382210E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5482351102912846     
 Born           1   3.0776258173726392E-002
 Born           2   6.1173230826354279E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5482355475951901     
 Born           1   3.1143670479350904E-002
 Born           2   6.3978236887866382E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7740807397583165     
 Born           1   3.0776258173726419E-002
 Born           2   6.1173230821349913E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5480793604472924     
 Born           1   3.0776258173728796E-002
 Born           2   6.1173230815705557E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7741561327024042     
 Born           1   3.0776258173727165E-002
 Born           2   6.1173230827966135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7741565700107191     
 Born           1   3.1143670479350297E-002
 Born           2   6.3978236877983242E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.584536363617547     
 Born           1   2.8526540625959038E-002
 Born           2   4.7518193590181613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8421868359588736     
 Born           1   3.1031381133034826E-002
 Born           2   6.4122698561920827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7499864775221372     
 Born           1   3.0659544869260640E-002
 Born           2   6.1278704870027965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7500619884335609     
 Born           1   3.0659544869261136E-002
 Born           2   6.1278704871297959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4998930113346436     
 Born           1   3.0659544869260841E-002
 Born           2   6.1278704884283055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7500625502231637     
 Born           1   3.1031381133044600E-002
 Born           2   6.4122698556745225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5000484659396363     
 Born           1   3.0659544869262395E-002
 Born           2   6.1278704859710318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5000465940067964     
 Born           1   3.0659544869255467E-002
 Born           2   6.1278704887506646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5000471557920281     
 Born           1   3.1031381133036450E-002
 Born           2   6.4122698559316587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7499864775221214     
 Born           1   3.0659544869262277E-002
 Born           2   6.1278704865758187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4998930113346094     
 Born           1   3.0659544869262367E-002
 Born           2   6.1278704872130612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7500619884335600     
 Born           1   3.0659544869261840E-002
 Born           2   6.1278704877469847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7500625502231497     
 Born           1   3.1031381133038438E-002
 Born           2   6.4122698560884275E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1047.7796666296438     
 Born           1   2.8526540625959038E-002
 Born           2   4.7518193590181613E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.2176854567933439     
 Born           1   3.1031381133034826E-002
 Born           2   6.4122698561920827E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7499864775221372     
 Born           1   3.0659544869260640E-002
 Born           2   6.1278704870027965E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7500619884335609     
 Born           1   3.0659544869261136E-002
 Born           2   6.1278704871297959E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4998930113346436     
 Born           1   3.0659544869260841E-002
 Born           2   6.1278704884283055E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7500625502231637     
 Born           1   3.1031381133044600E-002
 Born           2   6.4122698556745225E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5000484659396363     
 Born           1   3.0659544869262395E-002
 Born           2   6.1278704859710318E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5000465940067964     
 Born           1   3.0659544869255467E-002
 Born           2   6.1278704887506646E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5000471557920281     
 Born           1   3.1031381133036450E-002
 Born           2   6.4122698559316587E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7499864775221214     
 Born           1   3.0659544869262277E-002
 Born           2   6.1278704865758187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4998930113346094     
 Born           1   3.0659544869262367E-002
 Born           2   6.1278704872130612E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7500619884335600     
 Born           1   3.0659544869261840E-002
 Born           2   6.1278704877469847E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7500625502231497     
 Born           1   3.1031381133038438E-002
 Born           2   6.4122698560884275E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.481297598065545     
 Born           1   2.8390990014825451E-002
 Born           2   4.7479367599120066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9407514816489893     
 Born           1   3.0918143766470129E-002
 Born           2   6.4330661463999909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7380220506749375     
 Born           1   3.0540893254730854E-002
 Born           2   6.1439037034895664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7233307447412762     
 Born           1   3.0540893254727138E-002
 Born           2   6.1439037041217362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4770140676120898     
 Born           1   3.0540893254724019E-002
 Born           2   6.1439037040821913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7389920170173292     
 Born           1   3.0918143766466590E-002
 Born           2   6.4330661468748850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4465858578342159     
 Born           1   3.0540893254724654E-002
 Born           2   6.1439037033082227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4770140676120307     
 Born           1   3.0540893254724602E-002
 Born           2   6.1439037043089847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4465845639977193     
 Born           1   3.0918143766473737E-002
 Born           2   6.4330661462739646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7380220506749007     
 Born           1   3.0540893254732072E-002
 Born           2   6.1439037032486607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4770140676120778     
 Born           1   3.0540893254729338E-002
 Born           2   6.1439037039223352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7233307447412760     
 Born           1   3.0540893254731784E-002
 Born           2   6.1439037033714480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7389920170172974     
 Born           1   3.0918143766468953E-002
 Born           2   6.4330661464477216E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1034.8471242010146     
 Born           1   2.8390990014825451E-002
 Born           2   4.7479367599120066E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.3125473161126333     
 Born           1   3.0918143766470129E-002
 Born           2   6.4330661463999909E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7380220506749375     
 Born           1   3.0540893254730854E-002
 Born           2   6.1439037034895664E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7233307447412762     
 Born           1   3.0540893254727138E-002
 Born           2   6.1439037041217362E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4770140676120898     
 Born           1   3.0540893254724019E-002
 Born           2   6.1439037040821913E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7389920170173292     
 Born           1   3.0918143766466590E-002
 Born           2   6.4330661468748850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4465858578342159     
 Born           1   3.0540893254724654E-002
 Born           2   6.1439037033082227E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4770140676120307     
 Born           1   3.0540893254724602E-002
 Born           2   6.1439037043089847E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4465845639977193     
 Born           1   3.0918143766473737E-002
 Born           2   6.4330661462739646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7380220506749007     
 Born           1   3.0540893254732072E-002
 Born           2   6.1439037032486607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4770140676120778     
 Born           1   3.0540893254729338E-002
 Born           2   6.1439037039223352E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7233307447412760     
 Born           1   3.0540893254731784E-002
 Born           2   6.1439037033714480E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7389920170172974     
 Born           1   3.0918143766468953E-002
 Born           2   6.4330661464477216E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   18.057385728753008     
 Born           1   2.8256138041176992E-002
 Born           2   4.7469848754272054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0593700197434490     
 Born           1   3.0810922023193146E-002
 Born           2   6.4619639473550067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7456776635755153     
 Born           1   3.0427138510223540E-002
 Born           2   6.1670612596975301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6944115340058352     
 Born           1   3.0427138510228009E-002
 Born           2   6.1670612581917210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4923332560010665     
 Born           1   3.0427138510204496E-002
 Born           2   6.1670612594531211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7466555925188667     
 Born           1   3.0810922023205328E-002
 Born           2   6.4619639464026489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3887473182516294     
 Born           1   3.0427138510226531E-002
 Born           2   6.1670612592239424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4923332560010039     
 Born           1   3.0427138510227970E-002
 Born           2   6.1670612582569940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3887460420620865     
 Born           1   3.0810922023202479E-002
 Born           2   6.4619639464958469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7456776635754778     
 Born           1   3.0427138510224258E-002
 Born           2   6.1670612584438956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4923332560010505     
 Born           1   3.0427138510229206E-002
 Born           2   6.1670612587784289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6944115340058350     
 Born           1   3.0427138510212882E-002
 Born           2   6.1670612591271245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7466555925188356     
 Born           1   3.0810922023191935E-002
 Born           2   6.4619639471537909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1021.1391506607639     
 Born           1   2.8256138041176992E-002
 Born           2   4.7469848754272054E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4268351984322125     
 Born           1   3.0810922023193146E-002
 Born           2   6.4619639473550067E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7456776635755153     
 Born           1   3.0427138510223540E-002
 Born           2   6.1670612596975301E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6944115340058352     
 Born           1   3.0427138510228009E-002
 Born           2   6.1670612581917210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4923332560010665     
 Born           1   3.0427138510204496E-002
 Born           2   6.1670612594531211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7466555925188667     
 Born           1   3.0810922023205328E-002
 Born           2   6.4619639464026489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3887473182516294     
 Born           1   3.0427138510226531E-002
 Born           2   6.1670612592239424E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4923332560010039     
 Born           1   3.0427138510227970E-002
 Born           2   6.1670612582569940E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3887460420620865     
 Born           1   3.0810922023202479E-002
 Born           2   6.4619639464958469E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7456776635754778     
 Born           1   3.0427138510224258E-002
 Born           2   6.1670612584438956E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4923332560010505     
 Born           1   3.0427138510229206E-002
 Born           2   6.1670612587784289E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6944115340058350     
 Born           1   3.0427138510212882E-002
 Born           2   6.1670612591271245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7466555925188356     
 Born           1   3.0810922023191935E-002
 Born           2   6.4619639471537909E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   19.331667382659006     
 Born           1   2.8128526330519189E-002
 Born           2   4.7501834447973973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2004013735449357     
 Born           1   3.0717136375449820E-002
 Born           2   6.5009017183505202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7560703882712607     
 Born           1   3.0325555248691596E-002
 Born           2   6.1991504636105374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6637442212659292     
 Born           1   3.0325555248699995E-002
 Born           2   6.1991504632498762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5131287520948504     
 Born           1   3.0325555248691113E-002
 Born           2   6.1991504644206438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7570583639334560     
 Born           1   3.0717136375451301E-002
 Born           2   6.5009017192232989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3274125832439241     
 Born           1   3.0325555248689341E-002
 Born           2   6.1991504646096825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5131287520947847     
 Born           1   3.0325555248697043E-002
 Born           2   6.1991504638569372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3274113257723710     
 Born           1   3.0717136375444935E-002
 Born           2   6.5009017183083570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7560703882712212     
 Born           1   3.0325555248697664E-002
 Born           2   6.1991504639513103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5131287520948353     
 Born           1   3.0325555248693483E-002
 Born           2   6.1991504646372186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6637442212659301     
 Born           1   3.0325555248697931E-002
 Born           2   6.1991504640217089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7570583639334241     
 Born           1   3.0717136375445524E-002
 Born           2   6.5009017194146769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1006.9781319735109     
 Born           1   2.8128526330519189E-002
 Born           2   4.7501834447973973E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5627914562018752     
 Born           1   3.0717136375449820E-002
 Born           2   6.5009017183505202E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7560703882712607     
 Born           1   3.0325555248691596E-002
 Born           2   6.1991504636105374E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6637442212659292     
 Born           1   3.0325555248699995E-002
 Born           2   6.1991504632498762E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5131287520948504     
 Born           1   3.0325555248691113E-002
 Born           2   6.1991504644206438E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7570583639334560     
 Born           1   3.0717136375451301E-002
 Born           2   6.5009017192232989E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3274125832439241     
 Born           1   3.0325555248689341E-002
 Born           2   6.1991504646096825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5131287520947847     
 Born           1   3.0325555248697043E-002
 Born           2   6.1991504638569372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3274113257723710     
 Born           1   3.0717136375444935E-002
 Born           2   6.5009017183083570E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7560703882712212     
 Born           1   3.0325555248697664E-002
 Born           2   6.1991504639513103E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5131287520948353     
 Born           1   3.0325555248693483E-002
 Born           2   6.1991504646372186E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6637442212659301     
 Born           1   3.0325555248697931E-002
 Born           2   6.1991504640217089E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7570583639334241     
 Born           1   3.0717136375445524E-002
 Born           2   6.5009017194146769E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.353253165594971     
 Born           1   2.8014730005824443E-002
 Born           2   4.7587901468379440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3660660722864062     
 Born           1   3.0644342234917875E-002
 Born           2   6.5519493801690978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7697739269295893     
 Born           1   3.0243538945334197E-002
 Born           2   6.2420928479738666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6317207243502272     
 Born           1   3.0243538945327570E-002
 Born           2   6.2420928490906653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5405483297412550     
 Born           1   3.0243538945344876E-002
 Born           2   6.2420928485366786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7707744029423653     
 Born           1   3.0644342234914621E-002
 Born           2   6.5519493805612361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2633654961926828     
 Born           1   3.0243538945340140E-002
 Born           2   6.2420928469152502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5405483297411906     
 Born           1   3.0243538945343401E-002
 Born           2   6.2420928480679387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2633642582818720     
 Born           1   3.0644342234902019E-002
 Born           2   6.5519493820863399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7697739269295507     
 Born           1   3.0243538945330231E-002
 Born           2   6.2420928490174640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5405483297412403     
 Born           1   3.0243538945328437E-002
 Born           2   6.2420928482281215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6317207243502263     
 Born           1   3.0243538945342995E-002
 Born           2   6.2420928480020395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7707744029423311     
 Born           1   3.0644342234919172E-002
 Born           2   6.5519493806272274E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   992.68283266985577     
 Born           1   2.8014730005824443E-002
 Born           2   4.7587901468379440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7224468344707242     
 Born           1   3.0644342234917875E-002
 Born           2   6.5519493801690978E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7697739269295893     
 Born           1   3.0243538945334197E-002
 Born           2   6.2420928479738666E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6317207243502272     
 Born           1   3.0243538945327570E-002
 Born           2   6.2420928490906653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5405483297412550     
 Born           1   3.0243538945344876E-002
 Born           2   6.2420928485366786E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7707744029423653     
 Born           1   3.0644342234914621E-002
 Born           2   6.5519493805612361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2633654961926828     
 Born           1   3.0243538945340140E-002
 Born           2   6.2420928469152502E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5405483297411906     
 Born           1   3.0243538945343401E-002
 Born           2   6.2420928480679387E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2633642582818720     
 Born           1   3.0644342234902019E-002
 Born           2   6.5519493820863399E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7697739269295507     
 Born           1   3.0243538945330231E-002
 Born           2   6.2420928490174640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5405483297412403     
 Born           1   3.0243538945328437E-002
 Born           2   6.2420928482281215E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6317207243502263     
 Born           1   3.0243538945342995E-002
 Born           2   6.2420928480020395E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7707744029423311     
 Born           1   3.0644342234919172E-002
 Born           2   6.5519493806272274E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   21.208615042828647     
 Born           1   2.7920878295901477E-002
 Born           2   4.7740179688721957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5578481985614472     
 Born           1   3.0599732550061310E-002
 Born           2   6.6172082768792257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7873722134432757     
 Born           1   3.0188115687309478E-002
 Born           2   6.2978276748569027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5986304021542335     
 Born           1   3.0188115687307705E-002
 Born           2   6.2978276752610093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5757602423959343     
 Born           1   3.0188115687305381E-002
 Born           2   6.2978276744664178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7883880291095795     
 Born           1   3.0599732550078029E-002
 Born           2   6.6172082761535014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1971847865810230     
 Born           1   3.0188115687321659E-002
 Born           2   6.2978276755766435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5757602423958681     
 Born           1   3.0188115687307251E-002
 Born           2   6.2978276748901620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1971835689227412     
 Born           1   3.0599732550078966E-002
 Born           2   6.6172082756924498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7873722134432390     
 Born           1   3.0188115687307320E-002
 Born           2   6.2978276747457056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5757602423959187     
 Born           1   3.0188115687315772E-002
 Born           2   6.2978276750371364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5986304021542337     
 Born           1   3.0188115687304631E-002
 Born           2   6.2978276750935000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7883880291095460     
 Born           1   3.0599732550063031E-002
 Born           2   6.6172082768472295E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   978.54977235052820     
 Born           1   2.7920878295901477E-002
 Born           2   4.7740179688721957E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9069882330973629     
 Born           1   3.0599732550061310E-002
 Born           2   6.6172082768792257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7873722134432757     
 Born           1   3.0188115687309478E-002
 Born           2   6.2978276748569027E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5986304021542335     
 Born           1   3.0188115687307705E-002
 Born           2   6.2978276752610093E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5757602423959343     
 Born           1   3.0188115687305381E-002
 Born           2   6.2978276744664178E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7883880291095795     
 Born           1   3.0599732550078029E-002
 Born           2   6.6172082761535014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1971847865810230     
 Born           1   3.0188115687321659E-002
 Born           2   6.2978276755766435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5757602423958681     
 Born           1   3.0188115687307251E-002
 Born           2   6.2978276748901620E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1971835689227412     
 Born           1   3.0599732550078966E-002
 Born           2   6.6172082756924498E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7873722134432390     
 Born           1   3.0188115687307320E-002
 Born           2   6.2978276747457056E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5757602423959187     
 Born           1   3.0188115687315772E-002
 Born           2   6.2978276750371364E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5986304021542337     
 Born           1   3.0188115687304631E-002
 Born           2   6.2978276750935000E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7883880291095460     
 Born           1   3.0599732550063031E-002
 Born           2   6.6172082768472295E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   22.026096380673483     
 Born           1   2.7851912611836688E-002
 Born           2   4.7969003103787139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7753730189862198     
 Born           1   3.0589359110828492E-002
 Born           2   6.6986360399425918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8094121812079937     
 Born           1   3.0165177263679024E-002
 Born           2   6.3681450967618272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5645840715610033     
 Born           1   3.0165177263683708E-002
 Born           2   6.3681450967441059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6198587320459081     
 Born           1   3.0165177263675767E-002
 Born           2   6.3681450971892387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8104465510278849     
 Born           1   3.0589359110828364E-002
 Born           2   6.6986360396941144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1375705551485131     
 Born           1   3.0165177263674618E-002
 Born           2   6.3681450970822970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6198587320458393     
 Born           1   3.0165177263680704E-002
 Born           2   6.3681450969206262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1373705963678424     
 Born           1   3.0589359110830321E-002
 Born           2   6.6986360393989674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8094121812079569     
 Born           1   3.0165177263681953E-002
 Born           2   6.3681450971728198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6198587320458917     
 Born           1   3.0165177263675048E-002
 Born           2   6.3681450971781920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5645840715610040     
 Born           1   3.0165177263680759E-002
 Born           2   6.3681450970474481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8104465510278525     
 Born           1   3.0589359110827996E-002
 Born           2   6.6986360398722393E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   964.82747242459300     
 Born           1   2.7851912611836688E-002
 Born           2   4.7969003103787139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1155939612109931     
 Born           1   3.0589359110828492E-002
 Born           2   6.6986360399425918E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8094121812079937     
 Born           1   3.0165177263679024E-002
 Born           2   6.3681450967618272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5645840715610033     
 Born           1   3.0165177263683708E-002
 Born           2   6.3681450967441059E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6198587320459081     
 Born           1   3.0165177263675767E-002
 Born           2   6.3681450971892387E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8104465510278849     
 Born           1   3.0589359110828364E-002
 Born           2   6.6986360396941144E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1375705551485131     
 Born           1   3.0165177263674618E-002
 Born           2   6.3681450970822970E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6198587320458393     
 Born           1   3.0165177263680704E-002
 Born           2   6.3681450969206262E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1373705963678424     
 Born           1   3.0589359110830321E-002
 Born           2   6.6986360393989674E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8094121812079569     
 Born           1   3.0165177263681953E-002
 Born           2   6.3681450971728198E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6198587320458917     
 Born           1   3.0165177263675048E-002
 Born           2   6.3681450971781920E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5645840715610040     
 Born           1   3.0165177263680759E-002
 Born           2   6.3681450970474481E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8104465510278525     
 Born           1   3.0589359110827996E-002
 Born           2   6.6986360398722393E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.967348918344058     
 Born           1   2.7810440934436780E-002
 Born           2   4.8280738910374143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352947242827240     
 Born           1   3.0616918003178388E-002
 Born           2   6.7977498953902449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8363233142180366     
 Born           1   3.0178291389776946E-002
 Born           2   6.4544058025077308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5784727512150163     
 Born           1   3.0178291389774972E-002
 Born           2   6.4544058040841607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6737030841309135     
 Born           1   3.0178291389777987E-002
 Born           2   6.4544058023635956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8373797701445387     
 Born           1   3.0616918003183221E-002
 Born           2   6.7977498945700175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1848868683156688     
 Born           1   3.0178291389772703E-002
 Born           2   6.4544058030668077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6737030841308487     
 Born           1   3.0178291389770903E-002
 Born           2   6.4544058035173452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1846834708942482     
 Born           1   3.0616918003184366E-002
 Born           2   6.7977498953569044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8363233142179984     
 Born           1   3.0178291389770007E-002
 Born           2   6.4544058038417548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6737030841308975     
 Born           1   3.0178291389776405E-002
 Born           2   6.4544058025361084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5784727512150336     
 Born           1   3.0178291389768557E-002
 Born           2   6.4544058032774560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8373797701445038     
 Born           1   3.0616918003183509E-002
 Born           2   6.7977498951732595E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   951.67997283371460     
 Born           1   2.7810440934436780E-002
 Born           2   4.8280738910374143E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3434866912442240     
 Born           1   3.0616918003178388E-002
 Born           2   6.7977498953902449E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8363233142180366     
 Born           1   3.0178291389776946E-002
 Born           2   6.4544058025077308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5784727512150163     
 Born           1   3.0178291389774972E-002
 Born           2   6.4544058040841607E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6737030841309135     
 Born           1   3.0178291389777987E-002
 Born           2   6.4544058023635956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8373797701445387     
 Born           1   3.0616918003183221E-002
 Born           2   6.7977498945700175E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1848868683156688     
 Born           1   3.0178291389772703E-002
 Born           2   6.4544058030668077E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6737030841308487     
 Born           1   3.0178291389770903E-002
 Born           2   6.4544058035173452E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1846834708942482     
 Born           1   3.0616918003184366E-002
 Born           2   6.7977498953569044E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8363233142179984     
 Born           1   3.0178291389770007E-002
 Born           2   6.4544058038417548E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6737030841308975     
 Born           1   3.0178291389776405E-002
 Born           2   6.4544058025361084E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5784727512150336     
 Born           1   3.0178291389768557E-002
 Born           2   6.4544058032774560E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8373797701445038     
 Born           1   3.0616918003183509E-002
 Born           2   6.7977498951732595E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.187203707986558     
 Born           1   2.7795007746246089E-002
 Born           2   4.8674399156303410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5906223609822181     
 Born           1   3.0681897035199700E-002
 Born           2   6.9151431305243462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8682857961036652     
 Born           1   3.0226891162817016E-002
 Born           2   6.5570872585813742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6067049217239511     
 Born           1   3.0226891162822331E-002
 Born           2   6.5570872581975260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7376538457893109     
 Born           1   3.0226891162821071E-002
 Born           2   6.5570872575330374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693680499698802     
 Born           1   3.0681897035194312E-002
 Born           2   6.9151431310169874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2410319999606605     
 Born           1   3.0226891162802538E-002
 Born           2   6.5570872594496399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7376538457892354     
 Born           1   3.0226891162818501E-002
 Born           2   6.5570872577007811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2408245539880247     
 Born           1   3.0681897035198167E-002
 Born           2   6.9151431307892561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8682857961036232     
 Born           1   3.0226891162816634E-002
 Born           2   6.5570872587385510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7376538457892949     
 Born           1   3.0226891162818011E-002
 Born           2   6.5570872580259117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6067049217239660     
 Born           1   3.0226891162821800E-002
 Born           2   6.5570872574208049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8693680499698464     
 Born           1   3.0681897035203815E-002
 Born           2   6.9151431308376685E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   939.13533517570920     
 Born           1   2.7795007746246089E-002
 Born           2   4.8674399156303410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5906223609822181     
 Born           1   3.0681897035199700E-002
 Born           2   6.9151431305243462E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8682857961036652     
 Born           1   3.0226891162817016E-002
 Born           2   6.5570872585813742E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6067049217239511     
 Born           1   3.0226891162822331E-002
 Born           2   6.5570872581975260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7376538457893109     
 Born           1   3.0226891162821071E-002
 Born           2   6.5570872575330374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8693680499698802     
 Born           1   3.0681897035194312E-002
 Born           2   6.9151431310169874E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2410319999606605     
 Born           1   3.0226891162802538E-002
 Born           2   6.5570872594496399E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7376538457892354     
 Born           1   3.0226891162818501E-002
 Born           2   6.5570872577007811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2408245539880247     
 Born           1   3.0681897035198167E-002
 Born           2   6.9151431307892561E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8682857961036232     
 Born           1   3.0226891162816634E-002
 Born           2   6.5570872587385510E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7376538457892949     
 Born           1   3.0226891162818011E-002
 Born           2   6.5570872580259117E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6067049217239660     
 Born           1   3.0226891162821800E-002
 Born           2   6.5570872574208049E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8693680499698464     
 Born           1   3.0681897035203815E-002
 Born           2   6.9151431308376685E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.389137030771764     
 Born           1   2.7797605235096275E-002
 Born           2   4.9136610741894841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2560298363672606     
 Born           1   3.0776877493803038E-002
 Born           2   7.0497374881348362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9050254471348258     
 Born           1   3.0303643955377872E-002
 Born           2   6.6750861167297177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6391241419407370     
 Born           1   3.0303643955374916E-002
 Born           2   6.6750861172612601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8111625725594065     
 Born           1   3.0303643955374316E-002
 Born           2   6.6750861168331439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9061371257749589     
 Born           1   3.0776877493807010E-002
 Born           2   7.0497374876266178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3055354328989481     
 Born           1   3.0303643955371426E-002
 Born           2   6.6750861186863327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8111625725593341     
 Born           1   3.0303643955374673E-002
 Born           2   6.6750861172321926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3053233546949676     
 Born           1   3.0776877493801702E-002
 Born           2   7.0497374879895938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9050254471347834     
 Born           1   3.0303643955369528E-002
 Born           2   6.6750861175786508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8111625725593918     
 Born           1   3.0303643955373466E-002
 Born           2   6.6750861169717767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6391241419407541     
 Born           1   3.0303643955366860E-002
 Born           2   6.6750861169836284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9061371257749238     
 Born           1   3.0776877493806882E-002
 Born           2   7.0497374883243547E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   927.01517594225322     
 Born           1   2.7797605235096275E-002
 Born           2   4.9136610741894841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2560298363672606     
 Born           1   3.0776877493803038E-002
 Born           2   7.0497374881348362E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9050254471348258     
 Born           1   3.0303643955377872E-002
 Born           2   6.6750861167297177E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6391241419407370     
 Born           1   3.0303643955374916E-002
 Born           2   6.6750861172612601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8111625725594065     
 Born           1   3.0303643955374316E-002
 Born           2   6.6750861168331439E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9061371257749589     
 Born           1   3.0776877493807010E-002
 Born           2   7.0497374876266178E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3055354328989481     
 Born           1   3.0303643955371426E-002
 Born           2   6.6750861186863327E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8111625725593341     
 Born           1   3.0303643955374673E-002
 Born           2   6.6750861172321926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3053233546949676     
 Born           1   3.0776877493801702E-002
 Born           2   7.0497374879895938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9050254471347834     
 Born           1   3.0303643955369528E-002
 Born           2   6.6750861175786508E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8111625725593918     
 Born           1   3.0303643955373466E-002
 Born           2   6.6750861169717767E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6391241419407541     
 Born           1   3.0303643955366860E-002
 Born           2   6.6750861169836284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9061371257749238     
 Born           1   3.0776877493806882E-002
 Born           2   7.0497374883243547E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.994492557112757     
 Born           1   2.7800406900202478E-002
 Born           2   4.9634753967314281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0426003440056597     
 Born           1   3.0883921793082136E-002
 Born           2   7.1977137190660991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455190214373268     
 Born           1   3.0390938107070959E-002
 Born           2   6.8047262885922985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6748543994976792     
 Born           1   3.0390938107076385E-002
 Born           2   6.8047262877998877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8921822350853614     
 Born           1   3.0390938107071476E-002
 Born           2   6.8047262887471429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9466632140811546     
 Born           1   3.0883921793080346E-002
 Born           2   7.1977137187495852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3766253252305081     
 Born           1   3.0390938107075070E-002
 Born           2   6.8047262881170954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8921822350852899     
 Born           1   3.0390938107072205E-002
 Born           2   6.8047262889871690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3764081416648928     
 Born           1   3.0883921793079180E-002
 Born           2   7.1977137191345190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9455190214372866     
 Born           1   3.0390938107067670E-002
 Born           2   6.8047262889946297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8921822350853481     
 Born           1   3.0390938107074841E-002
 Born           2   6.8047262882076168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6748543994976945     
 Born           1   3.0390938107072052E-002
 Born           2   6.8047262893897008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9466632140811186     
 Born           1   3.0883921793076623E-002
 Born           2   7.1977137191149980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   914.84591923136827     
 Born           1   2.7800406900202478E-002
 Born           2   4.9634753967314281E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0426003440056597     
 Born           1   3.0883921793082136E-002
 Born           2   7.1977137190660991E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9455190214373268     
 Born           1   3.0390938107070959E-002
 Born           2   6.8047262885922985E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6748543994976792     
 Born           1   3.0390938107076385E-002
 Born           2   6.8047262877998877E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8921822350853614     
 Born           1   3.0390938107071476E-002
 Born           2   6.8047262887471429E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9466632140811546     
 Born           1   3.0883921793080346E-002
 Born           2   7.1977137187495852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3766253252305081     
 Born           1   3.0390938107075070E-002
 Born           2   6.8047262881170954E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8921822350852899     
 Born           1   3.0390938107072205E-002
 Born           2   6.8047262889871690E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3764081416648928     
 Born           1   3.0883921793079180E-002
 Born           2   7.1977137191345190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9455190214372866     
 Born           1   3.0390938107067670E-002
 Born           2   6.8047262889946297E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8921822350853481     
 Born           1   3.0390938107074841E-002
 Born           2   6.8047262882076168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6748543994976945     
 Born           1   3.0390938107072052E-002
 Born           2   6.8047262893897008E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9466632140811186     
 Born           1   3.0883921793076623E-002
 Born           2   7.1977137191149980E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.533425403356972     
 Born           1   2.7772205363321097E-002
 Born           2   5.0108957168823844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9512061106694860     
 Born           1   3.0970463607514962E-002
 Born           2   7.3511694885670186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9876237205142131     
 Born           1   3.0456902002164932E-002
 Born           2   6.9385234789196752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7120518990655242     
 Born           1   3.0456902002170706E-002
 Born           2   6.9385234786585072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9764260018257604     
 Born           1   3.0456902002162434E-002
 Born           2   6.9385234790231908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9888022818471023     
 Born           1   3.0970463607512697E-002
 Born           2   7.3511694889245695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4505830756352127     
 Born           1   3.0456902002165189E-002
 Born           2   6.9385234785480785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9764260018256810     
 Born           1   3.0456902002176330E-002
 Born           2   6.9385234782263266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4503605514670626     
 Born           1   3.0970463607514331E-002
 Born           2   7.3511694887643691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9876237205141694     
 Born           1   3.0456902002173086E-002
 Born           2   6.9385234782236025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9764260018257414     
 Born           1   3.0456902002169110E-002
 Born           2   6.9385234782495854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7120518990655391     
 Born           1   3.0456902002165675E-002
 Born           2   6.9385234789599208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9888022818470632     
 Born           1   3.0970463607512048E-002
 Born           2   7.3511694887101875E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   901.76908631734932     
 Born           1   2.7772205363321097E-002
 Born           2   5.0108957168823844E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9512061106694860     
 Born           1   3.0970463607514962E-002
 Born           2   7.3511694885670186E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9876237205142131     
 Born           1   3.0456902002164932E-002
 Born           2   6.9385234789196752E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7120518990655242     
 Born           1   3.0456902002170706E-002
 Born           2   6.9385234786585072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9764260018257604     
 Born           1   3.0456902002162434E-002
 Born           2   6.9385234790231908E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9888022818471023     
 Born           1   3.0970463607512697E-002
 Born           2   7.3511694889245695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4505830756352127     
 Born           1   3.0456902002165189E-002
 Born           2   6.9385234785480785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9764260018256810     
 Born           1   3.0456902002176330E-002
 Born           2   6.9385234782263266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4503605514670626     
 Born           1   3.0970463607514331E-002
 Born           2   7.3511694887643691E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9876237205141694     
 Born           1   3.0456902002173086E-002
 Born           2   6.9385234782236025E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9764260018257414     
 Born           1   3.0456902002169110E-002
 Born           2   6.9385234782495854E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7120518990655391     
 Born           1   3.0456902002165675E-002
 Born           2   6.9385234789599208E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9888022818470632     
 Born           1   3.0970463607512048E-002
 Born           2   7.3511694887101875E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.744381579219656     
 Born           1   2.7666128105713197E-002
 Born           2   5.0465721451007949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9627585119993469     
 Born           1   3.0986218226650129E-002
 Born           2   7.4968370981974935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0277241815259850     
 Born           1   3.0452446368526721E-002
 Born           2   7.0640224125303631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7475971473258007     
 Born           1   3.0452446368529243E-002
 Born           2   7.0640224120816891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0566609661211457     
 Born           1   3.0452446368519626E-002
 Born           2   7.0640224125984917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0289367852554321     
 Born           1   3.0986218226649452E-002
 Born           2   7.4968370987659041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5211269743871338     
 Born           1   3.0452446368525798E-002
 Born           2   7.0640224123785043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0566609661210729     
 Born           1   3.0452446368530242E-002
 Born           2   7.0640224123240232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5208992816913844     
 Born           1   3.0986218226647204E-002
 Born           2   7.4968370981893105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0277241815259428     
 Born           1   3.0452446368524420E-002
 Born           2   7.0640224127271214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0566609661211324     
 Born           1   3.0452446368528792E-002
 Born           2   7.0640224130988889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7475971473258136     
 Born           1   3.0452446368530370E-002
 Born           2   7.0640224120732160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0289367852553943     
 Born           1   3.0986218226647894E-002
 Born           2   7.4968370992865041E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   886.50230256791747     
 Born           1   2.7666128105713197E-002
 Born           2   5.0465721451007949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9627585119993469     
 Born           1   3.0986218226650129E-002
 Born           2   7.4968370981974935E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0277241815259850     
 Born           1   3.0452446368526721E-002
 Born           2   7.0640224125303631E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7475971473258007     
 Born           1   3.0452446368529243E-002
 Born           2   7.0640224120816891E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0566609661211457     
 Born           1   3.0452446368519626E-002
 Born           2   7.0640224125984917E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0289367852554321     
 Born           1   3.0986218226649452E-002
 Born           2   7.4968370987659041E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5211269743871338     
 Born           1   3.0452446368525798E-002
 Born           2   7.0640224123785043E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0566609661210729     
 Born           1   3.0452446368530242E-002
 Born           2   7.0640224123240232E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5208992816913844     
 Born           1   3.0986218226647204E-002
 Born           2   7.4968370981893105E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0277241815259428     
 Born           1   3.0452446368524420E-002
 Born           2   7.0640224127271214E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0566609661211324     
 Born           1   3.0452446368528792E-002
 Born           2   7.0640224130988889E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7475971473258136     
 Born           1   3.0452446368530370E-002
 Born           2   7.0640224120732160E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0289367852553943     
 Born           1   3.0986218226647894E-002
 Born           2   7.4968370992865041E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.107005815890602     
 Born           1   2.7421841198587333E-002
 Born           2   5.0579407199996823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.027247797948156     
 Born           1   3.0864376355320820E-002
 Born           2   7.6157085696452087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0606310802817971     
 Born           1   3.0312519385877385E-002
 Born           2   7.1635010857806747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7770027749678095     
 Born           1   3.0312519385876743E-002
 Born           2   7.1635010858444218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1225052388199854     
 Born           1   3.0312519385880390E-002
 Born           2   7.1635010848462646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0618741593466092     
 Born           1   3.0864376355316487E-002
 Born           2   7.6157085698969645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5792317840408350     
 Born           1   3.0312519385875904E-002
 Born           2   7.1635010845990638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1225052388199055     
 Born           1   3.0312519385878020E-002
 Born           2   7.1635010854413723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5789996864482285     
 Born           1   3.0864376355324200E-002
 Born           2   7.6157085699576880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0606310802817518     
 Born           1   3.0312519385883543E-002
 Born           2   7.1635010854786526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1225052388199703     
 Born           1   3.0312519385875720E-002
 Born           2   7.1635010854295870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7770027749678219     
 Born           1   3.0312519385881996E-002
 Born           2   7.1635010854060205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0618741593465710     
 Born           1   3.0864376355319047E-002
 Born           2   7.6157085692365567E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   867.44494048623005     
 Born           1   2.7421841198587333E-002
 Born           2   5.0579407199996823E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.027247797948156     
 Born           1   3.0864376355320820E-002
 Born           2   7.6157085696452087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0606310802817971     
 Born           1   3.0312519385877385E-002
 Born           2   7.1635010857806747E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7770027749678095     
 Born           1   3.0312519385876743E-002
 Born           2   7.1635010858444218E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1225052388199854     
 Born           1   3.0312519385880390E-002
 Born           2   7.1635010848462646E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0618741593466092     
 Born           1   3.0864376355316487E-002
 Born           2   7.6157085698969645E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5792317840408350     
 Born           1   3.0312519385875904E-002
 Born           2   7.1635010845990638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1225052388199055     
 Born           1   3.0312519385878020E-002
 Born           2   7.1635010854413723E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5789996864482285     
 Born           1   3.0864376355324200E-002
 Born           2   7.6157085699576880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0606310802817518     
 Born           1   3.0312519385883543E-002
 Born           2   7.1635010854786526E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1225052388199703     
 Born           1   3.0312519385875720E-002
 Born           2   7.1635010854295870E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7770027749678219     
 Born           1   3.0312519385881996E-002
 Born           2   7.1635010854060205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0618741593465710     
 Born           1   3.0864376355319047E-002
 Born           2   7.6157085692365567E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.806726214615900     
 Born           1   2.6976436376907748E-002
 Born           2   5.0310599878655272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.058304260310562     
 Born           1   3.0531678131349362E-002
 Born           2   7.6849460685662085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0801062659655800     
 Born           1   2.9966045740010702E-002
 Born           2   7.2158207432832165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7948618441149176     
 Born           1   2.9966045740013079E-002
 Born           2   7.2158207432589900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1614784810900778     
 Born           1   2.9966045740013124E-002
 Born           2   7.2158207435873514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0813722161030630     
 Born           1   3.0531678131353962E-002
 Born           2   7.6849460687805485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6140367886148987     
 Born           1   2.9966045740010546E-002
 Born           2   7.2158207437425265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1614784810899961     
 Born           1   2.9966045740015632E-002
 Born           2   7.2158207431780909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6138017699185090     
 Born           1   3.0531678131343196E-002
 Born           2   7.6849460694266517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0801062659655352     
 Born           1   2.9966045740011705E-002
 Born           2   7.2158207436185575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1614784810900654     
 Born           1   2.9966045740010282E-002
 Born           2   7.2158207438309852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7948618441149313     
 Born           1   2.9966045740010782E-002
 Born           2   7.2158207438329679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0813722161030226     
 Born           1   3.0531678131350101E-002
 Born           2   7.6849460688092257E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   843.03328766915195     
 Born           1   2.6976436376907748E-002
 Born           2   5.0310599878655272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.058304260310562     
 Born           1   3.0531678131349362E-002
 Born           2   7.6849460685662085E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0801062659655800     
 Born           1   2.9966045740010702E-002
 Born           2   7.2158207432832165E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7948618441149176     
 Born           1   2.9966045740013079E-002
 Born           2   7.2158207432589900E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1614784810900778     
 Born           1   2.9966045740013124E-002
 Born           2   7.2158207435873514E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0813722161030630     
 Born           1   3.0531678131353962E-002
 Born           2   7.6849460687805485E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6140367886148987     
 Born           1   2.9966045740010546E-002
 Born           2   7.2158207437425265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1614784810899961     
 Born           1   2.9966045740015632E-002
 Born           2   7.2158207431780909E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6138017699185090     
 Born           1   3.0531678131343196E-002
 Born           2   7.6849460694266517E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0801062659655352     
 Born           1   2.9966045740011705E-002
 Born           2   7.2158207436185575E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1614784810900654     
 Born           1   2.9966045740010282E-002
 Born           2   7.2158207438309852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7948618441149313     
 Born           1   2.9966045740010782E-002
 Born           2   7.2158207438329679E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0813722161030226     
 Born           1   3.0531678131350101E-002
 Born           2   7.6849460688092257E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.821684968577600     
 Born           1   2.6285611320976739E-002
 Born           2   4.9546564457377767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.943914671745917     
 Born           1   2.9929993867547411E-002
 Born           2   7.6832162222667305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0803199051150845     
 Born           1   2.9357059444048650E-002
 Born           2   7.2014549416274918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7961032488175701     
 Born           1   2.9357059444047616E-002
 Born           2   7.2014549416518403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1619170516277455     
 Born           1   2.9357059444050274E-002
 Born           2   7.2014549415020957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0815971476784019     
 Born           1   2.9929993867541353E-002
 Born           2   7.6832162234124611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6153758120104778     
 Born           1   2.9357059444052952E-002
 Born           2   7.2014549410227157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1619170516276638     
 Born           1   2.9357059444056411E-002
 Born           2   7.2014549415991806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6151400419677957     
 Born           1   2.9929993867550020E-002
 Born           2   7.6832162227946963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0803199051150414     
 Born           1   2.9357059444054243E-002
 Born           2   7.2014549415338398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1619170516277313     
 Born           1   2.9357059444042266E-002
 Born           2   7.2014549417714617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7961032488175823     
 Born           1   2.9357059444051592E-002
 Born           2   7.2014549418341814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0815971476783619     
 Born           1   2.9929993867546537E-002
 Born           2   7.6832162226380996E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   812.35811331028106     
 Born           1   2.6285611320976739E-002
 Born           2   4.9546564457377767E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.943914671745917     
 Born           1   2.9929993867547411E-002
 Born           2   7.6832162222667305E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0803199051150845     
 Born           1   2.9357059444048650E-002
 Born           2   7.2014549416274918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7961032488175701     
 Born           1   2.9357059444047616E-002
 Born           2   7.2014549416518403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1619170516277455     
 Born           1   2.9357059444050274E-002
 Born           2   7.2014549415020957E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0815971476784019     
 Born           1   2.9929993867541353E-002
 Born           2   7.6832162234124611E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6153758120104778     
 Born           1   2.9357059444052952E-002
 Born           2   7.2014549410227157E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1619170516276638     
 Born           1   2.9357059444056411E-002
 Born           2   7.2014549415991806E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6151400419677957     
 Born           1   2.9929993867550020E-002
 Born           2   7.6832162227946963E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0803199051150414     
 Born           1   2.9357059444054243E-002
 Born           2   7.2014549415338398E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1619170516277313     
 Born           1   2.9357059444042266E-002
 Born           2   7.2014549417714617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7961032488175823     
 Born           1   2.9357059444051592E-002
 Born           2   7.2014549418341814E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0815971476783619     
 Born           1   2.9929993867546537E-002
 Born           2   7.6832162226380996E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   68.182616666223055     
 Born           1   2.5348499440791372E-002
 Born           2   4.8253233083029433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.578958669428090     
 Born           1   2.9044066277855819E-002
 Born           2   7.5986172963384203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0580095868190758     
 Born           1   2.8471729442948006E-002
 Born           2   7.1098742694027700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7778593730899004     
 Born           1   2.8471729442955007E-002
 Born           2   7.1098742691786112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1172935745531491     
 Born           1   2.8471729442952780E-002
 Born           2   7.1098742689247574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0592839890956065     
 Born           1   2.9044066277859930E-002
 Born           2   7.5986172949794189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5775328270960918     
 Born           1   2.8471729442939853E-002
 Born           2   7.1098742692648689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1172935745530683     
 Born           1   2.8471729442945851E-002
 Born           2   7.1098742698823031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5772988804722172     
 Born           1   2.9044066277858511E-002
 Born           2   7.5986172951129411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0580095868190336     
 Born           1   2.8471729442954695E-002
 Born           2   7.1098742692148425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1172935745531358     
 Born           1   2.8471729442950899E-002
 Born           2   7.1098742695167603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7778593730899106     
 Born           1   2.8471729442950764E-002
 Born           2   7.1098742693850284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0592839890955679     
 Born           1   2.9044066277858247E-002
 Born           2   7.5986172962364375E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   775.82223837609888     
 Born           1   2.5348499440791372E-002
 Born           2   4.8253233083029433E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.578958669428090     
 Born           1   2.9044066277855819E-002
 Born           2   7.5986172963384203E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0580095868190758     
 Born           1   2.8471729442948006E-002
 Born           2   7.1098742694027700E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7778593730899004     
 Born           1   2.8471729442955007E-002
 Born           2   7.1098742691786112E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1172935745531491     
 Born           1   2.8471729442952780E-002
 Born           2   7.1098742689247574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0592839890956065     
 Born           1   2.9044066277859930E-002
 Born           2   7.5986172949794189E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5775328270960918     
 Born           1   2.8471729442939853E-002
 Born           2   7.1098742692648689E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1172935745530683     
 Born           1   2.8471729442945851E-002
 Born           2   7.1098742698823031E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5772988804722172     
 Born           1   2.9044066277858511E-002
 Born           2   7.5986172951129411E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0580095868190336     
 Born           1   2.8471729442954695E-002
 Born           2   7.1098742692148425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1172935745531358     
 Born           1   2.8471729442950899E-002
 Born           2   7.1098742695167603E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7778593730899106     
 Born           1   2.8471729442950764E-002
 Born           2   7.1098742693850284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0592839890955679     
 Born           1   2.9044066277858247E-002
 Born           2   7.5986172962364375E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.329038283917001     
 Born           1   2.4220770616800533E-002
 Born           2   4.6508972620134628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.910691394557960     
 Born           1   2.7920013231831842E-002
 Born           2   7.4353139106101012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0142839745421925     
 Born           1   2.7356199044406188E-002
 Born           2   6.9456311033403237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7410342975112885     
 Born           1   2.7356199044400134E-002
 Born           2   6.9456311038446512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0298254670053693     
 Born           1   2.7356199044404342E-002
 Born           2   6.9456311037751714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0155414940186427     
 Born           1   2.7920013231843538E-002
 Born           2   7.4353139104550657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5023865538516712     
 Born           1   2.7356199044401404E-002
 Born           2   6.9456311036651439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0298254670052902     
 Born           1   2.7356199044397789E-002
 Born           2   6.9456311040855419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5021569174890148     
 Born           1   2.7920013231843909E-002
 Born           2   7.4353139105964308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0142839745421544     
 Born           1   2.7356199044406195E-002
 Born           2   6.9456311038563294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0298254670053604     
 Born           1   2.7356199044402764E-002
 Born           2   6.9456311038820399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7410342975112985     
 Born           1   2.7356199044399111E-002
 Born           2   6.9456311042213369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0155414940186054     
 Born           1   2.7920013231832859E-002
 Born           2   7.4353139106424091E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   735.39873783048665     
 Born           1   2.4220770616800533E-002
 Born           2   4.6508972620134628E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.910691394557960     
 Born           1   2.7920013231831842E-002
 Born           2   7.4353139106101012E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0142839745421925     
 Born           1   2.7356199044406188E-002
 Born           2   6.9456311033403237E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7410342975112885     
 Born           1   2.7356199044400134E-002
 Born           2   6.9456311038446512E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0298254670053693     
 Born           1   2.7356199044404342E-002
 Born           2   6.9456311037751714E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0155414940186427     
 Born           1   2.7920013231843538E-002
 Born           2   7.4353139104550657E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5023865538516712     
 Born           1   2.7356199044401404E-002
 Born           2   6.9456311036651439E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0298254670052902     
 Born           1   2.7356199044397789E-002
 Born           2   6.9456311040855419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5021569174890148     
 Born           1   2.7920013231843909E-002
 Born           2   7.4353139105964308E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0142839745421544     
 Born           1   2.7356199044406195E-002
 Born           2   6.9456311038563294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0298254670053604     
 Born           1   2.7356199044402764E-002
 Born           2   6.9456311038820399E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7410342975112985     
 Born           1   2.7356199044399111E-002
 Born           2   6.9456311042213369E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0155414940186054     
 Born           1   2.7920013231832859E-002
 Born           2   7.4353139106424091E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.342690751453432     
 Born           1   2.3003722472292220E-002
 Born           2   4.4492490314099231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.951611678259690     
 Born           1   2.6659494407914659E-002
 Born           2   7.2141861139564427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9547969706176587     
 Born           1   2.6110577095470551E-002
 Born           2   6.7287999410957442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6904680843265794     
 Born           1   2.6110577095476119E-002
 Born           2   6.7287999406349475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9108235299471281     
 Born           1   2.6110577095465302E-002
 Born           2   6.7287999409509152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9560265610667622     
 Born           1   2.6659494407931288E-002
 Born           2   7.2141861132490333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3997257660882960     
 Born           1   2.6110577095468029E-002
 Born           2   6.7287999409540702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9108235299470491     
 Born           1   2.6110577095473528E-002
 Born           2   6.7287999400137010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3995023162284306     
 Born           1   2.6659494407920020E-002
 Born           2   7.2141861137117356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9547969706176167     
 Born           1   2.6110577095472737E-002
 Born           2   6.7287999399034525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9108235299471175     
 Born           1   2.6110577095468601E-002
 Born           2   6.7287999397583375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6904680843265887     
 Born           1   2.6110577095465451E-002
 Born           2   6.7287999403348932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9560265610667267     
 Born           1   2.6659494407925987E-002
 Born           2   7.2141861138801434E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   694.19235622291365     
 Born           1   2.3003722472292220E-002
 Born           2   4.4492490314099231E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.951611678259690     
 Born           1   2.6659494407914659E-002
 Born           2   7.2141861139564427E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9547969706176587     
 Born           1   2.6110577095470551E-002
 Born           2   6.7287999410957442E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6904680843265794     
 Born           1   2.6110577095476119E-002
 Born           2   6.7287999406349475E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9108235299471281     
 Born           1   2.6110577095465302E-002
 Born           2   6.7287999409509152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9560265610667622     
 Born           1   2.6659494407931288E-002
 Born           2   7.2141861132490333E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3997257660882960     
 Born           1   2.6110577095468029E-002
 Born           2   6.7287999409540702E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9108235299470491     
 Born           1   2.6110577095473528E-002
 Born           2   6.7287999400137010E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3995023162284306     
 Born           1   2.6659494407920020E-002
 Born           2   7.2141861137117356E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9547969706176167     
 Born           1   2.6110577095472737E-002
 Born           2   6.7287999399034525E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9108235299471175     
 Born           1   2.6110577095468601E-002
 Born           2   6.7287999397583375E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6904680843265887     
 Born           1   2.6110577095465451E-002
 Born           2   6.7287999403348932E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9560265610667267     
 Born           1   2.6659494407925987E-002
 Born           2   7.2141861138801434E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.879194741623174     
 Born           1   2.1814370395821157E-002
 Born           2   4.2429333937803262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.778027424060465     
 Born           1   2.5390766738331100E-002
 Born           2   6.9665892387544859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8880502091468627     
 Born           1   2.4860447458261992E-002
 Born           2   6.4890203644036201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6334802135137705     
 Born           1   2.4860447458266998E-002
 Born           2   6.4890203642276826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772959978460037     
 Born           1   2.4860447458259206E-002
 Born           2   6.4890203645599513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8892457905979534     
 Born           1   2.5390766738335315E-002
 Born           2   6.9665892386269472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2843072954513275     
 Born           1   2.4860447458268188E-002
 Born           2   6.4890203641715927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772959978459268     
 Born           1   2.4860447458272983E-002
 Born           2   6.4890203641750310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2840909606386655     
 Born           1   2.5390766738333306E-002
 Born           2   6.9665892384474331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8880502091468279     
 Born           1   2.4860447458258356E-002
 Born           2   6.4890203655867178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772959978460041     
 Born           1   2.4860447458264889E-002
 Born           2   6.4890203649953926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6334802135137803     
 Born           1   2.4860447458270436E-002
 Born           2   6.4890203642352720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8892457905979196     
 Born           1   2.5390766738325115E-002
 Born           2   6.9665892391970762E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   655.52269294996836     
 Born           1   2.1814370395821157E-002
 Born           2   4.2429333937803262E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.778027424060465     
 Born           1   2.5390766738331100E-002
 Born           2   6.9665892387544859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8880502091468627     
 Born           1   2.4860447458261992E-002
 Born           2   6.4890203644036201E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6334802135137705     
 Born           1   2.4860447458266998E-002
 Born           2   6.4890203642276826E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7772959978460037     
 Born           1   2.4860447458259206E-002
 Born           2   6.4890203645599513E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8892457905979534     
 Born           1   2.5390766738335315E-002
 Born           2   6.9665892386269472E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2843072954513275     
 Born           1   2.4860447458268188E-002
 Born           2   6.4890203641715927E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7772959978459268     
 Born           1   2.4860447458272983E-002
 Born           2   6.4890203641750310E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2840909606386655     
 Born           1   2.5390766738333306E-002
 Born           2   6.9665892384474331E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8880502091468279     
 Born           1   2.4860447458258356E-002
 Born           2   6.4890203655867178E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7772959978460041     
 Born           1   2.4860447458264889E-002
 Born           2   6.4890203649953926E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6334802135137803     
 Born           1   2.4860447458270436E-002
 Born           2   6.4890203642352720E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8892457905979196     
 Born           1   2.5390766738325115E-002
 Born           2   6.9665892391970762E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.853161910821271     
 Born           1   2.0755358374564398E-002
 Born           2   4.0531476101823441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.492214104504269     
 Born           1   2.4234746385503853E-002
 Born           2   6.7253282456861897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8229411081089801     
 Born           1   2.3723706885449419E-002
 Born           2   6.2570396957927282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5777524825759262     
 Born           1   2.3723706885447959E-002
 Born           2   6.2570396960662142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6470431433039687     
 Born           1   2.3723706885451071E-002
 Born           2   6.2570396956265553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8241020372294068     
 Born           1   2.4234746385508557E-002
 Born           2   6.7253282455678246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1715945325123234     
 Born           1   2.3723706885450016E-002
 Born           2   6.2570396959904406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6470431433038994     
 Born           1   2.3723706885449045E-002
 Born           2   6.2570396961614193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1713852340919955     
 Born           1   2.4234746385513310E-002
 Born           2   6.7253282455194150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8229411081089462     
 Born           1   2.3723706885444885E-002
 Born           2   6.2570396963329292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6470431433039665     
 Born           1   2.3723706885450169E-002
 Born           2   6.2570396959464681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5777524825759350     
 Born           1   2.3723706885442859E-002
 Born           2   6.2570396964577480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8241020372293750     
 Born           1   2.4234746385508588E-002
 Born           2   6.7253282454338945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   622.09793056158082     
 Born           1   2.0755358374564398E-002
 Born           2   4.0531476101823441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.492214104504269     
 Born           1   2.4234746385503853E-002
 Born           2   6.7253282456861897E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8229411081089801     
 Born           1   2.3723706885449419E-002
 Born           2   6.2570396957927282E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5777524825759262     
 Born           1   2.3723706885447959E-002
 Born           2   6.2570396960662142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6470431433039687     
 Born           1   2.3723706885451071E-002
 Born           2   6.2570396956265553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8241020372294068     
 Born           1   2.4234746385508557E-002
 Born           2   6.7253282455678246E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1715945325123234     
 Born           1   2.3723706885450016E-002
 Born           2   6.2570396959904406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6470431433038994     
 Born           1   2.3723706885449045E-002
 Born           2   6.2570396961614193E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1713852340919955     
 Born           1   2.4234746385513310E-002
 Born           2   6.7253282455194150E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8229411081089462     
 Born           1   2.3723706885444885E-002
 Born           2   6.2570396963329292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6470431433039665     
 Born           1   2.3723706885450169E-002
 Born           2   6.2570396959464681E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5777524825759350     
 Born           1   2.3723706885442859E-002
 Born           2   6.2570396964577480E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8241020372293750     
 Born           1   2.4234746385508588E-002
 Born           2   6.7253282454338945E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.102805396637407     
 Born           1   1.9899371787618633E-002
 Born           2   3.8960806519713393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.189059389738121     
 Born           1   2.3283730174876716E-002
 Born           2   6.5178551748039040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7669163488527251     
 Born           1   2.2789945602673403E-002
 Born           2   6.0584222968808193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5297277366450066     
 Born           1   2.2789945602681008E-002
 Born           2   6.0584222965761408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5349630295382637     
 Born           1   2.2789945602673660E-002
 Born           2   6.0584222971505674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7680466828261878     
 Born           1   2.3283730174878583E-002
 Born           2   6.5178551746545687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0745418787583123     
 Born           1   2.2789945602682098E-002
 Born           2   6.0584222966317279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5349630295381917     
 Born           1   2.2789945602675724E-002
 Born           2   6.0584222970268830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0743386854153778     
 Born           1   2.3283730174872896E-002
 Born           2   6.5178551748724297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7669163488526878     
 Born           1   2.2789945602672612E-002
 Born           2   6.0584222970532562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5349630295382575     
 Born           1   2.2789945602680415E-002
 Born           2   6.0584222969783785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5297277366450110     
 Born           1   2.2789945602675769E-002
 Born           2   6.0584222971126366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7680466828261558     
 Born           1   2.3283730174876307E-002
 Born           2   6.5178551748788996E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   595.66463835042612     
 Born           1   1.9899371787618633E-002
 Born           2   3.8960806519713393E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.189059389738121     
 Born           1   2.3283730174876716E-002
 Born           2   6.5178551748039040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7669163488527251     
 Born           1   2.2789945602673403E-002
 Born           2   6.0584222968808193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5297277366450066     
 Born           1   2.2789945602681008E-002
 Born           2   6.0584222965761408E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5349630295382637     
 Born           1   2.2789945602673660E-002
 Born           2   6.0584222971505674E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7680466828261878     
 Born           1   2.3283730174878583E-002
 Born           2   6.5178551746545687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0745418787583123     
 Born           1   2.2789945602682098E-002
 Born           2   6.0584222966317279E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5349630295381917     
 Born           1   2.2789945602675724E-002
 Born           2   6.0584222970268830E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0743386854153778     
 Born           1   2.3283730174872896E-002
 Born           2   6.5178551748724297E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7669163488526878     
 Born           1   2.2789945602672612E-002
 Born           2   6.0584222970532562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5349630295382575     
 Born           1   2.2789945602680415E-002
 Born           2   6.0584222969783785E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5297277366450110     
 Born           1   2.2789945602675769E-002
 Born           2   6.0584222971126366E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7680466828261558     
 Born           1   2.3283730174876307E-002
 Born           2   6.5178551748788996E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   31.203836069509126     
 Born           1   1.9289068257232006E-002
 Born           2   3.7822162499539816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.939375520042079     
 Born           1   2.2596996105948997E-002
 Born           2   6.3636203977098082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7252531159012694     
 Born           1   2.2116381523074991E-002
 Born           2   5.9111730323801818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4939805763323903     
 Born           1   2.2116381523076670E-002
 Born           2   5.9111730324259236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4516134538126324     
 Born           1   2.2116381523076094E-002
 Born           2   5.9111730324594647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7263603401267471     
 Born           1   2.2596996105953018E-002
 Born           2   6.3636203976992088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0023376394345407     
 Born           1   2.2116381523075261E-002
 Born           2   5.9111730324048528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4516134538125613     
 Born           1   2.2116381523077291E-002
 Born           2   5.9111730325230301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0021390093440825     
 Born           1   2.2596996105954267E-002
 Born           2   6.3636203975503614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7252531159012396     
 Born           1   2.2116381523082661E-002
 Born           2   5.9111730319867316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4516134538126275     
 Born           1   2.2116381523070987E-002
 Born           2   5.9111730326961230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4939805763323963     
 Born           1   2.2116381523080212E-002
 Born           2   5.9111730320996201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7263603401267165     
 Born           1   2.2596996105952432E-002
 Born           2   6.3636203973771086E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.10689002473066     
 Born           1   1.9289068257232006E-002
 Born           2   3.7822162499539816E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.939375520042079     
 Born           1   2.2596996105948997E-002
 Born           2   6.3636203977098082E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7252531159012694     
 Born           1   2.2116381523074991E-002
 Born           2   5.9111730323801818E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4939805763323903     
 Born           1   2.2116381523076670E-002
 Born           2   5.9111730324259236E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4516134538126324     
 Born           1   2.2116381523076094E-002
 Born           2   5.9111730324594647E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7263603401267471     
 Born           1   2.2596996105953018E-002
 Born           2   6.3636203976992088E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0023376394345407     
 Born           1   2.2116381523075261E-002
 Born           2   5.9111730324048528E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4516134538125613     
 Born           1   2.2116381523077291E-002
 Born           2   5.9111730325230301E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0021390093440825     
 Born           1   2.2596996105954267E-002
 Born           2   6.3636203975503614E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7252531159012396     
 Born           1   2.2116381523082661E-002
 Born           2   5.9111730319867316E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4516134538126275     
 Born           1   2.2116381523070987E-002
 Born           2   5.9111730326961230E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4939805763323963     
 Born           1   2.2116381523080212E-002
 Born           2   5.9111730320996201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7263603401267165     
 Born           1   2.2596996105952432E-002
 Born           2   6.3636203973771086E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   22.449546187981323     
 Born           1   1.8945148643560648E-002
 Born           2   3.7173782661668790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787598763365109     
 Born           1   2.2206886844000732E-002
 Born           2   6.2744738688733656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7011674607181566     
 Born           1   2.1734006940793370E-002
 Born           2   5.8261970557918664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4733040726594404     
 Born           1   2.1734006940803251E-002
 Born           2   5.8261970553772174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4034286654586978     
 Born           1   2.1734006940795528E-002
 Born           2   5.8261970556702217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7022612069978802     
 Born           1   2.2206886844007991E-002
 Born           2   6.2744738688713273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9605861317056079     
 Born           1   2.1734006940794495E-002
 Born           2   5.8261970556928429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4034286654586334     
 Born           1   2.1734006940793672E-002
 Born           2   5.8261970561680880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9603901472981526     
 Born           1   2.2206886844000580E-002
 Born           2   6.2744738691444040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7011674607181269     
 Born           1   2.1734006940802832E-002
 Born           2   5.8261970553606609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4034286654586925     
 Born           1   2.1734006940798665E-002
 Born           2   5.8261970552457043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4733040726594482     
 Born           1   2.1734006940798314E-002
 Born           2   5.8261970556469086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7022612069978482     
 Born           1   2.2206886844004039E-002
 Born           2   6.2744738692127169E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   566.74981960323964     
 Born           1   1.8945148643560648E-002
 Born           2   3.7173782661668790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.787598763365109     
 Born           1   2.2206886844000732E-002
 Born           2   6.2744738688733656E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7011674607181566     
 Born           1   2.1734006940793370E-002
 Born           2   5.8261970557918664E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4733040726594404     
 Born           1   2.1734006940803251E-002
 Born           2   5.8261970553772174E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4034286654586978     
 Born           1   2.1734006940795528E-002
 Born           2   5.8261970556702217E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7022612069978802     
 Born           1   2.2206886844007991E-002
 Born           2   6.2744738688713273E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9605861317056079     
 Born           1   2.1734006940794495E-002
 Born           2   5.8261970556928429E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4034286654586334     
 Born           1   2.1734006940793672E-002
 Born           2   5.8261970561680880E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9603901472981526     
 Born           1   2.2206886844000580E-002
 Born           2   6.2744738691444040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7011674607181269     
 Born           1   2.1734006940802832E-002
 Born           2   5.8261970553606609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4034286654586925     
 Born           1   2.1734006940798665E-002
 Born           2   5.8261970552457043E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4733040726594482     
 Born           1   2.1734006940798314E-002
 Born           2   5.8261970556469086E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7022612069978482     
 Born           1   2.2206886844004039E-002
 Born           2   6.2744738692127169E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.314175945015577     
 Born           1   1.7646436937514966E-002
 Born           2   3.4681729795275151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.150416611028334     
 Born           1   2.0713666604800444E-002
 Born           2   5.9236586928052722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6063575356863780     
 Born           1   2.0272039395698455E-002
 Born           2   5.4925914058558342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3918483648590780     
 Born           1   2.0272039395702594E-002
 Born           2   5.4925914060663612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2137550535102029     
 Born           1   2.0272039395697140E-002
 Born           2   5.4925914058917559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6073975202402848     
 Born           1   2.0713666604795022E-002
 Born           2   5.9236586927905467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7961772463072982     
 Born           1   2.0272039395690857E-002
 Born           2   5.4925914063990609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2137550535101402     
 Born           1   2.0272039395698944E-002
 Born           2   5.4925914060077052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7959917220729520     
 Born           1   2.0713666604794300E-002
 Born           2   5.9236586932836175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6063575356863504     
 Born           1   2.0272039395697997E-002
 Born           2   5.4925914062025167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2137550535102060     
 Born           1   2.0272039395693640E-002
 Born           2   5.4925914061345630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3918483648590854     
 Born           1   2.0272039395700412E-002
 Born           2   5.4925914059402760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6073975202402560     
 Born           1   2.0713666604794199E-002
 Born           2   5.9236586931949027E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   528.26773367638611     
 Born           1   1.7646436937514966E-002
 Born           2   3.4681729795275151E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.150416611028334     
 Born           1   2.0713666604800444E-002
 Born           2   5.9236586928052722E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6063575356863780     
 Born           1   2.0272039395698455E-002
 Born           2   5.4925914058558342E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3918483648590780     
 Born           1   2.0272039395702594E-002
 Born           2   5.4925914060663612E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2137550535102029     
 Born           1   2.0272039395697140E-002
 Born           2   5.4925914058917559E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6073975202402848     
 Born           1   2.0713666604795022E-002
 Born           2   5.9236586927905467E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7961772463072982     
 Born           1   2.0272039395690857E-002
 Born           2   5.4925914063990609E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2137550535101402     
 Born           1   2.0272039395698944E-002
 Born           2   5.4925914060077052E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7959917220729520     
 Born           1   2.0713666604794300E-002
 Born           2   5.9236586932836175E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6063575356863504     
 Born           1   2.0272039395697997E-002
 Born           2   5.4925914062025167E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2137550535102060     
 Born           1   2.0272039395693640E-002
 Born           2   5.4925914061345630E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3918483648590854     
 Born           1   2.0272039395700412E-002
 Born           2   5.4925914059402760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6073975202402560     
 Born           1   2.0713666604794199E-002
 Born           2   5.9236586931949027E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   119.73231391256229     
 Born           1   1.3753109634826984E-002
 Born           2   2.6743593785242849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7544981739961649     
 Born           1   1.6036059423613549E-002
 Born           2   4.7303487496542162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2836355452664978     
 Born           1   1.5710192932728420E-002
 Born           2   4.3648238556102958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1140141833971087     
 Born           1   1.5710192932734963E-002
 Born           2   4.3648238554656802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5681218917351267     
 Born           1   1.5710192932735061E-002
 Born           2   4.3648238553666478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2844863494197052     
 Born           1   1.6036059423614139E-002
 Born           2   4.7303487496760432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2360300708903171     
 Born           1   1.5710192932729964E-002
 Born           2   4.3648238553197418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5681218917350743     
 Born           1   1.5710192932733746E-002
 Born           2   4.3648238554143209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2358805508641288     
 Born           1   1.6036059423615908E-002
 Born           2   4.7303487494810847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2836355452664772     
 Born           1   1.5710192932735619E-002
 Born           2   4.3648238551859127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5681218917351258     
 Born           1   1.5710192932733440E-002
 Born           2   4.3648238554753804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1140141833971109     
 Born           1   1.5710192932730481E-002
 Born           2   4.3648238558367281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2844863494196808     
 Born           1   1.6036059423615717E-002
 Born           2   4.7303487495571632E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.81442901300352     
 Born           1   1.3753109634826984E-002
 Born           2   2.6743593785242849E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7544981739961649     
 Born           1   1.6036059423613549E-002
 Born           2   4.7303487496542162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2836355452664978     
 Born           1   1.5710192932728420E-002
 Born           2   4.3648238556102958E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1140141833971087     
 Born           1   1.5710192932734963E-002
 Born           2   4.3648238554656802E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5681218917351267     
 Born           1   1.5710192932735061E-002
 Born           2   4.3648238553666478E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2844863494197052     
 Born           1   1.6036059423614139E-002
 Born           2   4.7303487496760432E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2360300708903171     
 Born           1   1.5710192932729964E-002
 Born           2   4.3648238553197418E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5681218917350743     
 Born           1   1.5710192932733746E-002
 Born           2   4.3648238554143209E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2358805508641288     
 Born           1   1.6036059423615908E-002
 Born           2   4.7303487494810847E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2836355452664772     
 Born           1   1.5710192932735619E-002
 Born           2   4.3648238551859127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5681218917351258     
 Born           1   1.5710192932733440E-002
 Born           2   4.3648238554753804E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1140141833971109     
 Born           1   1.5710192932730481E-002
 Born           2   4.3648238558367281E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2844863494196808     
 Born           1   1.6036059423615717E-002
 Born           2   4.7303487495571632E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   90.864418777793446     
 Born           1   1.0862554710876059E-002
 Born           2   2.0131322169098976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5571033379911272     
 Born           1   1.2302749598083218E-002
 Born           2   3.6483104441448704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99074450343659415     
 Born           1   1.2096505947147783E-002
 Born           2   3.3496100554324625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86128108821064475     
 Born           1   1.2096505947146908E-002
 Born           2   3.3496100554885110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9821617162783134     
 Born           1   1.2096505947143356E-002
 Born           2   3.3496100555091955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99141721640502789     
 Born           1   1.2302749598078866E-002
 Born           2   3.6483104443022816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7271315132100129     
 Born           1   1.2096505947148308E-002
 Born           2   3.3496100554452127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9821617162782788     
 Born           1   1.2096505947146315E-002
 Born           2   3.3496100552475369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7270150788895791     
 Born           1   1.2302749598077829E-002
 Born           2   3.6483104443818262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99074450343657638     
 Born           1   1.2096505947148773E-002
 Born           2   3.3496100552932577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9821617162783178     
 Born           1   1.2096505947149569E-002
 Born           2   3.3496100553737861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86128108821065030     
 Born           1   1.2096505947148162E-002
 Born           2   3.3496100552359786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99141721640500913     
 Born           1   1.2302749598081976E-002
 Born           2   3.6483104442196390E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.10947415576447     
 Born           1   1.0862554710876059E-002
 Born           2   2.0131322169098976E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5571033379911272     
 Born           1   1.2302749598083218E-002
 Born           2   3.6483104441448704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99074450343659415     
 Born           1   1.2096505947147783E-002
 Born           2   3.3496100554324625E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86128108821064475     
 Born           1   1.2096505947146908E-002
 Born           2   3.3496100554885110E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9821617162783134     
 Born           1   1.2096505947143356E-002
 Born           2   3.3496100555091955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99141721640502789     
 Born           1   1.2302749598078866E-002
 Born           2   3.6483104443022816E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7271315132100129     
 Born           1   1.2096505947148308E-002
 Born           2   3.3496100554452127E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9821617162782788     
 Born           1   1.2096505947146315E-002
 Born           2   3.3496100552475369E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7270150788895791     
 Born           1   1.2302749598077829E-002
 Born           2   3.6483104443818262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99074450343657638     
 Born           1   1.2096505947148773E-002
 Born           2   3.3496100552932577E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9821617162783178     
 Born           1   1.2096505947149569E-002
 Born           2   3.3496100553737861E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86128108821065030     
 Born           1   1.2096505947148162E-002
 Born           2   3.3496100552359786E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99141721640500913     
 Born           1   1.2302749598081976E-002
 Born           2   3.6483104442196390E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.762407941986563     
 Born           1   1.0022507086601625E-002
 Born           2   1.8723871833095047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7372030108163647     
 Born           1   1.1346748909552801E-002
 Born           2   3.5043064398319281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95230973917523598     
 Born           1   1.1153755736797232E-002
 Born           2   3.2051991000422323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82879717816174703     
 Born           1   1.1153755736800606E-002
 Born           2   3.2051991000909747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9052771890524733     
 Born           1   1.1153755736798335E-002
 Born           2   3.2051990997562815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95296745340301858     
 Born           1   1.1346748909548626E-002
 Born           2   3.5043064397594126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6609475689107593     
 Born           1   1.1153755736797135E-002
 Born           2   3.2051991002503172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9052771890524436     
 Born           1   1.1153755736799584E-002
 Born           2   3.2051991004132084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6608349674214988     
 Born           1   1.1346748909553089E-002
 Born           2   3.5043064393750311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95230973917522466     
 Born           1   1.1153755736800233E-002
 Born           2   3.2051991001912132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9052771890524836     
 Born           1   1.1153755736798514E-002
 Born           2   3.2051991000095470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.82879717816174991     
 Born           1   1.1153755736799664E-002
 Born           2   3.2051991003681503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95296745340300582     
 Born           1   1.1346748909550172E-002
 Born           2   3.5043064398814159E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.44782635183662     
 Born           1   1.0022507086601625E-002
 Born           2   1.8723871833095047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7372030108163647     
 Born           1   1.1346748909552801E-002
 Born           2   3.5043064398319281E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.95230973917523598     
 Born           1   1.1153755736797232E-002
 Born           2   3.2051991000422323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.82879717816174703     
 Born           1   1.1153755736800606E-002
 Born           2   3.2051991000909747E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9052771890524733     
 Born           1   1.1153755736798335E-002
 Born           2   3.2051990997562815E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.95296745340301858     
 Born           1   1.1346748909548626E-002
 Born           2   3.5043064397594126E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.6609475689107593     
 Born           1   1.1153755736797135E-002
 Born           2   3.2051991002503172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9052771890524436     
 Born           1   1.1153755736799584E-002
 Born           2   3.2051991004132084E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.6608349674214988     
 Born           1   1.1346748909553089E-002
 Born           2   3.5043064393750311E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.95230973917522466     
 Born           1   1.1153755736800233E-002
 Born           2   3.2051991001912132E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9052771890524836     
 Born           1   1.1153755736798514E-002
 Born           2   3.2051991000095470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.82879717816174991     
 Born           1   1.1153755736799664E-002
 Born           2   3.2051991003681503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.95296745340300582     
 Born           1   1.1346748909550172E-002
 Born           2   3.5043064398814159E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   39.255250631446998     
 Born           1   9.2152344129924520E-003
 Born           2   1.8390683018370603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1262827895851917     
 Born           1   1.0701644231948500E-002
 Born           2   3.6661677568488275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99737322038416709     
 Born           1   1.0476579034853207E-002
 Born           2   3.3353162667060524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86926955343852541     
 Born           1   1.0476579034857542E-002
 Born           2   3.3353162668999077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9954509233325990     
 Born           1   1.0476579034858526E-002
 Born           2   3.3353162668060666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99807770597417322     
 Born           1   1.0701644231948561E-002
 Born           2   3.6661677566597827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7406410166378345     
 Born           1   1.0476579034860309E-002
 Born           2   3.3353162668064014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9954509233325568     
 Born           1   1.0476579034856047E-002
 Born           2   3.3353162668719685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7405221438906258     
 Born           1   1.0701644231951688E-002
 Born           2   3.6661677567849118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99737322038414933     
 Born           1   1.0476579034857944E-002
 Born           2   3.3353162668805899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9954509233326079     
 Born           1   1.0476579034857358E-002
 Born           2   3.3353162666346536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.86926955343852408     
 Born           1   1.0476579034853597E-002
 Born           2   3.3353162667935881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99807770597415491     
 Born           1   1.0701644231954062E-002
 Born           2   3.6661677566661564E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.28353390569697     
 Born           1   9.2152344129924520E-003
 Born           2   1.8390683018370603E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1262827895851917     
 Born           1   1.0701644231948500E-002
 Born           2   3.6661677568488275E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.99737322038416709     
 Born           1   1.0476579034853207E-002
 Born           2   3.3353162667060524E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.86926955343852541     
 Born           1   1.0476579034857542E-002
 Born           2   3.3353162668999077E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   1.9954509233325990     
 Born           1   1.0476579034858526E-002
 Born           2   3.3353162668060666E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.99807770597417322     
 Born           1   1.0701644231948561E-002
 Born           2   3.6661677566597827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.7406410166378345     
 Born           1   1.0476579034860309E-002
 Born           2   3.3353162668064014E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   1.9954509233325568     
 Born           1   1.0476579034856047E-002
 Born           2   3.3353162668719685E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.7405221438906258     
 Born           1   1.0701644231951688E-002
 Born           2   3.6661677567849118E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.99737322038414933     
 Born           1   1.0476579034857944E-002
 Born           2   3.3353162668805899E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   1.9954509233326079     
 Born           1   1.0476579034857358E-002
 Born           2   3.3353162666346536E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.86926955343852408     
 Born           1   1.0476579034853597E-002
 Born           2   3.3353162667935881E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.99807770597415491     
 Born           1   1.0701644231954062E-002
 Born           2   3.6661677566661564E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   44.330403826355969     
 Born           1   8.2124735193194014E-003
 Born           2   1.8013942796671203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7452221646156563     
 Born           1   9.9179107204898833E-003
 Born           2   3.8451302042611884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0471450812096206     
 Born           1   9.6492128245663760E-003
 Born           2   3.4801285835572836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91389296432765887     
 Born           1   9.6492128245656370E-003
 Born           2   3.4801285838592461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0950453626067138     
 Born           1   9.6492128245674897E-003
 Born           2   3.4801285837057366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0479002837941711     
 Born           1   9.9179107204843860E-003
 Born           2   3.8451302042297770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8285938392070493     
 Born           1   9.6492128245654792E-003
 Born           2   3.4801285840077974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0950453626066716     
 Born           1   9.6492128245668062E-003
 Born           2   3.4801285838119342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8284680978484062     
 Born           1   9.9179107204838777E-003
 Born           2   3.8451302037701831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0471450812096057     
 Born           1   9.6492128245646291E-003
 Born           2   3.4801285840936933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0950453626067262     
 Born           1   9.6492128245643013E-003
 Born           2   3.4801285840135288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.91389296432765821     
 Born           1   9.6492128245657515E-003
 Born           2   3.4801285838456570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0479002837941518     
 Born           1   9.9179107204889812E-003
 Born           2   3.8451302041950677E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.35015187537437     
 Born           1   8.2124735193194014E-003
 Born           2   1.8013942796671203E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7452221646156563     
 Born           1   9.9179107204898833E-003
 Born           2   3.8451302042611884E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0471450812096206     
 Born           1   9.6492128245663760E-003
 Born           2   3.4801285835572836E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.91389296432765887     
 Born           1   9.6492128245656370E-003
 Born           2   3.4801285838592461E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.0950453626067138     
 Born           1   9.6492128245674897E-003
 Born           2   3.4801285837057366E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0479002837941711     
 Born           1   9.9179107204843860E-003
 Born           2   3.8451302042297770E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.8285938392070493     
 Born           1   9.6492128245654792E-003
 Born           2   3.4801285840077974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.0950453626066716     
 Born           1   9.6492128245668062E-003
 Born           2   3.4801285838119342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.8284680978484062     
 Born           1   9.9179107204838777E-003
 Born           2   3.8451302037701831E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0471450812096057     
 Born           1   9.6492128245646291E-003
 Born           2   3.4801285840936933E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.0950453626067262     
 Born           1   9.6492128245643013E-003
 Born           2   3.4801285840135288E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.91389296432765821     
 Born           1   9.6492128245657515E-003
 Born           2   3.4801285838456570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0479002837941518     
 Born           1   9.9179107204889812E-003
 Born           2   3.8451302041950677E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   50.095703584834339     
 Born           1   6.9858983026660848E-003
 Born           2   1.7609093236066993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.540067549919616     
 Born           1   8.9959585417222331E-003
 Born           2   4.0326814923593978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0992509413754084     
 Born           1   8.6677414722411469E-003
 Born           2   3.6328285827251816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96053420301394354     
 Born           1   8.6677414722399586E-003
 Born           2   3.6328285824700512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1993092698639769     
 Born           1   8.6677414722406265E-003
 Born           2   3.6328285829736617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1000583301727282     
 Born           1   8.9959585417204394E-003
 Born           2   4.0326814923400184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9206062908207693     
 Born           1   8.6677414722420229E-003
 Born           2   3.6328285824329233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1993092698639298     
 Born           1   8.6677414722385517E-003
 Born           2   3.6328285830859349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9204734145087656     
 Born           1   8.9959585417236799E-003
 Born           2   4.0326814916669897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0992509413753913     
 Born           1   8.6677414722375890E-003
 Born           2   3.6328285828762421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1993092698639876     
 Born           1   8.6677414722396550E-003
 Born           2   3.6328285827814842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.96053420301394088     
 Born           1   8.6677414722392439E-003
 Born           2   3.6328285825427571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1000583301727085     
 Born           1   8.9959585417223858E-003
 Born           2   4.0326814916263410E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   253.64727856641744     
 Born           1   6.9858983026660848E-003
 Born           2   1.7609093236066993E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.540067549919616     
 Born           1   8.9959585417222331E-003
 Born           2   4.0326814923593978E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0992509413754084     
 Born           1   8.6677414722411469E-003
 Born           2   3.6328285827251816E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.96053420301394354     
 Born           1   8.6677414722399586E-003
 Born           2   3.6328285824700512E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1993092698639769     
 Born           1   8.6677414722406265E-003
 Born           2   3.6328285829736617E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1000583301727282     
 Born           1   8.9959585417204394E-003
 Born           2   4.0326814923400184E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9206062908207693     
 Born           1   8.6677414722420229E-003
 Born           2   3.6328285824329233E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1993092698639298     
 Born           1   8.6677414722385517E-003
 Born           2   3.6328285830859349E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9204734145087656     
 Born           1   8.9959585417236799E-003
 Born           2   4.0326814916669897E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0992509413753913     
 Born           1   8.6677414722375890E-003
 Born           2   3.6328285828762421E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1993092698639876     
 Born           1   8.6677414722396550E-003
 Born           2   3.6328285827814842E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.96053420301394088     
 Born           1   8.6677414722392439E-003
 Born           2   3.6328285825427571E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1000583301727085     
 Born           1   8.9959585417223858E-003
 Born           2   4.0326814916263410E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   56.226440536218661     
 Born           1   5.5395014230486669E-003
 Born           2   1.7212425151181130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.366270318898934     
 Born           1   7.9856637191318448E-003
 Born           2   4.2123221114017981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1491155288253321     
 Born           1   7.5783943625675745E-003
 Born           2   3.7798978620124261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0051061284878082     
 Born           1   7.5783943625683274E-003
 Born           2   3.7798978622256195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2990876162890967     
 Born           1   7.5783943625671443E-003
 Born           2   3.7798978615302244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1499720884359266     
 Born           1   7.9856637191311631E-003
 Born           2   4.2123221107184221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0093370339954006     
 Born           1   7.5783943625655084E-003
 Born           2   3.7798978626167224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2990876162890412     
 Born           1   7.5783943625675320E-003
 Born           2   3.7798978618316692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0094509114258887     
 Born           1   7.9856637191293590E-003
 Born           2   4.2123221116415328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1491155288253148     
 Born           1   7.5783943625719902E-003
 Born           2   3.7798978626266666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2990876162891141     
 Born           1   7.5783943625678269E-003
 Born           2   3.7798978622511227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0051061284878060     
 Born           1   7.5783943625680385E-003
 Born           2   3.7798978619099683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1499720884359028     
 Born           1   7.9856637191286061E-003
 Born           2   4.2123221117256222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.06017233682411     
 Born           1   5.5395014230486669E-003
 Born           2   1.7212425151181130E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.366270318898934     
 Born           1   7.9856637191318448E-003
 Born           2   4.2123221114017981E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1491155288253321     
 Born           1   7.5783943625675745E-003
 Born           2   3.7798978620124261E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0051061284878082     
 Born           1   7.5783943625683274E-003
 Born           2   3.7798978622256195E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2990876162890967     
 Born           1   7.5783943625671443E-003
 Born           2   3.7798978615302244E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1499720884359266     
 Born           1   7.9856637191311631E-003
 Born           2   4.2123221107184221E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0093370339954006     
 Born           1   7.5783943625655084E-003
 Born           2   3.7798978626167224E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2990876162890412     
 Born           1   7.5783943625675320E-003
 Born           2   3.7798978618316692E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0094509114258887     
 Born           1   7.9856637191293590E-003
 Born           2   4.2123221116415328E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1491155288253148     
 Born           1   7.5783943625719902E-003
 Born           2   3.7798978626266666E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2990876162891141     
 Born           1   7.5783943625678269E-003
 Born           2   3.7798978622511227E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0051061284878060     
 Born           1   7.5783943625680385E-003
 Born           2   3.7798978619099683E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1499720884359028     
 Born           1   7.9856637191286061E-003
 Born           2   4.2123221117256222E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   62.051427049977178     
 Born           1   3.9729482158640242E-003
 Born           2   1.6884475541552608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.967968740127608     
 Born           1   7.0357972108734566E-003
 Born           2   4.3591723773415919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1898624991499247     
 Born           1   6.5348061980102781E-003
 Born           2   3.9006916907742893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0414843108464784     
 Born           1   6.5348061980114135E-003
 Born           2   3.9006916912074674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806211976006657     
 Born           1   6.5348061980065632E-003
 Born           2   3.9006916913327300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1907586988332350     
 Born           1   7.0357972108738660E-003
 Born           2   4.3591723776119106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0828421821950118     
 Born           1   6.5348061980126130E-003
 Born           2   3.9006916908488465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806211976006293     
 Born           1   6.5348061980106875E-003
 Born           2   3.9006916907940448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0829633348021082     
 Born           1   7.0357972108710956E-003
 Born           2   4.3591723769400142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1898624991499187     
 Born           1   6.5348061980133772E-003
 Born           2   3.9006916909076780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3806211976006959     
 Born           1   6.5348061980105149E-003
 Born           2   3.9006916909736809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0414843108464928     
 Born           1   6.5348061980099797E-003
 Born           2   3.9006916906955634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1907586988332131     
 Born           1   7.0357972108700574E-003
 Born           2   4.3591723776091818E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.75983486506806     
 Born           1   3.9729482158640242E-003
 Born           2   1.6884475541552608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.967968740127608     
 Born           1   7.0357972108734566E-003
 Born           2   4.3591723773415919E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1898624991499247     
 Born           1   6.5348061980102781E-003
 Born           2   3.9006916907742893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0414843108464784     
 Born           1   6.5348061980114135E-003
 Born           2   3.9006916912074674E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.3806211976006657     
 Born           1   6.5348061980065632E-003
 Born           2   3.9006916913327300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1907586988332350     
 Born           1   7.0357972108738660E-003
 Born           2   4.3591723776119106E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0828421821950118     
 Born           1   6.5348061980126130E-003
 Born           2   3.9006916908488465E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.3806211976006293     
 Born           1   6.5348061980106875E-003
 Born           2   3.9006916907940448E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0829633348021082     
 Born           1   7.0357972108710956E-003
 Born           2   4.3591723769400142E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1898624991499187     
 Born           1   6.5348061980133772E-003
 Born           2   3.9006916909076780E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.3806211976006959     
 Born           1   6.5348061980105149E-003
 Born           2   3.9006916909736809E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0414843108464928     
 Born           1   6.5348061980099797E-003
 Born           2   3.9006916906955634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1907586988332131     
 Born           1   7.0357972108700574E-003
 Born           2   4.3591723776091818E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   66.573906864442193     
 Born           1   2.6871070188037257E-003
 Born           2   1.6697207241643249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.020163293958653     
 Born           1   6.4232125655148999E-003
 Born           2   4.4448232360133506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2136556337284132     
 Born           1   5.8466477691577366E-003
 Born           2   3.9714472749951768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0627023728294624     
 Born           1   5.8466477691387127E-003
 Born           2   3.9714472764349464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4282303114915229     
 Born           1   5.8466477691557798E-003
 Born           2   3.9714472750896419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2145746778076145     
 Born           1   6.4232125655140750E-003
 Born           2   4.4448232365729792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1256898107462816     
 Born           1   5.8466477691450905E-003
 Born           2   3.9714472760704370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4282303114914603     
 Born           1   5.8466477691444104E-003
 Born           2   3.9714472761412760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1258151061078485     
 Born           1   6.4232125655137905E-003
 Born           2   4.4448232360371157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2136556337283719     
 Born           1   5.8466477691447426E-003
 Born           2   3.9714472758170576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4282303114914985     
 Born           1   5.8466477691365148E-003
 Born           2   3.9714472763412097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0627023728294389     
 Born           1   5.8466477691417086E-003
 Born           2   3.9714472756445685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2145746778075874     
 Born           1   6.4232125655135537E-003
 Born           2   4.4448232359895761E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.91035739815311     
 Born           1   2.6871070188037257E-003
 Born           2   1.6697207241643249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.020163293958653     
 Born           1   6.4232125655148999E-003
 Born           2   4.4448232360133506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2136556337284132     
 Born           1   5.8466477691577366E-003
 Born           2   3.9714472749951768E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0627023728294624     
 Born           1   5.8466477691387127E-003
 Born           2   3.9714472764349464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4282303114915229     
 Born           1   5.8466477691557798E-003
 Born           2   3.9714472750896419E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2145746778076145     
 Born           1   6.4232125655140750E-003
 Born           2   4.4448232365729792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1256898107462816     
 Born           1   5.8466477691450905E-003
 Born           2   3.9714472760704370E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4282303114914603     
 Born           1   5.8466477691444104E-003
 Born           2   3.9714472761412760E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1258151061078485     
 Born           1   6.4232125655137905E-003
 Born           2   4.4448232360371157E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2136556337283719     
 Born           1   5.8466477691447426E-003
 Born           2   3.9714472758170576E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4282303114914985     
 Born           1   5.8466477691365148E-003
 Born           2   3.9714472763412097E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0627023728294389     
 Born           1   5.8466477691417086E-003
 Born           2   3.9714472756445685E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2145746778075874     
 Born           1   6.4232125655135537E-003
 Born           2   4.4448232359895761E-005
 end RHOVAL
10.11.2023 12:11:37:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.70900248
          p =  0.70594133
          d =  9.57847715
          ns   9.57847715
          -------------------
          TOT 10.98828649
   ==========================
      2   s =  0.70402867
          p =  0.67804169
          d =  9.56253140
          ns   9.56253140
          -------------------
          TOT 10.93952982
   ==========================
      3   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
      4   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
      5   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
      6   s =  0.70402867
          p =  0.67804169
          d =  9.56253140
          ns   9.56253140
          -------------------
          TOT 10.93952982
   ==========================
      7   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
      8   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
      9   s =  0.70402867
          p =  0.67804169
          d =  9.56253140
          ns   9.56253140
          -------------------
          TOT 10.93952982
   ==========================
     10   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
     11   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
     12   s =  0.70404201
          p =  0.67804419
          d =  9.56253250
          ns   9.56253250
          -------------------
          TOT 10.93954575
   ==========================
     13   s =  0.70402867
          p =  0.67804169
          d =  9.56253140
          ns   9.56253140
          -------------------
          TOT 10.93952982

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

10.11.2023 12:11:37:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:37:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.988286
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.011714

  Atom    2 charge in wigner seitz cell =   28.939530
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060470

  Atom    3 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom    4 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom    5 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom    6 charge in wigner seitz cell =   28.939530
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060470

  Atom    7 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom    8 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom    9 charge in wigner seitz cell =   28.939530
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060470

  Atom   10 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom   11 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom   12 charge in wigner seitz cell =   28.939546
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060454

  Atom   13 charge in wigner seitz cell =   28.939530
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.060470

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:37:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:37:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:37:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:37:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:38:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  7.0759D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.5803D-02
      rms-error for atom  2 :v+ + v- =  5.5807D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  8.3641D-02
      rms-error for atom  3 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  8.3644D-02
      rms-error for atom  4 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.3644D-02
      rms-error for atom  5 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  8.3644D-02
      rms-error for atom  6 :v+ + v- =  5.5807D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  8.3641D-02
      rms-error for atom  7 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  8.3644D-02
      rms-error for atom  8 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.3644D-02
      rms-error for atom  9 :v+ + v- =  5.5807D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.3641D-02
      rms-error for atom 10 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  8.3644D-02
      rms-error for atom 11 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  8.3644D-02
      rms-error for atom 12 :v+ + v- =  5.5809D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.3644D-02
      rms-error for atom 13 :v+ + v- =  5.5807D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  8.3641D-02
      ITERATION   5 average rms-error : v+ + v- =  1.0141D-01
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1828202485605152E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.2303843165397360E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.1235571497165245E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6681248961522489E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.5225560077982799E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.7062871084275528E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.5162049306805132E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.0354298439647831E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.4976729726278991E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3586086898859063E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.9456772522515311E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.8507548187903130E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   8.3574980383262658E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.4932470591889292E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.6157580371901231E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   3.1787317490324855E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   8.4968026870702321E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.2099849875030318E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.4623262995464378E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.9633534156843659E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   7.5200142282848793E-016
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.2194737450228625E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.2455692138262271E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.4682873120001080E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   4.1442357501311435E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.0322682452032350E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   9.9952753402798424E-018
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.5701611338631858E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.2252969471105950E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.9326166314890070E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.2252969471100984E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.0544949754947186E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.1885221984712035E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.1918924308186298E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   8.2860220096312272E-005
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.8262511668999254E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.0083967212896384E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.8735588515287617E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.9166399774657464E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.8769648216712891E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2102431996711236E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.8553632192774029E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   2.0771603515577596E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   3.5736668512024235E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.8923991402505034E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.6240829326199765E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.7807189519069116E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   5.8476484185110097E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.3853378921505130E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.3357004776358570E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   9.0868337635951650E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.0203606150059735E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.8884209743055314E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.2120800066142221E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   2.9147424869029252E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.2888928282207531E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   7.7355853197593339E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.4345362953775640E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.2687916803605002E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   2.0771603515579143E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2826991165150466E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   3.5736668512035278E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.3357004776357084E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.8881446620396280E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   5.8476484185106606E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.7415084754603513E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.3853378921524922E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.3586217934978710E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.8223364165960055E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   7.7355853197613993E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.3932820957338240E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   2.9147424871531587E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.0072845900051830E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.2888928282212608E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4611856104531489E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.3766559608854806E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.6460817569750598E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.5009879398584254E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   2.0771603515565531E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   3.5736668512019405E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.6768199437182900E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.1016810907101578E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.4161182661216366E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   5.8476484185105749E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.3853378921505124E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.3357004776355046E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.2169248515491421E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.8251958134800568E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.5783079475022934E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.7286941959896213E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   2.9147424869030631E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.2888928282207254E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   7.7355853197591306E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.1985588727628534E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.3824900990098154E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   4.1442357501312406E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.2936147507289208E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.2707216520765211E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.3438030053169960E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.2252969471105364E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.8052308789346909E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.2252969471100973E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.7131824666315968E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.1940753417360181E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.1255552843773354E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   8.2860220096312462E-005
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.8349011023347198E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.5583791692170766E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.8065680358214512E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.2218194620421188E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.8478154343983970E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.9005146418799641E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   2.0771603515575601E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.2047593908567767E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   3.5736668512035993E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.3357004776357540E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.5568457741883325E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   5.8476484185106823E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.9764653083553437E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.3853378921523772E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.0150775964992909E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.0008748275588024E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   7.7355853197614197E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.1389729292454332E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   2.9147424871532170E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.6140083918548551E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.2888928282212716E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3955320337836688E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   7.3141349773260623E-018
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.1795968475776717E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   2.0771603515582732E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.5977909667818161E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   3.5736668512025412E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.3357004776359415E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.1492086629292951E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   5.8476484185108666E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.9469329622755941E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.3853378921518590E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.0090021049286716E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.8109148335370557E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   7.7355853197612150E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.4484206209322887E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   2.9147424871530520E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.0853457047129908E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.2888928282209946E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.0666246951336313E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0858634724624568E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.7406839701177053E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   4.1442357501309343E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.6879999703542640E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.4460055409518592E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.0239495456167765E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.2252969471104117E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.4224693859090710E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.2252969471099791E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.0241689823631925E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.2006301976148041E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.4946896055090703E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   8.2860220096311215E-005
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.9003697788977170E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.6551455671840010E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.3827314944565684E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.6817013805905019E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.2441789683300059E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.3670274110926201E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1329961656936936E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   2.0771603515573169E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   3.5736668512029889E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.1632259588527210E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.6023520100928910E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.7163852351141386E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   5.8476484185112179E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.3853378921509819E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.3357004776360521E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.0848074156397475E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1960038699226264E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   7.8012358193869391E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.3373895395815268E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   2.9147424869030027E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.2888928282209715E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   7.7355853197593637E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1175909251701189E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.6917531182648049E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   2.0771603515582328E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6344917894392079E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   3.5736668512028745E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.3357004776359155E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.6310322895768864E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   5.8476484185107647E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.5903755006672283E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.3853378921518660E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.0030850732190195E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.2930883960087823E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   7.7355853197612367E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.2429637389382853E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   2.9147424871530814E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.0973564997075331E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.2888928282209759E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   6.4192848404889583E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0999884828274523E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.0465503156240420E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1311734735643334E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   2.0771603515561197E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   3.5736668512033142E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.5490484268288744E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.0616672414872671E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.1474937465872043E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   5.8476484185105532E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.3853378921509764E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.3357004776354016E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.5572508158995902E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2105827446932571E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.4990323720418994E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.5642448107507515E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   2.9147424869032582E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.2888928282210136E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   7.7355853197592472E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0608938644427562E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.5689400357661679E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   4.1442357501309451E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.3141263052127519E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   5.9631803717849890E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.4649339908058014E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.2252969471105223E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.2293959193735831E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.2252969471101125E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.9867279627923920E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.2107690219897317E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.3013408521204065E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   8.2860220096311608E-005
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.1548993226275001E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   4.3707051596793702E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.5617939847508701E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.0612351989541605E-018
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.15945209 p =  -430.44449177

       valence  contribution :  s =    -0.27573469 p =    -0.18829596
                                d =    -1.89601592
                                ns      0.00179971
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.96219073
                                   band energy per atom :   -2.3582468673

     coulomb  contribution :   0   1428.42104984  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00028455
     --------------------------------------------------------------------
     tot. coulomb contribution :   1428.42133439

     ex.-cor. contribution :   0   -130.37227201  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00252929
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.36974272

     eff. pot. contribution     :  -2704.53264655
     total double counting contribution                 :  -1406.48105489

   Total contribution of atom  1 = -3309.44324561
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098914 p =  -430.36430443

       valence  contribution :  s =    -0.26651829 p =    -0.17939989
                                d =    -1.82277457
                                ns      0.00177989
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75220643
                                   band energy per atom :   -2.2669128621

     coulomb  contribution :   0   1426.94510667  1     -0.00018121
                               2     -0.00000109  3      0.00000108
                               4      0.00020426
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94512971

     ex.-cor. contribution :   0   -130.30841956  1     -0.00002275
                               2     -0.00000190  3     -0.00000007
                               4      0.00247220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30597209

     eff. pot. contribution     :  -2703.29650221
     total double counting contribution                 :  -1406.65734459

   Total contribution of atom  2 = -3309.40955102
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom  3 = -3309.40957104
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom  4 = -3309.40957104
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom  5 = -3309.40957104
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098914 p =  -430.36430443

       valence  contribution :  s =    -0.26651829 p =    -0.17939989
                                d =    -1.82277457
                                ns      0.00177989
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75220643
                                   band energy per atom :   -2.2669128621

     coulomb  contribution :   0   1426.94510667  1     -0.00018121
                               2     -0.00000109  3      0.00000108
                               4      0.00020426
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94512971

     ex.-cor. contribution :   0   -130.30841956  1     -0.00002275
                               2     -0.00000190  3     -0.00000007
                               4      0.00247220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30597209

     eff. pot. contribution     :  -2703.29650221
     total double counting contribution                 :  -1406.65734459

   Total contribution of atom  6 = -3309.40955102
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom  7 = -3309.40957104
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom  8 = -3309.40957104
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098914 p =  -430.36430443

       valence  contribution :  s =    -0.26651829 p =    -0.17939989
                                d =    -1.82277457
                                ns      0.00177989
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75220643
                                   band energy per atom :   -2.2669128621

     coulomb  contribution :   0   1426.94510667  1     -0.00018121
                               2     -0.00000109  3      0.00000108
                               4      0.00020426
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94512971

     ex.-cor. contribution :   0   -130.30841956  1     -0.00002275
                               2     -0.00000190  3     -0.00000007
                               4      0.00247220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30597209

     eff. pot. contribution     :  -2703.29650221
     total double counting contribution                 :  -1406.65734459

   Total contribution of atom  9 = -3309.40955102
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom 10 = -3309.40957104
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom 11 = -3309.40957104
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098953 p =  -430.36430519

       valence  contribution :  s =    -0.26652395 p =    -0.17940130
                                d =    -1.82277816
                                ns      0.00178037
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75221777
                                   band energy per atom :   -2.2669230418

     coulomb  contribution :   0   1426.94539598  1     -0.00018159
                               2     -0.00000112  3      0.00000117
                               4      0.00020435
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94541879

     ex.-cor. contribution :   0   -130.30843095  1     -0.00002284
                               2     -0.00000187  3     -0.00000005
                               4      0.00247270
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30598301

     eff. pot. contribution     :  -2703.29678906
     total double counting contribution                 :  -1406.65735328

   Total contribution of atom 12 = -3309.40957104
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1470.12098914 p =  -430.36430443

       valence  contribution :  s =    -0.26651829 p =    -0.17939989
                                d =    -1.82277457
                                ns      0.00177989
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.75220643
                                   band energy per atom :   -2.2669128621

     coulomb  contribution :   0   1426.94510667  1     -0.00018121
                               2     -0.00000109  3      0.00000108
                               4      0.00020426
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.94512971

     ex.-cor. contribution :   0   -130.30841956  1     -0.00002275
                               2     -0.00000190  3     -0.00000007
                               4      0.00247220
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.30597209

     eff. pot. contribution     :  -2703.29650221
     total double counting contribution                 :  -1406.65734459

   Total contribution of atom 13 = -3309.40955102
                                   sum of band energies :  -29.5612826503
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.35801804
                                eV  :  -585353.59872191
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:38:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            6
10.11.2023 12:11:38:  >>>>>>>>>>>>>>>>>>>>>  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   1060.3388448010853     
 Born           1   2.9053482802324546E-002
 Born           2   4.8700821632198853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2991187168739691     
 Born           1   3.2380302264792771E-002
 Born           2   6.9934283649500953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1429251091431452     
 Born           1   3.1862843791382316E-002
 Born           2   6.6222243068873152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1430138291242855     
 Born           1   3.1862843791376362E-002
 Born           2   6.6222243067095765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856234470439176     
 Born           1   3.1862843791380019E-002
 Born           2   6.6222243062874587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1430165507643366     
 Born           1   3.2380302264793437E-002
 Born           2   6.9934283645467748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2859389382673090     
 Born           1   3.1862843791379353E-002
 Born           2   6.6222243071833797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2859343296876933     
 Born           1   3.1862843791379353E-002
 Born           2   6.6222243065321983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2859370513276165     
 Born           1   3.2380302264797212E-002
 Born           2   6.9934283643430817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1429251091431190     
 Born           1   3.1862843791369402E-002
 Born           2   6.6222243079196776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2856234470438732     
 Born           1   3.1862843791371651E-002
 Born           2   6.6222243073018667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1430138291242633     
 Born           1   3.1862843791375953E-002
 Born           2   6.6222243071685071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1430165507643273     
 Born           1   3.2380302264794249E-002
 Born           2   6.9934283647576061E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1110.8444452682395     
 Born           1   2.9053482802324546E-002
 Born           2   4.8700821632198853E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7027216705404600     
 Born           1   3.2380302264792771E-002
 Born           2   6.9934283649500953E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1429251091431452     
 Born           1   3.1862843791382316E-002
 Born           2   6.6222243068873152E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1430138291242855     
 Born           1   3.1862843791376362E-002
 Born           2   6.6222243067095765E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2856234470439176     
 Born           1   3.1862843791380019E-002
 Born           2   6.6222243062874587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1430165507643366     
 Born           1   3.2380302264793437E-002
 Born           2   6.9934283645467748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2859389382673090     
 Born           1   3.1862843791379353E-002
 Born           2   6.6222243071833797E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2859343296876933     
 Born           1   3.1862843791379353E-002
 Born           2   6.6222243065321983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2859370513276165     
 Born           1   3.2380302264797212E-002
 Born           2   6.9934283643430817E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1429251091431190     
 Born           1   3.1862843791369402E-002
 Born           2   6.6222243079196776E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2856234470438732     
 Born           1   3.1862843791371651E-002
 Born           2   6.6222243073018667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1430138291242633     
 Born           1   3.1862843791375953E-002
 Born           2   6.6222243071685071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1430165507643273     
 Born           1   3.2380302264794249E-002
 Born           2   6.9934283647576061E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.673609894119764     
 Born           1   2.8876613631375159E-002
 Born           2   4.8221853020497972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2291232194251354     
 Born           1   3.2169089932210959E-002
 Born           2   6.9202362105453240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1382824422228284     
 Born           1   3.1658113352772861E-002
 Born           2   6.5534281365695974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1383709090593284     
 Born           1   3.1658113352758845E-002
 Born           2   6.5534281367325191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2763385460662731     
 Born           1   3.1658113352759143E-002
 Born           2   6.5534281369508313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1383736280982366     
 Born           1   3.2169089932211729E-002
 Born           2   6.9202362104639356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2766533512781129     
 Born           1   3.1658113352762252E-002
 Born           2   6.5534281363179323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2766487502995201     
 Born           1   3.1658113352762821E-002
 Born           2   6.5534281375059794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2766514693362279     
 Born           1   3.2169089932212493E-002
 Born           2   6.9202362111190675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1382824422228017     
 Born           1   3.1658113352773284E-002
 Born           2   6.5534281369360902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2763385460662278     
 Born           1   3.1658113352762286E-002
 Born           2   6.5534281365734002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1383709090593044     
 Born           1   3.1658113352758074E-002
 Born           2   6.5534281372062124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1383736280982273     
 Born           1   3.2169089932212500E-002
 Born           2   6.9202362104084828E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1106.8095100134090     
 Born           1   2.8876613631375159E-002
 Born           2   4.8221853020497972E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6287730118058414     
 Born           1   3.2169089932210959E-002
 Born           2   6.9202362105453240E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1382824422228284     
 Born           1   3.1658113352772861E-002
 Born           2   6.5534281365695974E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1383709090593284     
 Born           1   3.1658113352758845E-002
 Born           2   6.5534281367325191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2763385460662731     
 Born           1   3.1658113352759143E-002
 Born           2   6.5534281369508313E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1383736280982366     
 Born           1   3.2169089932211729E-002
 Born           2   6.9202362104639356E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2766533512781129     
 Born           1   3.1658113352762252E-002
 Born           2   6.5534281363179323E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2766487502995201     
 Born           1   3.1658113352762821E-002
 Born           2   6.5534281375059794E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2766514693362279     
 Born           1   3.2169089932212493E-002
 Born           2   6.9202362111190675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1382824422228017     
 Born           1   3.1658113352773284E-002
 Born           2   6.5534281369360902E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2763385460662278     
 Born           1   3.1658113352762286E-002
 Born           2   6.5534281365734002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1383709090593044     
 Born           1   3.1658113352758074E-002
 Born           2   6.5534281372062124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1383736280982273     
 Born           1   3.2169089932212500E-002
 Born           2   6.9202362104084828E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.196411804558366     
 Born           1   2.8542713080515592E-002
 Born           2   4.7398454173725703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0841998153902797     
 Born           1   3.1764406845834023E-002
 Born           2   6.7869506683553984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1289974069330824     
 Born           1   3.1266928542215744E-002
 Born           2   6.4291633179358322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1290854043961054     
 Born           1   3.1266928542212830E-002
 Born           2   6.4291633179506641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2577693804163141     
 Born           1   3.1266928542219526E-002
 Born           2   6.4291633187420978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1290881168385769     
 Born           1   3.1764406845835202E-002
 Born           2   6.7869506679383247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2580828113158482     
 Born           1   3.1266928542220448E-002
 Born           2   6.4291633188830156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2580782265607802     
 Born           1   3.1266928542207750E-002
 Born           2   6.4291633205999500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2580809389962830     
 Born           1   3.1764406845824954E-002
 Born           2   6.7869506698095100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1289974069330557     
 Born           1   3.1266928542217229E-002
 Born           2   6.4291633191497009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2577693804162671     
 Born           1   3.1266928542217742E-002
 Born           2   6.4291633188009239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1290854043960827     
 Born           1   3.1266928542216826E-002
 Born           2   6.4291633198066284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1290881168385680     
 Born           1   3.1764406845842912E-002
 Born           2   6.7869506674643468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1098.2765907421303     
 Born           1   2.8542713080515592E-002
 Born           2   4.7398454173725703E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4757646645294358     
 Born           1   3.1764406845834023E-002
 Born           2   6.7869506683553984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1289974069330824     
 Born           1   3.1266928542215744E-002
 Born           2   6.4291633179358322E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1290854043961054     
 Born           1   3.1266928542212830E-002
 Born           2   6.4291633179506641E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2577693804163141     
 Born           1   3.1266928542219526E-002
 Born           2   6.4291633187420978E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1290881168385769     
 Born           1   3.1764406845835202E-002
 Born           2   6.7869506679383247E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2580828113158482     
 Born           1   3.1266928542220448E-002
 Born           2   6.4291633188830156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2580782265607802     
 Born           1   3.1266928542207750E-002
 Born           2   6.4291633205999500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2580809389962830     
 Born           1   3.1764406845824954E-002
 Born           2   6.7869506698095100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1289974069330557     
 Born           1   3.1266928542217229E-002
 Born           2   6.4291633191497009E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2577693804162671     
 Born           1   3.1266928542217742E-002
 Born           2   6.4291633188009239E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1290854043960827     
 Born           1   3.1266928542216826E-002
 Born           2   6.4291633198066284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1290881168385680     
 Born           1   3.1764406845842912E-002
 Born           2   6.7869506674643468E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.766117492299497     
 Born           1   2.8415051685924900E-002
 Born           2   4.7103160308086358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0350449439608651     
 Born           1   3.1611249729279527E-002
 Born           2   6.7395584418397113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1242576142251295     
 Born           1   3.1118566536874056E-002
 Born           2   6.3849254619601084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1243454526026109     
 Born           1   3.1118566536876942E-002
 Born           2   6.3849254617494275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2482903291858607     
 Born           1   3.1118566536887552E-002
 Born           2   6.3849254616130173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1243481731297078     
 Born           1   3.1611249729287826E-002
 Born           2   6.7395584405120977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2486030668107126     
 Born           1   3.1118566536880787E-002
 Born           2   6.3849254617480425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2485984784300079     
 Born           1   3.1118566536883670E-002
 Born           2   6.3849254610669724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2486011989482533     
 Born           1   3.1611249729281671E-002
 Born           2   6.7395584405878766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1242576142251015     
 Born           1   3.1118566536887219E-002
 Born           2   6.3849254607666864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2482903291858136     
 Born           1   3.1118566536878851E-002
 Born           2   6.3849254612898397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1243454526025842     
 Born           1   3.1118566536880356E-002
 Born           2   6.3849254610040345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1243481731297011     
 Born           1   3.1611249729275190E-002
 Born           2   6.7395584417477642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.4678237105702     
 Born           1   2.8415051685924900E-002
 Born           2   4.7103160308086358E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4235543041577472     
 Born           1   3.1611249729279527E-002
 Born           2   6.7395584418397113E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1242576142251295     
 Born           1   3.1118566536874056E-002
 Born           2   6.3849254619601084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1243454526026109     
 Born           1   3.1118566536876942E-002
 Born           2   6.3849254617494275E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2482903291858607     
 Born           1   3.1118566536887552E-002
 Born           2   6.3849254616130173E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1243481731297078     
 Born           1   3.1611249729287826E-002
 Born           2   6.7395584405120977E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2486030668107126     
 Born           1   3.1118566536880787E-002
 Born           2   6.3849254617480425E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2485984784300079     
 Born           1   3.1118566536883670E-002
 Born           2   6.3849254610669724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2486011989482533     
 Born           1   3.1611249729281671E-002
 Born           2   6.7395584405878766E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1242576142251015     
 Born           1   3.1118566536887219E-002
 Born           2   6.3849254607666864E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2482903291858136     
 Born           1   3.1118566536878851E-002
 Born           2   6.3849254612898397E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1243454526025842     
 Born           1   3.1118566536880356E-002
 Born           2   6.3849254610040345E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1243481731297011     
 Born           1   3.1611249729275190E-002
 Born           2   6.7395584417477642E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.1242576142251033     
 Born           1   2.8386643754867984E-002
 Born           2   4.7089782757521028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0507289791655863     
 Born           1   3.1586847624602475E-002
 Born           2   6.7426829654149731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1179822943241069     
 Born           1   3.1093146570470048E-002
 Born           2   6.3871761858314227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1180701513777205     
 Born           1   3.1093146570476841E-002
 Born           2   6.3871761861817569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2357405974729492     
 Born           1   3.1093146570465083E-002
 Born           2   6.3871761861848767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1180729182369271     
 Born           1   3.1586847624603592E-002
 Born           2   6.7426829646597097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2360524456848339     
 Born           1   3.1093146570482347E-002
 Born           2   6.3871761857544769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2360478154985675     
 Born           1   3.1093146570465437E-002
 Born           2   6.3871761865560587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2360505823489447     
 Born           1   3.1586847624612995E-002
 Born           2   6.7426829648748954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1179822943240798     
 Born           1   3.1093146570466114E-002
 Born           2   6.3871761861852711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2357405974729048     
 Born           1   3.1093146570453926E-002
 Born           2   6.3871761863467589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1180701513776943     
 Born           1   3.1093146570472772E-002
 Born           2   6.3871761861581958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1180729182369191     
 Born           1   3.1586847624607728E-002
 Born           2   6.7426829635283231E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1091.6825414943994     
 Born           1   2.8386643754867984E-002
 Born           2   4.7089782757521028E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4386161828114519     
 Born           1   3.1586847624602475E-002
 Born           2   6.7426829654149731E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1179822943241069     
 Born           1   3.1093146570470048E-002
 Born           2   6.3871761858314227E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1180701513777205     
 Born           1   3.1093146570476841E-002
 Born           2   6.3871761861817569E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2357405974729492     
 Born           1   3.1093146570465083E-002
 Born           2   6.3871761861848767E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1180729182369271     
 Born           1   3.1586847624603592E-002
 Born           2   6.7426829646597097E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2360524456848339     
 Born           1   3.1093146570482347E-002
 Born           2   6.3871761857544769E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2360478154985675     
 Born           1   3.1093146570465437E-002
 Born           2   6.3871761865560587E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2360505823489447     
 Born           1   3.1586847624612995E-002
 Born           2   6.7426829648748954E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1179822943240798     
 Born           1   3.1093146570466114E-002
 Born           2   6.3871761861852711E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2357405974729048     
 Born           1   3.1093146570453926E-002
 Born           2   6.3871761863467589E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1180701513776943     
 Born           1   3.1093146570472772E-002
 Born           2   6.3871761861581958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1180729182369191     
 Born           1   3.1586847624607728E-002
 Born           2   6.7426829635283231E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.9429928558679239     
 Born           1   2.8336853808139776E-002
 Born           2   4.7068021009474648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0793696833662576     
 Born           1   3.1544443664213460E-002
 Born           2   6.7486652693234567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1068236767659956     
 Born           1   3.1048880947879318E-002
 Born           2   6.3915626347849455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1069115658205231     
 Born           1   3.1048880947876924E-002
 Born           2   6.3915626347928805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2134249759739282     
 Born           1   3.1048880947879921E-002
 Born           2   6.3915626354439913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1069144148278602     
 Born           1   3.1544443664216777E-002
 Born           2   6.7486652694961918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2137352425695900     
 Born           1   3.1048880947874016E-002
 Born           2   6.3915626346840835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2137305382845511     
 Born           1   3.1048880947885230E-002
 Born           2   6.3915626352429043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2137333872830984     
 Born           1   3.1544443664213842E-002
 Born           2   6.7486652702234597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1068236767659667     
 Born           1   3.1048880947874287E-002
 Born           2   6.3915626352750347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2134249759738829     
 Born           1   3.1048880947889147E-002
 Born           2   6.3915626345238086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1069115658204987     
 Born           1   3.1048880947883054E-002
 Born           2   6.3915626343566666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1069144148278531     
 Born           1   3.1544443664218054E-002
 Born           2   6.7486652689818287E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1086.7454887850718     
 Born           1   2.8336853808139776E-002
 Born           2   4.7068021009474648E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4661389505689222     
 Born           1   3.1544443664213460E-002
 Born           2   6.7486652693234567E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1068236767659956     
 Born           1   3.1048880947879318E-002
 Born           2   6.3915626347849455E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1069115658205231     
 Born           1   3.1048880947876924E-002
 Born           2   6.3915626347928805E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2134249759739282     
 Born           1   3.1048880947879921E-002
 Born           2   6.3915626354439913E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1069144148278602     
 Born           1   3.1544443664216777E-002
 Born           2   6.7486652694961918E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2137352425695900     
 Born           1   3.1048880947874016E-002
 Born           2   6.3915626346840835E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2137305382845511     
 Born           1   3.1048880947885230E-002
 Born           2   6.3915626352429043E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2137333872830984     
 Born           1   3.1544443664213842E-002
 Born           2   6.7486652702234597E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1068236767659667     
 Born           1   3.1048880947874287E-002
 Born           2   6.3915626352750347E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2134249759738829     
 Born           1   3.1048880947889147E-002
 Born           2   6.3915626345238086E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1069115658204987     
 Born           1   3.1048880947883054E-002
 Born           2   6.3915626343566666E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1069144148278531     
 Born           1   3.1544443664218054E-002
 Born           2   6.7486652689818287E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7674022623481331     
 Born           1   2.8267909109254065E-002
 Born           2   4.7041803960794665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1217089923177728     
 Born           1   3.1486575110022674E-002
 Born           2   6.7581257526669032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0909997401274909     
 Born           1   3.0988253968213874E-002
 Born           2   6.3986635929013191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0910876719423306     
 Born           1   3.0988253968226909E-002
 Born           2   6.3986635931559887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1817793885133483     
 Born           1   3.0988253968214467E-002
 Born           2   6.3986635919165979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0910906369264728     
 Born           1   3.1486575110028246E-002
 Born           2   6.7581257525078792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1820874120529767     
 Born           1   3.0988253968223675E-002
 Born           2   6.3986635933592522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1820826032064593     
 Born           1   3.0988253968210568E-002
 Born           2   6.3986635930237946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1820855681818720     
 Born           1   3.1486575110028704E-002
 Born           2   6.7581257529617412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0909997401274669     
 Born           1   3.0988253968211730E-002
 Born           2   6.3986635933284880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1817793885133066     
 Born           1   3.0988253968205835E-002
 Born           2   6.3986635923788502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0910876719423093     
 Born           1   3.0988253968208583E-002
 Born           2   6.3986635928854897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0910906369264675     
 Born           1   3.1486575110026213E-002
 Born           2   6.7581257525203706E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1079.7799689575193     
 Born           1   2.8267909109254065E-002
 Born           2   4.7041803960794665E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5068654122732417     
 Born           1   3.1486575110022674E-002
 Born           2   6.7581257526669032E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0909997401274909     
 Born           1   3.0988253968213874E-002
 Born           2   6.3986635929013191E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0910876719423306     
 Born           1   3.0988253968226909E-002
 Born           2   6.3986635931559887E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1817793885133483     
 Born           1   3.0988253968214467E-002
 Born           2   6.3986635919165979E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0910906369264728     
 Born           1   3.1486575110028246E-002
 Born           2   6.7581257525078792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1820874120529767     
 Born           1   3.0988253968223675E-002
 Born           2   6.3986635933592522E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1820826032064593     
 Born           1   3.0988253968210568E-002
 Born           2   6.3986635930237946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1820855681818720     
 Born           1   3.1486575110028704E-002
 Born           2   6.7581257529617412E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0909997401274669     
 Born           1   3.0988253968211730E-002
 Born           2   6.3986635933284880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1817793885133066     
 Born           1   3.0988253968205835E-002
 Born           2   6.3986635923788502E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0910876719423093     
 Born           1   3.0988253968208583E-002
 Born           2   6.3986635928854897E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0910906369264675     
 Born           1   3.1486575110026213E-002
 Born           2   6.7581257525203706E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4857284953173675     
 Born           1   2.8182996723122727E-002
 Born           2   4.7016775822916027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1788294625889115     
 Born           1   3.1416877602504306E-002
 Born           2   6.7719597618654345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0708191383031243     
 Born           1   3.0914824495624715E-002
 Born           2   6.4093138214839934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709071202659945     
 Born           1   3.0914824495623588E-002
 Born           2   6.4093138211706468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1414210959245974     
 Born           1   3.0914824495621916E-002
 Born           2   6.4093138210214145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709102322941453     
 Born           1   3.1416877602489089E-002
 Born           2   6.7719597633300398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1417262585523753     
 Born           1   3.0914824495630346E-002
 Born           2   6.4093138209518372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1417213172206395     
 Born           1   3.0914824495629361E-002
 Born           2   6.4093138209416145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1417244292401394     
 Born           1   3.1416877602494779E-002
 Born           2   6.7719597624541956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0708191383030985     
 Born           1   3.0914824495627151E-002
 Born           2   6.4093138208673074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1414210959245512     
 Born           1   3.0914824495628115E-002
 Born           2   6.4093138206569640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709071202659737     
 Born           1   3.0914824495624056E-002
 Born           2   6.4093138204269709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0709102322941368     
 Born           1   3.1416877602500705E-002
 Born           2   6.7719597620464556E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1070.9607660149641     
 Born           1   2.8182996723122727E-002
 Born           2   4.7016775822916027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5618768104372238     
 Born           1   3.1416877602504306E-002
 Born           2   6.7719597618654345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0708191383031243     
 Born           1   3.0914824495624715E-002
 Born           2   6.4093138214839934E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0709071202659945     
 Born           1   3.0914824495623588E-002
 Born           2   6.4093138211706468E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1414210959245974     
 Born           1   3.0914824495621916E-002
 Born           2   6.4093138210214145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0709102322941453     
 Born           1   3.1416877602489089E-002
 Born           2   6.7719597633300398E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1417262585523753     
 Born           1   3.0914824495630346E-002
 Born           2   6.4093138209518372E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1417213172206395     
 Born           1   3.0914824495629361E-002
 Born           2   6.4093138209416145E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1417244292401394     
 Born           1   3.1416877602494779E-002
 Born           2   6.7719597624541956E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0708191383030985     
 Born           1   3.0914824495627151E-002
 Born           2   6.4093138208673074E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1414210959245512     
 Born           1   3.0914824495628115E-002
 Born           2   6.4093138206569640E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0709071202659737     
 Born           1   3.0914824495624056E-002
 Born           2   6.4093138204269709E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0709102322941368     
 Born           1   3.1416877602500705E-002
 Born           2   6.7719597620464556E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.974877789238615     
 Born           1   2.8086203100791737E-002
 Born           2   4.7000245638408320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2521755865587707     
 Born           1   3.1340028978447218E-002
 Born           2   6.7913388194608740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0466686884401599     
 Born           1   3.0833168658364874E-002
 Born           2   6.4246040047823044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0467567240714364     
 Born           1   3.0833168658364479E-002
 Born           2   6.4246040047079064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0931236739798180     
 Born           1   3.0833168658366848E-002
 Born           2   6.4246040030176800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0467600108242237     
 Born           1   3.1340028978447253E-002
 Born           2   6.7913388194518426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0934254124949749     
 Born           1   3.0833168658367743E-002
 Born           2   6.4246040043070200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0934203138614480     
 Born           1   3.0833168658369343E-002
 Born           2   6.4246040033891303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0934236006056794     
 Born           1   3.1340028978453359E-002
 Born           2   6.7913388188821553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0466686884401355     
 Born           1   3.0833168658356756E-002
 Born           2   6.4246040041187361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0931236739797709     
 Born           1   3.0833168658361460E-002
 Born           2   6.4246040038575545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0467567240714128     
 Born           1   3.0833168658361314E-002
 Born           2   6.4246040034546853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0467600108242152     
 Born           1   3.1340028978448023E-002
 Born           2   6.7913388195331076E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1060.5081822084808     
 Born           1   2.8086203100791737E-002
 Born           2   4.7000245638408320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6326103386253648     
 Born           1   3.1340028978447218E-002
 Born           2   6.7913388194608740E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0466686884401599     
 Born           1   3.0833168658364874E-002
 Born           2   6.4246040047823044E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0467567240714364     
 Born           1   3.0833168658364479E-002
 Born           2   6.4246040047079064E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0931236739798180     
 Born           1   3.0833168658366848E-002
 Born           2   6.4246040030176800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0467600108242237     
 Born           1   3.1340028978447253E-002
 Born           2   6.7913388194518426E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0934254124949749     
 Born           1   3.0833168658367743E-002
 Born           2   6.4246040043070200E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0934203138614480     
 Born           1   3.0833168658369343E-002
 Born           2   6.4246040033891303E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0934236006056794     
 Born           1   3.1340028978453359E-002
 Born           2   6.7913388188821553E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0466686884401355     
 Born           1   3.0833168658356756E-002
 Born           2   6.4246040041187361E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0931236739797709     
 Born           1   3.0833168658361460E-002
 Born           2   6.4246040038575545E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0467567240714128     
 Born           1   3.0833168658361314E-002
 Born           2   6.4246040034546853E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0467600108242152     
 Born           1   3.1340028978448023E-002
 Born           2   6.7913388195331076E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.180491450795078     
 Born           1   2.7982441484459560E-002
 Born           2   4.7001116355011597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3435663504418391     
 Born           1   3.1261680313688964E-002
 Born           2   6.8177097151452838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0189990252722656     
 Born           1   3.0748809976585939E-002
 Born           2   6.4458785669305600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0190871140140492     
 Born           1   3.0748809976587542E-002
 Born           2   6.4458785668259819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0377883243535013     
 Born           1   3.0748809976590890E-002
 Born           2   6.4458785662901543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0190905993204180     
 Born           1   3.1261680313693391E-002
 Born           2   6.8177097147753663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0380861392698266     
 Born           1   3.0748809976582969E-002
 Born           2   6.4458785674214068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0380808620435467     
 Born           1   3.0748809976585727E-002
 Born           2   6.4458785666580539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0380843473414760     
 Born           1   3.1261680313694411E-002
 Born           2   6.8177097148043334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0189990252722425     
 Born           1   3.0748809976582081E-002
 Born           2   6.4458785669581868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0377883243534516     
 Born           1   3.0748809976574563E-002
 Born           2   6.4458785670040079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0190871140140247     
 Born           1   3.0748809976586487E-002
 Born           2   6.4458785668652328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0190905993204136     
 Born           1   3.1261680313691774E-002
 Born           2   6.8177097151109309E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1048.6814912979701     
 Born           1   2.7982441484459560E-002
 Born           2   4.7001116355011597E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7208661865698796     
 Born           1   3.1261680313688964E-002
 Born           2   6.8177097151452838E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0189990252722656     
 Born           1   3.0748809976585939E-002
 Born           2   6.4458785669305600E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0190871140140492     
 Born           1   3.0748809976587542E-002
 Born           2   6.4458785668259819E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0377883243535013     
 Born           1   3.0748809976590890E-002
 Born           2   6.4458785662901543E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0190905993204180     
 Born           1   3.1261680313693391E-002
 Born           2   6.8177097147753663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0380861392698266     
 Born           1   3.0748809976582969E-002
 Born           2   6.4458785674214068E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0380808620435467     
 Born           1   3.0748809976585727E-002
 Born           2   6.4458785666580539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0380843473414760     
 Born           1   3.1261680313694411E-002
 Born           2   6.8177097148043334E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0189990252722425     
 Born           1   3.0748809976582081E-002
 Born           2   6.4458785669581868E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0377883243534516     
 Born           1   3.0748809976574563E-002
 Born           2   6.4458785670040079E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0190871140140247     
 Born           1   3.0748809976586487E-002
 Born           2   6.4458785668652328E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0190905993204136     
 Born           1   3.1261680313691774E-002
 Born           2   6.8177097151109309E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.075142239177353     
 Born           1   2.7877352732224317E-002
 Born           2   4.7029776357535462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4551894476868634     
 Born           1   3.1188360161803562E-002
 Born           2   6.8527901495046584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0024335936091893     
 Born           1   3.0668122854571263E-002
 Born           2   6.4747300230326516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9883942026309849     
 Born           1   3.0668122854568516E-002
 Born           2   6.4747300229835183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0061509989282031     
 Born           1   3.0668122854572960E-002
 Born           2   6.4747300235693168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0037174055531621     
 Born           1   3.1188360161801335E-002
 Born           2   6.8527901495394816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9767002680812888     
 Born           1   3.0668122854571173E-002
 Born           2   6.4747300232035138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0061509989280735     
 Born           1   3.0668122854569855E-002
 Born           2   6.4747300234269272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9766984982929467     
 Born           1   3.1188360161802483E-002
 Born           2   6.8527901498483464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0024335936091751     
 Born           1   3.0668122854580090E-002
 Born           2   6.4747300221707814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0061509989282049     
 Born           1   3.0668122854572401E-002
 Born           2   6.4747300231953213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9883942026309651     
 Born           1   3.0668122854575909E-002
 Born           2   6.4747300228235036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0037174055531408     
 Born           1   3.1188360161810286E-002
 Born           2   6.8527901484871238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1035.7710977960437     
 Born           1   2.7877352732224317E-002
 Born           2   4.7029776357535462E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8287935601975480     
 Born           1   3.1188360161803562E-002
 Born           2   6.8527901495046584E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0024335936091893     
 Born           1   3.0668122854571263E-002
 Born           2   6.4747300230326516E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9883942026309849     
 Born           1   3.0668122854568516E-002
 Born           2   6.4747300229835183E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0061509989282031     
 Born           1   3.0668122854572960E-002
 Born           2   6.4747300235693168E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0037174055531621     
 Born           1   3.1188360161801335E-002
 Born           2   6.8527901495394816E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9767002680812888     
 Born           1   3.0668122854571173E-002
 Born           2   6.4747300232035138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0061509989280735     
 Born           1   3.0668122854569855E-002
 Born           2   6.4747300234269272E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9766984982929467     
 Born           1   3.1188360161802483E-002
 Born           2   6.8527901498483464E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0024335936091751     
 Born           1   3.0668122854580090E-002
 Born           2   6.4747300221707814E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0061509989282049     
 Born           1   3.0668122854572401E-002
 Born           2   6.4747300231953213E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9883942026309651     
 Born           1   3.0668122854575909E-002
 Born           2   6.4747300228235036E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0037174055531408     
 Born           1   3.1188360161810286E-002
 Born           2   6.8527901484871238E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.654241355772182     
 Born           1   2.7777165854036324E-002
 Born           2   4.7097925795353296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5895506555137660     
 Born           1   3.1127337053910426E-002
 Born           2   6.8985570191973923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0111282982984657     
 Born           1   3.0598194909345618E-002
 Born           2   6.5129860903635536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9551948913834476     
 Born           1   3.0598194909348987E-002
 Born           2   6.5129860902839298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0235523096358348     
 Born           1   3.0598194909356047E-002
 Born           2   6.5129860886502716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0124240116042786     
 Born           1   3.1127337053905024E-002
 Born           2   6.8985570190900589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9103016061521143     
 Born           1   3.0598194909353903E-002
 Born           2   6.5129860890330573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0235523096357086     
 Born           1   3.0598194909354757E-002
 Born           2   6.5129860884126538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9102998603100088     
 Born           1   3.1127337053910659E-002
 Born           2   6.8985570196012779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0111282982984484     
 Born           1   3.0598194909355312E-002
 Born           2   6.5129860891732907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0235523096358348     
 Born           1   3.0598194909362969E-002
 Born           2   6.5129860881314063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9551948913834269     
 Born           1   3.0598194909359937E-002
 Born           2   6.5129860889533224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0124240116042569     
 Born           1   3.1127337053914472E-002
 Born           2   6.8985570188751890E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1022.0892064940375     
 Born           1   2.7777165854036324E-002
 Born           2   4.7097925795353296E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9588279534319692     
 Born           1   3.1127337053910426E-002
 Born           2   6.8985570191973923E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0111282982984657     
 Born           1   3.0598194909345618E-002
 Born           2   6.5129860903635536E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9551948913834476     
 Born           1   3.0598194909348987E-002
 Born           2   6.5129860902839298E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0235523096358348     
 Born           1   3.0598194909356047E-002
 Born           2   6.5129860886502716E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0124240116042786     
 Born           1   3.1127337053905024E-002
 Born           2   6.8985570190900589E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9103016061521143     
 Born           1   3.0598194909353903E-002
 Born           2   6.5129860890330573E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0235523096357086     
 Born           1   3.0598194909354757E-002
 Born           2   6.5129860884126538E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9102998603100088     
 Born           1   3.1127337053910659E-002
 Born           2   6.8985570196012779E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0111282982984484     
 Born           1   3.0598194909355312E-002
 Born           2   6.5129860891732907E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0235523096358348     
 Born           1   3.0598194909362969E-002
 Born           2   6.5129860881314063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9551948913834269     
 Born           1   3.0598194909359937E-002
 Born           2   6.5129860889533224E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0124240116042569     
 Born           1   3.1127337053914472E-002
 Born           2   6.8985570188751890E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.939014717253244     
 Born           1   2.7688494654582792E-002
 Born           2   4.7218290019090565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7493273228464705     
 Born           1   3.1086414241684079E-002
 Born           2   6.9572201089094531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0229568839545791     
 Born           1   3.0546622880034614E-002
 Born           2   6.5626829303220982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9199943815854836     
 Born           1   3.0546622880032553E-002
 Born           2   6.5626829306378681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0472243339345031     
 Born           1   3.0546622880039759E-002
 Born           2   6.5626829295942638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0242674502878666     
 Born           1   3.1086414241668775E-002
 Born           2   6.9572201097835653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8399005612009693     
 Born           1   3.0546622880032202E-002
 Born           2   6.5626829307271006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0472243339343681     
 Born           1   3.0546622880039481E-002
 Born           2   6.5626829299266504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8398988407513350     
 Born           1   3.1086414241674135E-002
 Born           2   6.9572201091833551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0229568839545640     
 Born           1   3.0546622880041608E-002
 Born           2   6.5626829293516614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0472243339344995     
 Born           1   3.0546622880042479E-002
 Born           2   6.5626829299708276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9199943815854621     
 Born           1   3.0546622880038832E-002
 Born           2   6.5626829297645419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0242674502878439     
 Born           1   3.1086414241673060E-002
 Born           2   6.9572201099037519E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1007.9585578246625     
 Born           1   2.7688494654582792E-002
 Born           2   4.7218290019090565E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1135268950140729     
 Born           1   3.1086414241684079E-002
 Born           2   6.9572201089094531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0229568839545791     
 Born           1   3.0546622880034614E-002
 Born           2   6.5626829303220982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9199943815854836     
 Born           1   3.0546622880032553E-002
 Born           2   6.5626829306378681E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0472243339345031     
 Born           1   3.0546622880039759E-002
 Born           2   6.5626829295942638E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0242674502878666     
 Born           1   3.1086414241668775E-002
 Born           2   6.9572201097835653E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8399005612009693     
 Born           1   3.0546622880032202E-002
 Born           2   6.5626829307271006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0472243339343681     
 Born           1   3.0546622880039481E-002
 Born           2   6.5626829299266504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8398988407513350     
 Born           1   3.1086414241674135E-002
 Born           2   6.9572201091833551E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0229568839545640     
 Born           1   3.0546622880041608E-002
 Born           2   6.5626829293516614E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0472243339344995     
 Born           1   3.0546622880042479E-002
 Born           2   6.5626829299708276E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9199943815854621     
 Born           1   3.0546622880038832E-002
 Born           2   6.5626829297645419E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0242674502878439     
 Born           1   3.1086414241673060E-002
 Born           2   6.9572201099037519E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.982485859719986     
 Born           1   2.7618030311883760E-002
 Born           2   4.7404138000874998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9370321892833937     
 Born           1   3.1073612204910027E-002
 Born           2   7.0311683981958865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0385786165576820     
 Born           1   3.0521198977124929E-002
 Born           2   6.6260126078678767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8832407765978350     
 Born           1   3.0521198977126809E-002
 Born           2   6.6260126080979633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0784861071560439     
 Born           1   3.0521198977121192E-002
 Born           2   6.6260126088623652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0399074909576735     
 Born           1   3.1073612204914249E-002
 Born           2   7.0311683972918164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7663933472790512     
 Born           1   3.0521198977125567E-002
 Born           2   6.6260126076748602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0784861071559142     
 Born           1   3.0521198977119402E-002
 Born           2   6.6260126085793152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7663916533597805     
 Born           1   3.1073612204916900E-002
 Born           2   7.0311683979412928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0385786165576660     
 Born           1   3.0521198977127299E-002
 Born           2   6.6260126078418355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0784861071560501     
 Born           1   3.0521198977119225E-002
 Born           2   6.6260126080503370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8832407765978145     
 Born           1   3.0521198977116422E-002
 Born           2   6.6260126082917509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0399074909576522     
 Born           1   3.1073612204917816E-002
 Born           2   7.0311683974247694E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   993.69829931414540     
 Born           1   2.7618030311883760E-002
 Born           2   4.7404138000874998E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2952082529450148     
 Born           1   3.1073612204910027E-002
 Born           2   7.0311683981958865E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0385786165576820     
 Born           1   3.0521198977124929E-002
 Born           2   6.6260126078678767E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8832407765978350     
 Born           1   3.0521198977126809E-002
 Born           2   6.6260126080979633E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0784861071560439     
 Born           1   3.0521198977121192E-002
 Born           2   6.6260126088623652E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0399074909576735     
 Born           1   3.1073612204914249E-002
 Born           2   7.0311683972918164E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7663933472790512     
 Born           1   3.0521198977125567E-002
 Born           2   6.6260126076748602E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0784861071559142     
 Born           1   3.0521198977119402E-002
 Born           2   6.6260126085793152E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7663916533597805     
 Born           1   3.1073612204916900E-002
 Born           2   7.0311683979412928E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0385786165576660     
 Born           1   3.0521198977127299E-002
 Born           2   6.6260126078418355E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0784861071560501     
 Born           1   3.0521198977119225E-002
 Born           2   6.6260126080503370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8832407765978145     
 Born           1   3.0521198977116422E-002
 Born           2   6.6260126082917509E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0399074909576522     
 Born           1   3.1073612204917816E-002
 Born           2   7.0311683974247694E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.876707296068354     
 Born           1   2.7572064200901653E-002
 Born           2   4.7668470098641470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1543253140174459     
 Born           1   3.1096665840423397E-002
 Born           2   7.1228675409091763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0586644541635262     
 Born           1   3.0529416859643086E-002
 Born           2   6.7052249545999405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8452608141173872     
 Born           1   3.0529416859651576E-002
 Born           2   6.7052249554510555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1186800738212046     
 Born           1   3.0529416859647260E-002
 Born           2   6.7052249555491338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0600156200813484     
 Born           1   3.1096665840414005E-002
 Born           2   7.1228675413207232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6904334520769835     
 Born           1   3.0529416859658081E-002
 Born           2   6.7052249551059255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1186800738210723     
 Born           1   3.0529416859651617E-002
 Born           2   6.7052249555284106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6904317856262741     
 Born           1   3.1096665840425634E-002
 Born           2   7.1228675414243621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0586644541635097     
 Born           1   3.0529416859645855E-002
 Born           2   6.7052249552517507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1186800738212055     
 Born           1   3.0529416859650323E-002
 Born           2   6.7052249562460820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8452608141173668     
 Born           1   3.0529416859642541E-002
 Born           2   6.7052249555714588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0600156200813262     
 Born           1   3.1096665840424025E-002
 Born           2   7.1228675419657882E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   979.60532355832379     
 Born           1   2.7572064200901653E-002
 Born           2   4.7668470098641470E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5052270821087914     
 Born           1   3.1096665840423397E-002
 Born           2   7.1228675409091763E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0586644541635262     
 Born           1   3.0529416859643086E-002
 Born           2   6.7052249545999405E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8452608141173872     
 Born           1   3.0529416859651576E-002
 Born           2   6.7052249554510555E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1186800738212046     
 Born           1   3.0529416859647260E-002
 Born           2   6.7052249555491338E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0600156200813484     
 Born           1   3.1096665840414005E-002
 Born           2   7.1228675413207232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6904334520769835     
 Born           1   3.0529416859658081E-002
 Born           2   6.7052249551059255E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1186800738210723     
 Born           1   3.0529416859651617E-002
 Born           2   6.7052249555284106E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6904317856262741     
 Born           1   3.1096665840425634E-002
 Born           2   7.1228675414243621E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0586644541635097     
 Born           1   3.0529416859645855E-002
 Born           2   6.7052249552517507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1186800738212055     
 Born           1   3.0529416859650323E-002
 Born           2   6.7052249562460820E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8452608141173668     
 Born           1   3.0529416859642541E-002
 Born           2   6.7052249555714588E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0600156200813262     
 Born           1   3.1096665840424025E-002
 Born           2   7.1228675419657882E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.756711064908185     
 Born           1   2.7555738530379102E-002
 Born           2   4.8022660226461584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4007232016044009     
 Born           1   3.1162221580743603E-002
 Born           2   7.2346735631282575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0838428991345923     
 Born           1   3.0577686218010335E-002
 Born           2   6.8024516820015601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8061702897468837     
 Born           1   3.0577686218012816E-002
 Born           2   6.8024516813521704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1690637569296607     
 Born           1   3.0577686218013413E-002
 Born           2   6.8024516823795008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0852208582995053     
 Born           1   3.1162221580740744E-002
 Born           2   7.2346735629683336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6166752395117463     
 Born           1   3.0577686218013378E-002
 Born           2   6.8024516807081462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1690637569295310     
 Born           1   3.0577686218004656E-002
 Born           2   6.8024516826105158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6164297539301566     
 Born           1   3.1162221580733764E-002
 Born           2   7.2346735630549682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0838428991345745     
 Born           1   3.0577686218007487E-002
 Born           2   6.8024516816223604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1690637569296651     
 Born           1   3.0577686218011709E-002
 Born           2   6.8024516816969616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8061702897468646     
 Born           1   3.0577686218011175E-002
 Born           2   6.8024516822081508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0852208582994831     
 Born           1   3.1162221580736487E-002
 Born           2   7.2346735631622025E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   965.92844271343790     
 Born           1   2.7555738530379102E-002
 Born           2   4.8022660226461584E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7426412726986236     
 Born           1   3.1162221580743603E-002
 Born           2   7.2346735631282575E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0838428991345923     
 Born           1   3.0577686218010335E-002
 Born           2   6.8024516820015601E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8061702897468837     
 Born           1   3.0577686218012816E-002
 Born           2   6.8024516813521704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1690637569296607     
 Born           1   3.0577686218013413E-002
 Born           2   6.8024516823795008E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0852208582995053     
 Born           1   3.1162221580740744E-002
 Born           2   7.2346735629683336E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6166752395117463     
 Born           1   3.0577686218013378E-002
 Born           2   6.8024516807081462E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1690637569295310     
 Born           1   3.0577686218004656E-002
 Born           2   6.8024516826105158E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6164297539301566     
 Born           1   3.1162221580733764E-002
 Born           2   7.2346735630549682E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0838428991345745     
 Born           1   3.0577686218007487E-002
 Born           2   6.8024516816223604E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1690637569296651     
 Born           1   3.0577686218011709E-002
 Born           2   6.8024516816969616E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8061702897468646     
 Born           1   3.0577686218011175E-002
 Born           2   6.8024516822081508E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0852208582994831     
 Born           1   3.1162221580736487E-002
 Born           2   7.2346735631622025E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.789743482908964     
 Born           1   2.7571875426171621E-002
 Born           2   4.8474230947191428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6714068263545085     
 Born           1   3.1274565119911904E-002
 Born           2   7.3685088109682470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1146078438586122     
 Born           1   3.0670092488677813E-002
 Born           2   6.9194032814841720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8176391499912330     
 Born           1   3.0670092488682531E-002
 Born           2   6.9194032810056919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2306253862719077     
 Born           1   3.0670092488670166E-002
 Born           2   6.9194032811703389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1160175430192116     
 Born           1   3.1274565119904424E-002
 Born           2   7.3685088116582807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6708274430578665     
 Born           1   3.0670092488667991E-002
 Born           2   6.9194032825707080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2306253862717673     
 Born           1   3.0670092488668858E-002
 Born           2   6.9194032819259695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6705776460331734     
 Born           1   3.1274565119896548E-002
 Born           2   7.3685088121244754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1146078438585918     
 Born           1   3.0670092488675825E-002
 Born           2   6.9194032806130793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2306253862719014     
 Born           1   3.0670092488680911E-002
 Born           2   6.9194032811722064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8176391499912252     
 Born           1   3.0670092488673476E-002
 Born           2   6.9194032811212557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1160175430191872     
 Born           1   3.1274565119908955E-002
 Born           2   7.3685088113808063E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   952.83179608082730     
 Born           1   2.7571875426171621E-002
 Born           2   4.8474230947191428E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0019786959281758     
 Born           1   3.1274565119911904E-002
 Born           2   7.3685088109682470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1146078438586122     
 Born           1   3.0670092488677813E-002
 Born           2   6.9194032814841720E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8176391499912330     
 Born           1   3.0670092488682531E-002
 Born           2   6.9194032810056919E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2306253862719077     
 Born           1   3.0670092488670166E-002
 Born           2   6.9194032811703389E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1160175430192116     
 Born           1   3.1274565119904424E-002
 Born           2   7.3685088116582807E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6708274430578665     
 Born           1   3.0670092488667991E-002
 Born           2   6.9194032825707080E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2306253862717673     
 Born           1   3.0670092488668858E-002
 Born           2   6.9194032819259695E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6705776460331734     
 Born           1   3.1274565119896548E-002
 Born           2   7.3685088121244754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1146078438585918     
 Born           1   3.0670092488675825E-002
 Born           2   6.9194032806130793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2306253862719014     
 Born           1   3.0670092488680911E-002
 Born           2   6.9194032811722064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8176391499912252     
 Born           1   3.0670092488673476E-002
 Born           2   6.9194032811212557E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1160175430191872     
 Born           1   3.1274565119908955E-002
 Born           2   7.3685088113808063E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.130790152108222     
 Born           1   2.7619190528944841E-002
 Born           2   4.9023327610816020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0893430680967704     
 Born           1   3.1433654542639175E-002
 Born           2   7.5253235513071426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1511676238997719     
 Born           1   3.0806485035831409E-002
 Born           2   7.0568688234188016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8499713724923430     
 Born           1   3.0806485035839201E-002
 Born           2   7.0568688238705968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3037818973066111     
 Born           1   3.0806485035839389E-002
 Born           2   7.0568688224554514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1526142741403160     
 Born           1   3.1433654542636809E-002
 Born           2   7.5253235510798627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7351172332005924     
 Born           1   3.0806485035838990E-002
 Born           2   7.0568688234047070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3037818973064637     
 Born           1   3.0806485035839482E-002
 Born           2   7.0568688229335100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7348623655839526     
 Born           1   3.1433654542626650E-002
 Born           2   7.5253235511866674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1511676238997550     
 Born           1   3.0806485035843195E-002
 Born           2   7.0568688231506472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3037818973066084     
 Born           1   3.0806485035835336E-002
 Born           2   7.0568688230785736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8499713724923312     
 Born           1   3.0806485035843861E-002
 Born           2   7.0568688230776317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1526142741402903     
 Born           1   3.1433654542636594E-002
 Born           2   7.5253235510559994E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   940.34320334782660     
 Born           1   2.7619190528944841E-002
 Born           2   4.9023327610816020E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2700537387307493     
 Born           1   3.1433654542639175E-002
 Born           2   7.5253235513071426E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1511676238997719     
 Born           1   3.0806485035831409E-002
 Born           2   7.0568688234188016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8499713724923430     
 Born           1   3.0806485035839201E-002
 Born           2   7.0568688238705968E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3037818973066111     
 Born           1   3.0806485035839389E-002
 Born           2   7.0568688224554514E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1526142741403160     
 Born           1   3.1433654542636809E-002
 Born           2   7.5253235510798627E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7351172332005924     
 Born           1   3.0806485035838990E-002
 Born           2   7.0568688234047070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3037818973064637     
 Born           1   3.0806485035839482E-002
 Born           2   7.0568688229335100E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7348623655839526     
 Born           1   3.1433654542626650E-002
 Born           2   7.5253235511866674E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1511676238997550     
 Born           1   3.0806485035843195E-002
 Born           2   7.0568688231506472E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3037818973066084     
 Born           1   3.0806485035835336E-002
 Born           2   7.0568688230785736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8499713724923312     
 Born           1   3.0806485035843861E-002
 Born           2   7.0568688230776317E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1526142741402903     
 Born           1   3.1433654542636594E-002
 Born           2   7.5253235510559994E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.718873751166917     
 Born           1   2.7689697563317666E-002
 Born           2   4.9657408978631169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8000605902963152     
 Born           1   3.1632218630437983E-002
 Born           2   7.7042491831256154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1932103553375168     
 Born           1   3.0979664442507621E-002
 Born           2   7.2139339421320242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8871127846441409     
 Born           1   3.0979664442503406E-002
 Born           2   7.2139339423513461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3879094334623199     
 Born           1   3.0979664442507750E-002
 Born           2   7.2139339422222650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1946990790183150     
 Born           1   3.1632218630439288E-002
 Born           2   7.7042491823632329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8090088818967316     
 Born           1   3.0979664442507385E-002
 Born           2   7.2139339422147027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3879094334621769     
 Born           1   3.0979664442512701E-002
 Born           2   7.2139339419179539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8087482153046812     
 Born           1   3.1632218630440911E-002
 Born           2   7.7042491817193347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1932103553374982     
 Born           1   3.0979664442513030E-002
 Born           2   7.2139339418922691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3879094334623252     
 Born           1   3.0979664442506865E-002
 Born           2   7.2139339422441551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8871127846441293     
 Born           1   3.0979664442510831E-002
 Born           2   7.2139339419663377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1946990790182928     
 Born           1   3.1632218630439794E-002
 Born           2   7.7042491826806873E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   928.28346556824158     
 Born           1   2.7689697563317666E-002
 Born           2   4.9657408978631169E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8000605902963152     
 Born           1   3.1632218630437983E-002
 Born           2   7.7042491831256154E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1932103553375168     
 Born           1   3.0979664442507621E-002
 Born           2   7.2139339421320242E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8871127846441409     
 Born           1   3.0979664442503406E-002
 Born           2   7.2139339423513461E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3879094334623199     
 Born           1   3.0979664442507750E-002
 Born           2   7.2139339422222650E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1946990790183150     
 Born           1   3.1632218630439288E-002
 Born           2   7.7042491823632329E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8090088818967316     
 Born           1   3.0979664442507385E-002
 Born           2   7.2139339422147027E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3879094334621769     
 Born           1   3.0979664442512701E-002
 Born           2   7.2139339419179539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8087482153046812     
 Born           1   3.1632218630440911E-002
 Born           2   7.7042491817193347E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1932103553374982     
 Born           1   3.0979664442513030E-002
 Born           2   7.2139339418922691E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3879094334623252     
 Born           1   3.0979664442506865E-002
 Born           2   7.2139339422441551E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8871127846441293     
 Born           1   3.0979664442510831E-002
 Born           2   7.2139339419663377E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1946990790182928     
 Born           1   3.1632218630439794E-002
 Born           2   7.7042491826806873E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.412285722052303     
 Born           1   2.7765261629977132E-002
 Born           2   5.0343893403117201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6384004713673184     
 Born           1   3.1851814139011649E-002
 Born           2   7.9013664143244019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2395667741751404     
 Born           1   3.1171572603398843E-002
 Born           2   7.3868497237780483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9280625411002583     
 Born           1   3.1171572603403485E-002
 Born           2   7.3868497232567937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4806687692305580     
 Born           1   3.1171572603400075E-002
 Born           2   7.3868497233270988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2411019961486631     
 Born           1   3.1851814139011454E-002
 Born           2   7.9013664145803847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8904758130468342     
 Born           1   3.1171572603400949E-002
 Born           2   7.3868497238663240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4806687692304115     
 Born           1   3.1171572603396140E-002
 Born           2   7.3868497242546188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8902087531947847     
 Born           1   3.1851814139006528E-002
 Born           2   7.9013664149958252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2395667741751222     
 Born           1   3.1171572603397823E-002
 Born           2   7.3868497234487503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4806687692305633     
 Born           1   3.1171572603398000E-002
 Born           2   7.3868497237474168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9280625411002477     
 Born           1   3.1171572603397479E-002
 Born           2   7.3868497236130842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2411019961486400     
 Born           1   3.1851814139004613E-002
 Born           2   7.9013664150261761E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   916.17724479169021     
 Born           1   2.7765261629977132E-002
 Born           2   5.0343893403117201E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6384004713673184     
 Born           1   3.1851814139011649E-002
 Born           2   7.9013664143244019E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2395667741751404     
 Born           1   3.1171572603398843E-002
 Born           2   7.3868497237780483E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9280625411002583     
 Born           1   3.1171572603403485E-002
 Born           2   7.3868497232567937E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4806687692305580     
 Born           1   3.1171572603400075E-002
 Born           2   7.3868497233270988E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2411019961486631     
 Born           1   3.1851814139011454E-002
 Born           2   7.9013664145803847E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8904758130468342     
 Born           1   3.1171572603400949E-002
 Born           2   7.3868497238663240E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4806687692304115     
 Born           1   3.1171572603396140E-002
 Born           2   7.3868497242546188E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8902087531947847     
 Born           1   3.1851814139006528E-002
 Born           2   7.9013664149958252E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2395667741751222     
 Born           1   3.1171572603397823E-002
 Born           2   7.3868497234487503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4806687692305633     
 Born           1   3.1171572603398000E-002
 Born           2   7.3868497237474168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9280625411002477     
 Born           1   3.1171572603397479E-002
 Born           2   7.3868497236130842E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2411019961486400     
 Born           1   3.1851814139004613E-002
 Born           2   7.9013664150261761E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.040935822005032     
 Born           1   2.7813766627731849E-002
 Born           2   5.1021393643265484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6044176138653157     
 Born           1   3.2058235591928372E-002
 Born           2   8.1081261134918070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2877863348766643     
 Born           1   3.1348877920197755E-002
 Born           2   7.5675930316935233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9707119850933419     
 Born           1   3.1348877920196118E-002
 Born           2   7.5675930310042960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5771571718571709     
 Born           1   3.1348877920194536E-002
 Born           2   7.5675930321617184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2893708383205560     
 Born           1   3.2058235591924292E-002
 Born           2   8.1081261139133705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9752614343978512     
 Born           1   3.1348877920198727E-002
 Born           2   7.5675930306381026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5771571718570181     
 Born           1   3.1348877920192378E-002
 Born           2   7.5675930340234453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9749876774675270     
 Born           1   3.2058235591933749E-002
 Born           2   8.1081261126599840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2877863348766470     
 Born           1   3.1348877920196673E-002
 Born           2   7.5675930311414245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5771571718571744     
 Born           1   3.1348877920193821E-002
 Born           2   7.5675930330800444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9707119850933292     
 Born           1   3.1348877920196791E-002
 Born           2   7.5675930321142046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2893708383205320     
 Born           1   3.2058235591939099E-002
 Born           2   8.1081261130350353E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   903.16291479897041     
 Born           1   2.7813766627731849E-002
 Born           2   5.1021393643265484E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6044176138653157     
 Born           1   3.2058235591928372E-002
 Born           2   8.1081261134918070E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2877863348766643     
 Born           1   3.1348877920197755E-002
 Born           2   7.5675930316935233E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9707119850933419     
 Born           1   3.1348877920196118E-002
 Born           2   7.5675930310042960E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5771571718571709     
 Born           1   3.1348877920194536E-002
 Born           2   7.5675930321617184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2893708383205560     
 Born           1   3.2058235591924292E-002
 Born           2   8.1081261139133705E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9752614343978512     
 Born           1   3.1348877920198727E-002
 Born           2   7.5675930306381026E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5771571718570181     
 Born           1   3.1348877920192378E-002
 Born           2   7.5675930340234453E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9749876774675270     
 Born           1   3.2058235591933749E-002
 Born           2   8.1081261126599840E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2877863348766470     
 Born           1   3.1348877920196673E-002
 Born           2   7.5675930311414245E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5771571718571744     
 Born           1   3.1348877920193821E-002
 Born           2   7.5675930330800444E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9707119850933292     
 Born           1   3.1348877920196791E-002
 Born           2   7.5675930321142046E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2893708383205320     
 Born           1   3.2058235591939099E-002
 Born           2   8.1081261130350353E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.342652296020610     
 Born           1   2.7786489979117257E-002
 Born           2   5.1592360668817054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6767353011855999     
 Born           1   3.2197836602431779E-002
 Born           2   8.3097773655594660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3337328690947023     
 Born           1   3.1459480697301971E-002
 Born           2   7.7424523390819979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0114917701064909     
 Born           1   3.1459480697303581E-002
 Born           2   7.7424523393578921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690993713977909     
 Born           1   3.1459480697303081E-002
 Born           2   7.7424523392891510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3353665039431495     
 Born           1   3.2197836602431883E-002
 Born           2   8.3097773651957514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0561725219670413     
 Born           1   3.1459480697304608E-002
 Born           2   7.7424523394321816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690993713976354     
 Born           1   3.1459480697311096E-002
 Born           2   7.7424523383881654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0558922631475331     
 Born           1   3.2197836602435442E-002
 Born           2   8.3097773658797136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3337328690946832     
 Born           1   3.1459480697293540E-002
 Born           2   7.7424523387501182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6690993713977980     
 Born           1   3.1459480697303248E-002
 Born           2   7.7424523382772054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0114917701064750     
 Born           1   3.1459480697297731E-002
 Born           2   7.7424523394832028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3353665039431233     
 Born           1   3.2197836602436782E-002
 Born           2   8.3097773648649925E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   887.95334641112061     
 Born           1   2.7786489979117257E-002
 Born           2   5.1592360668817054E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6767353011855999     
 Born           1   3.2197836602431779E-002
 Born           2   8.3097773655594660E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3337328690947023     
 Born           1   3.1459480697301971E-002
 Born           2   7.7424523390819979E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0114917701064909     
 Born           1   3.1459480697303581E-002
 Born           2   7.7424523393578921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6690993713977909     
 Born           1   3.1459480697303081E-002
 Born           2   7.7424523392891510E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3353665039431495     
 Born           1   3.2197836602431883E-002
 Born           2   8.3097773651957514E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0561725219670413     
 Born           1   3.1459480697304608E-002
 Born           2   7.7424523394321816E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6690993713976354     
 Born           1   3.1459480697311096E-002
 Born           2   7.7424523383881654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0558922631475331     
 Born           1   3.2197836602435442E-002
 Born           2   8.3097773658797136E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3337328690946832     
 Born           1   3.1459480697293540E-002
 Born           2   7.7424523387501182E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6690993713977980     
 Born           1   3.1459480697303248E-002
 Born           2   7.7424523382772054E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0114917701064750     
 Born           1   3.1459480697297731E-002
 Born           2   7.7424523394832028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3353665039431233     
 Born           1   3.2197836602436782E-002
 Born           2   8.3097773648649925E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.796142032239672     
 Born           1   2.7619999997474644E-002
 Born           2   5.1923649671195737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801071526939054     
 Born           1   3.2198215912651554E-002
 Born           2   8.4847471806592339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714668284741434     
 Born           1   3.1433295311450317E-002
 Born           2   7.8915152959839008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0452646638457717     
 Born           1   3.1433295311450803E-002
 Born           2   7.8915152956195411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7446118765453482     
 Born           1   3.1433295311449595E-002
 Born           2   7.8915152951022723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3731450500671123     
 Born           1   3.2198215912640840E-002
 Born           2   8.4847471807123612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1228695624811120     
 Born           1   3.1433295311447930E-002
 Born           2   7.8915152955447542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7446118765451910     
 Born           1   3.1433295311461718E-002
 Born           2   7.8915152948068530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1225837236463265     
 Born           1   3.2198215912646211E-002
 Born           2   8.4847471813504996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714668284741247     
 Born           1   3.1433295311455722E-002
 Born           2   7.8915152950220332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7446118765453562     
 Born           1   3.1433295311473326E-002
 Born           2   7.8915152945277021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0452646638457521     
 Born           1   3.1433295311443836E-002
 Born           2   7.8915152951859117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3731450500670901     
 Born           1   3.2198215912641166E-002
 Born           2   8.4847471803267715E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   868.94177992127698     
 Born           1   2.7619999997474644E-002
 Born           2   5.1923649671195737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.801071526939054     
 Born           1   3.2198215912651554E-002
 Born           2   8.4847471806592339E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3714668284741434     
 Born           1   3.1433295311450317E-002
 Born           2   7.8915152959839008E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0452646638457717     
 Born           1   3.1433295311450803E-002
 Born           2   7.8915152956195411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7446118765453482     
 Born           1   3.1433295311449595E-002
 Born           2   7.8915152951022723E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3731450500671123     
 Born           1   3.2198215912640840E-002
 Born           2   8.4847471807123612E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1228695624811120     
 Born           1   3.1433295311447930E-002
 Born           2   7.8915152955447542E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7446118765451910     
 Born           1   3.1433295311461718E-002
 Born           2   7.8915152948068530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1225837236463265     
 Born           1   3.2198215912646211E-002
 Born           2   8.4847471813504996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3714668284741247     
 Born           1   3.1433295311455722E-002
 Born           2   7.8915152950220332E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7446118765453562     
 Born           1   3.1433295311473326E-002
 Born           2   7.8915152945277021E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0452646638457521     
 Born           1   3.1433295311443836E-002
 Born           2   7.8915152951859117E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3731450500670901     
 Born           1   3.2198215912641166E-002
 Born           2   8.4847471803267715E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.582460740742953     
 Born           1   2.7247006560537849E-002
 Born           2   5.1864659191209102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.884823644947236     
 Born           1   3.1978276772981547E-002
 Born           2   8.6065541450413080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3938422224160489     
 Born           1   3.1192149086775801E-002
 Born           2   7.9905111467517238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0658349594141474     
 Born           1   3.1192149086781470E-002
 Born           2   7.9905111462811665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7893971851762851     
 Born           1   3.1192149086784370E-002
 Born           2   7.9905111464699180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3955549651642318     
 Born           1   3.1978276772982844E-002
 Born           2   8.6065541448076014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1628998554608527     
 Born           1   3.1192149086776571E-002
 Born           2   7.9905111465310860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7893971851761235     
 Born           1   3.1192149086785640E-002
 Born           2   7.9905111462919882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1626102459519760     
 Born           1   3.1978276772984912E-002
 Born           2   8.6065541447035628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3938422224160298     
 Born           1   3.1192149086781015E-002
 Born           2   7.9905111457408544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7893971851762958     
 Born           1   3.1192149086784558E-002
 Born           2   7.9905111459479194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0658349594141274     
 Born           1   3.1192149086797197E-002
 Born           2   7.9905111453314176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3955549651642070     
 Born           1   3.1978276772993690E-002
 Born           2   8.6065541446668341E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   844.55767275284802     
 Born           1   2.7247006560537849E-002
 Born           2   5.1864659191209102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.884823644947236     
 Born           1   3.1978276772981547E-002
 Born           2   8.6065541450413080E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3938422224160489     
 Born           1   3.1192149086775801E-002
 Born           2   7.9905111467517238E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0658349594141474     
 Born           1   3.1192149086781470E-002
 Born           2   7.9905111462811665E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7893971851762851     
 Born           1   3.1192149086784370E-002
 Born           2   7.9905111464699180E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3955549651642318     
 Born           1   3.1978276772982844E-002
 Born           2   8.6065541448076014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1628998554608527     
 Born           1   3.1192149086776571E-002
 Born           2   7.9905111465310860E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7893971851761235     
 Born           1   3.1192149086785640E-002
 Born           2   7.9905111462919882E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1626102459519760     
 Born           1   3.1978276772984912E-002
 Born           2   8.6065541447035628E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3938422224160298     
 Born           1   3.1192149086781015E-002
 Born           2   7.9905111457408544E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7893971851762958     
 Born           1   3.1192149086784558E-002
 Born           2   7.9905111459479194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0658349594141274     
 Born           1   3.1192149086797197E-002
 Born           2   7.9905111453314176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3955549651642070     
 Born           1   3.1978276772993690E-002
 Born           2   8.6065541446668341E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.673138160811888     
 Born           1   2.6618085653724356E-002
 Born           2   5.1289098840431272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.808931891434961     
 Born           1   3.1470825836950087E-002
 Born           2   8.6496496375605637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3941688970540418     
 Born           1   3.0671801506497384E-002
 Born           2   8.0162626908464535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0673806778225634     
 Born           1   3.0671801506499969E-002
 Born           2   8.0162626907201250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7900694878416550     
 Born           1   3.0671801506501215E-002
 Born           2   8.0162626903297187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3959005936398685     
 Born           1   3.1470825836946166E-002
 Born           2   8.6496496371132260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1645863076214527     
 Born           1   3.0671801506487219E-002
 Born           2   8.0162626911845877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7900694878414942     
 Born           1   3.0671801506505916E-002
 Born           2   8.0162626900336881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1642955864854043     
 Born           1   3.1470825836955395E-002
 Born           2   8.6496496373136638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3941688970540240     
 Born           1   3.0671801506500288E-002
 Born           2   8.0162626908656263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7900694878416683     
 Born           1   3.0671801506496833E-002
 Born           2   8.0162626908366496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0673806778225416     
 Born           1   3.0671801506502342E-002
 Born           2   8.0162626910618032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3959005936398423     
 Born           1   3.1470825836956276E-002
 Born           2   8.6496496370214090E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   813.88554133762773     
 Born           1   2.6618085653724356E-002
 Born           2   5.1289098840431272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.808931891434961     
 Born           1   3.1470825836950087E-002
 Born           2   8.6496496375605637E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3941688970540418     
 Born           1   3.0671801506497384E-002
 Born           2   8.0162626908464535E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0673806778225634     
 Born           1   3.0671801506499969E-002
 Born           2   8.0162626907201250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7900694878416550     
 Born           1   3.0671801506501215E-002
 Born           2   8.0162626903297187E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3959005936398685     
 Born           1   3.1470825836946166E-002
 Born           2   8.6496496371132260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1645863076214527     
 Born           1   3.0671801506487219E-002
 Born           2   8.0162626911845877E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7900694878414942     
 Born           1   3.0671801506505916E-002
 Born           2   8.0162626900336881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1642955864854043     
 Born           1   3.1470825836955395E-002
 Born           2   8.6496496373136638E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3941688970540240     
 Born           1   3.0671801506500288E-002
 Born           2   8.0162626908656263E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7900694878416683     
 Born           1   3.0671801506496833E-002
 Born           2   8.0162626908366496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0673806778225416     
 Born           1   3.0671801506502342E-002
 Born           2   8.0162626910618032E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3959005936398423     
 Born           1   3.1470825836956276E-002
 Born           2   8.6496496370214090E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.091456422644157     
 Born           1   2.5727755512019987E-002
 Born           2   5.0150181501375371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.462769539121014     
 Born           1   3.0652580477640537E-002
 Born           2   8.5984316068066111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686822108576129     
 Born           1   2.9850999384968060E-002
 Born           2   7.9549974998139198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0465903230532376     
 Born           1   2.9850999384970118E-002
 Born           2   7.9549974992926015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7390958599274118     
 Born           1   2.9850999384968255E-002
 Born           2   7.9549975000618375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3704136523901513     
 Born           1   3.0652580477650602E-002
 Born           2   8.5984316073193614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1213271558994080     
 Born           1   2.9850999384979229E-002
 Born           2   7.9549974987969368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7390958599272439     
 Born           1   2.9850999384971589E-002
 Born           2   7.9549975000824143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1210384911397240     
 Born           1   3.0652580477648093E-002
 Born           2   8.5984316061892108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686822108575951     
 Born           1   2.9850999384972394E-002
 Born           2   7.9549974999151301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7390958599274198     
 Born           1   2.9850999384971811E-002
 Born           2   7.9549974998301639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0465903230532132     
 Born           1   2.9850999384976273E-002
 Born           2   7.9549974981768775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3704136523901260     
 Born           1   3.0652580477643902E-002
 Born           2   8.5984316078550088E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   777.32456877281652     
 Born           1   2.5727755512019987E-002
 Born           2   5.0150181501375371E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.462769539121014     
 Born           1   3.0652580477640537E-002
 Born           2   8.5984316068066111E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3686822108576129     
 Born           1   2.9850999384968060E-002
 Born           2   7.9549974998139198E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0465903230532376     
 Born           1   2.9850999384970118E-002
 Born           2   7.9549974992926015E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7390958599274118     
 Born           1   2.9850999384968255E-002
 Born           2   7.9549975000618375E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3704136523901513     
 Born           1   3.0652580477650602E-002
 Born           2   8.5984316073193614E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1213271558994080     
 Born           1   2.9850999384979229E-002
 Born           2   7.9549974987969368E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7390958599272439     
 Born           1   2.9850999384971589E-002
 Born           2   7.9549975000824143E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1210384911397240     
 Born           1   3.0652580477648093E-002
 Born           2   8.5984316061892108E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3686822108575951     
 Born           1   2.9850999384972394E-002
 Born           2   7.9549974999151301E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7390958599274198     
 Born           1   2.9850999384971811E-002
 Born           2   7.9549974998301639E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0465903230532132     
 Born           1   2.9850999384976273E-002
 Born           2   7.9549974981768775E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3704136523901260     
 Born           1   3.0652580477643902E-002
 Born           2   8.5984316078550088E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.270717001093914     
 Born           1   2.4629116624228349E-002
 Born           2   4.8518400586201395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.791681266524808     
 Born           1   2.9565459056585957E-002
 Born           2   8.4551606125498951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3186165702687775     
 Born           1   2.8771863366449678E-002
 Born           2   7.8095415080878581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0044664270126500     
 Born           1   2.8771863366452571E-002
 Born           2   7.8095415074934849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6389450268047288     
 Born           1   2.8771863366445584E-002
 Born           2   7.8095415078703766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3203284603191414     
 Born           1   2.9565459056573186E-002
 Born           2   8.4551606124591244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0352143476094238     
 Born           1   2.8771863366444009E-002
 Born           2   7.8095415076626353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6389450268045707     
 Born           1   2.8771863366450587E-002
 Born           2   7.8095415076461080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0349308125802708     
 Born           1   2.9565459056574057E-002
 Born           2   8.4551606121462385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3186165702687620     
 Born           1   2.8771863366447607E-002
 Born           2   7.8095415076123324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6389450268047430     
 Born           1   2.8771863366447010E-002
 Born           2   7.8095415073579962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0044664270126238     
 Born           1   2.8771863366446309E-002
 Born           2   7.8095415070663553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3203284603191179     
 Born           1   2.9565459056589864E-002
 Born           2   8.4551606116181304E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   736.84884834607067     
 Born           1   2.4629116624228349E-002
 Born           2   4.8518400586201395E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.791681266524808     
 Born           1   2.9565459056585957E-002
 Born           2   8.4551606125498951E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3186165702687775     
 Born           1   2.8771863366449678E-002
 Born           2   7.8095415080878581E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0044664270126500     
 Born           1   2.8771863366452571E-002
 Born           2   7.8095415074934849E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6389450268047288     
 Born           1   2.8771863366445584E-002
 Born           2   7.8095415078703766E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3203284603191414     
 Born           1   2.9565459056573186E-002
 Born           2   8.4551606124591244E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0352143476094238     
 Born           1   2.8771863366444009E-002
 Born           2   7.8095415076626353E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6389450268045707     
 Born           1   2.8771863366450587E-002
 Born           2   7.8095415076461080E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0349308125802708     
 Born           1   2.9565459056574057E-002
 Born           2   8.4551606121462385E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3186165702687620     
 Born           1   2.8771863366447607E-002
 Born           2   7.8095415076123324E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6389450268047430     
 Born           1   2.8771863366447010E-002
 Born           2   7.8095415073579962E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0044664270126238     
 Born           1   2.8771863366446309E-002
 Born           2   7.8095415070663553E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3203284603191179     
 Born           1   2.9565459056589864E-002
 Born           2   8.4551606116181304E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.290205283576341     
 Born           1   2.3423921869781070E-002
 Born           2   4.6571971737826786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.813222224723392     
 Born           1   2.8312493254337063E-002
 Born           2   8.2413352748569692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2504228432475299     
 Born           1   2.7535531756344954E-002
 Born           2   7.6004072670304737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9465298692875321     
 Born           1   2.7535531756350172E-002
 Born           2   7.6004072667796340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5025226046242315     
 Born           1   2.7535531756343865E-002
 Born           2   7.6004072666194743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2520997655930506     
 Born           1   2.8312493254339384E-002
 Born           2   8.2413352751022510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9174262467811549     
 Born           1   2.7535531756353867E-002
 Born           2   7.6004072658709547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5025226046240769     
 Born           1   2.7535531756348108E-002
 Born           2   7.6004072671597282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9171501755884761     
 Born           1   2.8312493254329694E-002
 Born           2   8.2413352753617209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2504228432475148     
 Born           1   2.7535531756355754E-002
 Born           2   7.6004072658942881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5025226046242537     
 Born           1   2.7535531756357878E-002
 Born           2   7.6004072660860089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9465298692875064     
 Born           1   2.7535531756348239E-002
 Born           2   7.6004072668122346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2520997655930266     
 Born           1   2.8312493254328587E-002
 Born           2   8.2413352755781398E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   695.56939209390657     
 Born           1   2.3423921869781070E-002
 Born           2   4.6571971737826786E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.813222224723392     
 Born           1   2.8312493254337063E-002
 Born           2   8.2413352748569692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2504228432475299     
 Born           1   2.7535531756344954E-002
 Born           2   7.6004072670304737E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9465298692875321     
 Born           1   2.7535531756350172E-002
 Born           2   7.6004072667796340E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5025226046242315     
 Born           1   2.7535531756343865E-002
 Born           2   7.6004072666194743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2520997655930506     
 Born           1   2.8312493254339384E-002
 Born           2   8.2413352751022510E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9174262467811549     
 Born           1   2.7535531756353867E-002
 Born           2   7.6004072658709547E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5025226046240769     
 Born           1   2.7535531756348108E-002
 Born           2   7.6004072671597282E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9171501755884761     
 Born           1   2.8312493254329694E-002
 Born           2   8.2413352753617209E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2504228432475148     
 Born           1   2.7535531756355754E-002
 Born           2   7.6004072658942881E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5025226046242537     
 Born           1   2.7535531756357878E-002
 Born           2   7.6004072660860089E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9465298692875064     
 Born           1   2.7535531756348239E-002
 Born           2   7.6004072668122346E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2520997655930266     
 Born           1   2.8312493254328587E-002
 Born           2   8.2413352755781398E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   57.808114518707924     
 Born           1   2.2232490427076725E-002
 Born           2   4.4542853696494255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.609111779738615     
 Born           1   2.7028447504717914E-002
 Born           2   7.9911426228801956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1738391530203458     
 Born           1   2.6273356151589069E-002
 Born           2   7.3595974220550642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8811648093779607     
 Born           1   2.6273356151593579E-002
 Born           2   7.3595974221658250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3493114673082482     
 Born           1   2.6273356151592448E-002
 Born           2   7.3595974216714613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1754723188883434     
 Born           1   2.7028447504709379E-002
 Born           2   7.9911426235333244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7848811758060652     
 Born           1   2.6273356151596008E-002
 Born           2   7.3595974219597425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3493114673080937     
 Born           1   2.6273356151589489E-002
 Born           2   7.3595974221962355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7846137430781539     
 Born           1   2.7028447504716901E-002
 Born           2   7.9911426229364548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1738391530203276     
 Born           1   2.6273356151588684E-002
 Born           2   7.3595974218311182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3493114673082625     
 Born           1   2.6273356151589451E-002
 Born           2   7.3595974216442682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8811648093779327     
 Born           1   2.6273356151587442E-002
 Born           2   7.3595974223279078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1754723188883185     
 Born           1   2.7028447504719669E-002
 Born           2   7.9911426226647388E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   656.81584831771124     
 Born           1   2.2232490427076725E-002
 Born           2   4.4542853696494255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.609111779738615     
 Born           1   2.7028447504717914E-002
 Born           2   7.9911426228801956E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1738391530203458     
 Born           1   2.6273356151589069E-002
 Born           2   7.3595974220550642E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8811648093779607     
 Born           1   2.6273356151593579E-002
 Born           2   7.3595974221658250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3493114673082482     
 Born           1   2.6273356151592448E-002
 Born           2   7.3595974216714613E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1754723188883434     
 Born           1   2.7028447504709379E-002
 Born           2   7.9911426235333244E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7848811758060652     
 Born           1   2.6273356151596008E-002
 Born           2   7.3595974219597425E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3493114673080937     
 Born           1   2.6273356151589489E-002
 Born           2   7.3595974221962355E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7846137430781539     
 Born           1   2.7028447504716901E-002
 Born           2   7.9911426229364548E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1738391530203276     
 Born           1   2.6273356151588684E-002
 Born           2   7.3595974218311182E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3493114673082625     
 Born           1   2.6273356151589451E-002
 Born           2   7.3595974216442682E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8811648093779327     
 Born           1   2.6273356151587442E-002
 Born           2   7.3595974223279078E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1754723188883185     
 Born           1   2.7028447504719669E-002
 Born           2   7.9911426226647388E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   49.745758977518435     
 Born           1   2.1162497981497028E-002
 Born           2   4.2653487352850492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.289229595116971     
 Born           1   2.5843661578101744E-002
 Born           2   7.7413544132554253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0990827840472677     
 Born           1   2.5111768252891735E-002
 Born           2   7.1212346375015308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8171937804081075     
 Born           1   2.5111768252895027E-002
 Born           2   7.1212346370761048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1997535359801690     
 Born           1   2.5111768252896637E-002
 Born           2   7.1212346369273725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1006707568553153     
 Born           1   2.5843661578102323E-002
 Born           2   7.7413544132274393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6553525398018456     
 Born           1   2.5111768252896547E-002
 Born           2   7.1212346369892060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1997535359800233     
 Born           1   2.5111768252893824E-002
 Born           2   7.1212346373265148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6550936810494763     
 Born           1   2.5843661578101754E-002
 Born           2   7.7413544134041169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0990827840472548     
 Born           1   2.5111768252895125E-002
 Born           2   7.1212346368587412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1997535359801841     
 Born           1   2.5111768252893442E-002
 Born           2   7.1212346371197615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8171937804080818     
 Born           1   2.5111768252893778E-002
 Born           2   7.1212346369845086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1006707568552967     
 Born           1   2.5843661578097237E-002
 Born           2   7.7413544135278243E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   623.30760287829969     
 Born           1   2.1162497981497028E-002
 Born           2   4.2653487352850492E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.289229595116971     
 Born           1   2.5843661578101744E-002
 Born           2   7.7413544132554253E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0990827840472677     
 Born           1   2.5111768252891735E-002
 Born           2   7.1212346375015308E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8171937804081075     
 Born           1   2.5111768252895027E-002
 Born           2   7.1212346370761048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.1997535359801690     
 Born           1   2.5111768252896637E-002
 Born           2   7.1212346369273725E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1006707568553153     
 Born           1   2.5843661578102323E-002
 Born           2   7.7413544132274393E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6553525398018456     
 Born           1   2.5111768252896547E-002
 Born           2   7.1212346369892060E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.1997535359800233     
 Born           1   2.5111768252893824E-002
 Born           2   7.1212346373265148E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6550936810494763     
 Born           1   2.5843661578101754E-002
 Born           2   7.7413544134041169E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0990827840472548     
 Born           1   2.5111768252895125E-002
 Born           2   7.1212346368587412E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.1997535359801841     
 Born           1   2.5111768252893442E-002
 Born           2   7.1212346371197615E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8171937804080818     
 Born           1   2.5111768252893778E-002
 Born           2   7.1212346369845086E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1006707568552967     
 Born           1   2.5843661578097237E-002
 Born           2   7.7413544135278243E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.949798589461778     
 Born           1   2.0292034514419511E-002
 Born           2   4.1077005183227728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.954878454111931     
 Born           1   2.4860194367571604E-002
 Born           2   7.5233774515515636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0347229744932878     
 Born           1   2.4149306635612475E-002
 Born           2   6.9142815379974365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7620324896335493     
 Born           1   2.4149306635612367E-002
 Born           2   6.9142815380631838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0709937036686412     
 Born           1   2.4149306635613585E-002
 Born           2   6.9142815380759734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0362707343496984     
 Born           1   2.4860194367575333E-002
 Born           2   7.5233774518543149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5437611499068167     
 Born           1   2.4149306635609803E-002
 Born           2   6.9142815382725636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0709937036685053     
 Born           1   2.4149306635629079E-002
 Born           2   6.9142815368352707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5435097471833203     
 Born           1   2.4860194367568516E-002
 Born           2   7.5233774513837033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0347229744932784     
 Born           1   2.4149306635627150E-002
 Born           2   6.9142815368709856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0709937036686688     
 Born           1   2.4149306635626359E-002
 Born           2   6.9142815366075069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7620324896335240     
 Born           1   2.4149306635618113E-002
 Born           2   6.9142815374125812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0362707343496749     
 Born           1   2.4860194367566632E-002
 Born           2   7.5233774512659834E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   596.80124874779517     
 Born           1   2.0292034514419511E-002
 Born           2   4.1077005183227728E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.954878454111931     
 Born           1   2.4860194367571604E-002
 Born           2   7.5233774515515636E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0347229744932878     
 Born           1   2.4149306635612475E-002
 Born           2   6.9142815379974365E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7620324896335493     
 Born           1   2.4149306635612367E-002
 Born           2   6.9142815380631838E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0709937036686412     
 Born           1   2.4149306635613585E-002
 Born           2   6.9142815380759734E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0362707343496984     
 Born           1   2.4860194367575333E-002
 Born           2   7.5233774518543149E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5437611499068167     
 Born           1   2.4149306635609803E-002
 Born           2   6.9142815382725636E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0709937036685053     
 Born           1   2.4149306635629079E-002
 Born           2   6.9142815368352707E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5435097471833203     
 Born           1   2.4860194367568516E-002
 Born           2   7.5233774513837033E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0347229744932784     
 Born           1   2.4149306635627150E-002
 Born           2   6.9142815368709856E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0709937036686688     
 Born           1   2.4149306635626359E-002
 Born           2   6.9142815366075069E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7620324896335240     
 Born           1   2.4149306635618113E-002
 Born           2   6.9142815374125812E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0362707343496749     
 Born           1   2.4860194367566632E-002
 Born           2   7.5233774512659834E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   32.003908455606151     
 Born           1   1.9668495286358105E-002
 Born           2   3.9927928540704801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.681304246157044     
 Born           1   2.4145589964879179E-002
 Born           2   7.3598728171520987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9868435230578601     
 Born           1   2.3450834395479705E-002
 Born           2   6.7595213366577789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7209562995860044     
 Born           1   2.3450834395478869E-002
 Born           2   6.7595213362883966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9752042851738412     
 Born           1   2.3450834395478633E-002
 Born           2   6.7595213364365651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9883607674674104     
 Born           1   2.4145589964877399E-002
 Born           2   7.3598728175988117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4607093981297634     
 Born           1   2.3450834395477120E-002
 Born           2   6.7595213364402866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9752042851737008     
 Born           1   2.3450834395482584E-002
 Born           2   6.7595213363209363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4604635763932623     
 Born           1   2.4145589964885847E-002
 Born           2   7.3598728168407213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9868435230578527     
 Born           1   2.3450834395481825E-002
 Born           2   6.7595213359875712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9752042851738643     
 Born           1   2.3450834395480773E-002
 Born           2   6.7595213364262638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7209562995859755     
 Born           1   2.3450834395476888E-002
 Born           2   6.7595213367673172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9883607674673869     
 Born           1   2.4145589964880230E-002
 Born           2   7.3598728176654902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.18846015524684     
 Born           1   1.9668495286358105E-002
 Born           2   3.9927928540704801E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.681304246157044     
 Born           1   2.4145589964879179E-002
 Born           2   7.3598728171520987E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9868435230578601     
 Born           1   2.3450834395479705E-002
 Born           2   6.7595213366577789E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7209562995860044     
 Born           1   2.3450834395478869E-002
 Born           2   6.7595213362883966E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9752042851738412     
 Born           1   2.3450834395478633E-002
 Born           2   6.7595213364365651E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9883607674674104     
 Born           1   2.4145589964877399E-002
 Born           2   7.3598728175988117E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4607093981297634     
 Born           1   2.3450834395477120E-002
 Born           2   6.7595213364402866E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9752042851737008     
 Born           1   2.3450834395482584E-002
 Born           2   6.7595213363209363E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4604635763932623     
 Born           1   2.4145589964885847E-002
 Born           2   7.3598728168407213E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9868435230578527     
 Born           1   2.3450834395481825E-002
 Born           2   6.7595213359875712E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9752042851738643     
 Born           1   2.3450834395480773E-002
 Born           2   6.7595213364262638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7209562995859755     
 Born           1   2.3450834395476888E-002
 Born           2   6.7595213367673172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9883607674673869     
 Born           1   2.4145589964880230E-002
 Born           2   7.3598728176654902E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.208038392830279     
 Born           1   1.9316062191212548E-002
 Born           2   3.9271470993850187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.515534551310736     
 Born           1   2.3738077961960161E-002
 Born           2   7.2648848773698474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9591579007099740     
 Born           1   2.3052826389367939E-002
 Born           2   6.6697686915046642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6971914288919656     
 Born           1   2.3052826389365236E-002
 Born           2   6.6697686919512091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9198151971088588     
 Born           1   2.3052826389362475E-002
 Born           2   6.6697686918234007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9606573018496831     
 Born           1   2.3738077961963103E-002
 Born           2   7.2648848772001318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4126743024888593     
 Born           1   2.3052826389364109E-002
 Born           2   6.6697686922453410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9198151971087221     
 Born           1   2.3052826389365323E-002
 Born           2   6.6697686921153587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4124317191725178     
 Born           1   2.3738077961968144E-002
 Born           2   7.2648848768191405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9591579007099575     
 Born           1   2.3052826389363443E-002
 Born           2   6.6697686922246625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9198151971088784     
 Born           1   2.3052826389363758E-002
 Born           2   6.6697686919288664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6971914288919341     
 Born           1   2.3052826389365403E-002
 Born           2   6.6697686919989872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9606573018496631     
 Born           1   2.3738077961967630E-002
 Born           2   7.2648848770884902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   567.79930287370928     
 Born           1   1.9316062191212548E-002
 Born           2   3.9271470993850187E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.515534551310736     
 Born           1   2.3738077961960161E-002
 Born           2   7.2648848773698474E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9591579007099740     
 Born           1   2.3052826389367939E-002
 Born           2   6.6697686915046642E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6971914288919656     
 Born           1   2.3052826389365236E-002
 Born           2   6.6697686919512091E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9198151971088588     
 Born           1   2.3052826389362475E-002
 Born           2   6.6697686918234007E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9606573018496831     
 Born           1   2.3738077961963103E-002
 Born           2   7.2648848772001318E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4126743024888593     
 Born           1   2.3052826389364109E-002
 Born           2   6.6697686922453410E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9198151971087221     
 Born           1   2.3052826389365323E-002
 Born           2   6.6697686921153587E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4124317191725178     
 Born           1   2.3738077961968144E-002
 Born           2   7.2648848768191405E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9591579007099575     
 Born           1   2.3052826389363443E-002
 Born           2   6.6697686922246625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9198151971088784     
 Born           1   2.3052826389363758E-002
 Born           2   6.6697686919288664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6971914288919341     
 Born           1   2.3052826389365403E-002
 Born           2   6.6697686919989872E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9606573018496631     
 Born           1   2.3738077961967630E-002
 Born           2   7.2648848770884902E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.142375028959094     
 Born           1   1.7978276875262079E-002
 Born           2   3.6735083840829644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.822553519947812     
 Born           1   2.2168146380033581E-002
 Born           2   6.8881852284148929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8501364087711560     
 Born           1   2.1521451520355318E-002
 Born           2   6.3147517593983282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6035306650439491     
 Born           1   2.1521451520358014E-002
 Born           2   6.3147517596822130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7017007619392284     
 Born           1   2.1521451520356435E-002
 Born           2   6.3147517596658795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8515643589953434     
 Born           1   2.2168146380037404E-002
 Born           2   6.8881852282104937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2234506485164118     
 Born           1   2.1521451520357948E-002
 Born           2   6.3147517598358241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7017007619390991     
 Born           1   2.1521451520370830E-002
 Born           2   6.3147517592729199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2232208851770912     
 Born           1   2.2168146380032283E-002
 Born           2   6.8881852282959844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8501364087711467     
 Born           1   2.1521451520357900E-002
 Born           2   6.3147517597076972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7017007619392541     
 Born           1   2.1521451520366056E-002
 Born           2   6.3147517595676304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6035306650439296     
 Born           1   2.1521451520362594E-002
 Born           2   6.3147517598330391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8515643589953217     
 Born           1   2.2168146380033588E-002
 Born           2   6.8881852280002723E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   529.18907784620853     
 Born           1   1.7978276875262079E-002
 Born           2   3.6735083840829644E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.822553519947812     
 Born           1   2.2168146380033581E-002
 Born           2   6.8881852284148929E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8501364087711560     
 Born           1   2.1521451520355318E-002
 Born           2   6.3147517593983282E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6035306650439491     
 Born           1   2.1521451520358014E-002
 Born           2   6.3147517596822130E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7017007619392284     
 Born           1   2.1521451520356435E-002
 Born           2   6.3147517596658795E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8515643589953434     
 Born           1   2.2168146380037404E-002
 Born           2   6.8881852282104937E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2234506485164118     
 Born           1   2.1521451520357948E-002
 Born           2   6.3147517598358241E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7017007619390991     
 Born           1   2.1521451520370830E-002
 Born           2   6.3147517592729199E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2232208851770912     
 Born           1   2.2168146380032283E-002
 Born           2   6.8881852282959844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8501364087711467     
 Born           1   2.1521451520357900E-002
 Born           2   6.3147517597076972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7017007619392541     
 Born           1   2.1521451520366056E-002
 Born           2   6.3147517595676304E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6035306650439296     
 Born           1   2.1521451520362594E-002
 Born           2   6.3147517598330391E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8515643589953217     
 Born           1   2.2168146380033588E-002
 Born           2   6.8881852280002723E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.75628059407853     
 Born           1   1.3892181677968705E-002
 Born           2   2.8526185737693049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2391847040426729     
 Born           1   1.7144020700380746E-002
 Born           2   5.5816917418085723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4786620180928565     
 Born           1   1.6641002101586679E-002
 Born           2   5.0913134908925060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2837127947858613     
 Born           1   1.6641002101592504E-002
 Born           2   5.0913134907542411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9584981480120920     
 Born           1   1.6641002101588375E-002
 Born           2   5.0913134908012637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4798361370091120     
 Born           1   1.7144020700390061E-002
 Born           2   5.5816917416133664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5780980010793733     
 Born           1   1.6641002101589794E-002
 Born           2   5.0913134907516228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9584981480119898     
 Born           1   1.6641002101592237E-002
 Born           2   5.0913134904725823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5779125091506692     
 Born           1   1.7144020700385194E-002
 Born           2   5.5816917417954283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4786620180928500     
 Born           1   1.6641002101590693E-002
 Born           2   5.0913134910311823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9584981480121058     
 Born           1   1.6641002101596910E-002
 Born           2   5.0913134905725410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2837127947858398     
 Born           1   1.6641002101589832E-002
 Born           2   5.0913134910608948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4798361370090947     
 Born           1   1.7144020700381481E-002
 Born           2   5.5816917420381805E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.28201600510863     
 Born           1   1.3892181677968705E-002
 Born           2   2.8526185737693049E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2391847040426729     
 Born           1   1.7144020700380746E-002
 Born           2   5.5816917418085723E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4786620180928565     
 Born           1   1.6641002101586679E-002
 Born           2   5.0913134908925060E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2837127947858613     
 Born           1   1.6641002101592504E-002
 Born           2   5.0913134907542411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9584981480120920     
 Born           1   1.6641002101588375E-002
 Born           2   5.0913134908012637E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4798361370091120     
 Born           1   1.7144020700390061E-002
 Born           2   5.5816917416133664E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5780980010793733     
 Born           1   1.6641002101589794E-002
 Born           2   5.0913134907516228E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9584981480119898     
 Born           1   1.6641002101592237E-002
 Born           2   5.0913134904725823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5779125091506692     
 Born           1   1.7144020700385194E-002
 Born           2   5.5816917417954283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4786620180928500     
 Born           1   1.6641002101590693E-002
 Born           2   5.0913134910311823E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9584981480121058     
 Born           1   1.6641002101596910E-002
 Born           2   5.0913134905725410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2837127947858398     
 Born           1   1.6641002101589832E-002
 Born           2   5.0913134910608948E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4798361370090947     
 Born           1   1.7144020700381481E-002
 Born           2   5.5816917420381805E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.670812725051633     
 Born           1   1.0744819174665424E-002
 Born           2   2.1512054378978845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8881871943209747     
 Born           1   1.2976373006696800E-002
 Born           2   4.3718938817185447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1412019363090438     
 Born           1   1.2622663168648922E-002
 Born           2   3.9660474657324082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99248111708116860     
 Born           1   1.2622663168652470E-002
 Born           2   3.9660474658444219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833366585461627     
 Born           1   1.2622663168648665E-002
 Born           2   3.9660474658583071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1421347307728313     
 Born           1   1.2976373006697498E-002
 Born           2   4.3718938817899469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9912237987706951     
 Born           1   1.2622663168651701E-002
 Born           2   3.9660474659313465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833366585460815     
 Born           1   1.2622663168649340E-002
 Born           2   3.9660474659791144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9910791297395698     
 Born           1   1.2976373006693822E-002
 Born           2   4.3718938817198783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1412019363090429     
 Born           1   1.2622663168648615E-002
 Born           2   3.9660474663645272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2833366585461867     
 Born           1   1.2622663168649972E-002
 Born           2   3.9660474660220203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.99248111708114706     
 Born           1   1.2622663168648587E-002
 Born           2   3.9660474660916051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1421347307728178     
 Born           1   1.2976373006701606E-002
 Born           2   4.3718938818541174E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.16521901673076     
 Born           1   1.0744819174665424E-002
 Born           2   2.1512054378978845E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8881871943209747     
 Born           1   1.2976373006696800E-002
 Born           2   4.3718938817185447E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1412019363090438     
 Born           1   1.2622663168648922E-002
 Born           2   3.9660474657324082E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.99248111708116860     
 Born           1   1.2622663168652470E-002
 Born           2   3.9660474658444219E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2833366585461627     
 Born           1   1.2622663168648665E-002
 Born           2   3.9660474658583071E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1421347307728313     
 Born           1   1.2976373006697498E-002
 Born           2   4.3718938817899469E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9912237987706951     
 Born           1   1.2622663168651701E-002
 Born           2   3.9660474659313465E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2833366585460815     
 Born           1   1.2622663168649340E-002
 Born           2   3.9660474659791144E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9910791297395698     
 Born           1   1.2976373006693822E-002
 Born           2   4.3718938817198783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1412019363090429     
 Born           1   1.2622663168648615E-002
 Born           2   3.9660474663645272E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2833366585461867     
 Born           1   1.2622663168649972E-002
 Born           2   3.9660474660220203E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.99248111708114706     
 Born           1   1.2622663168648587E-002
 Born           2   3.9660474660916051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1421347307728178     
 Born           1   1.2976373006701606E-002
 Born           2   4.3718938818541174E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.178629388425723     
 Born           1   9.8929701495082539E-003
 Born           2   2.0196716643567854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0757688947049404     
 Born           1   1.2022342820374237E-002
 Born           2   4.2402787630726582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0968425211850983     
 Born           1   1.1678962567460156E-002
 Born           2   3.8342410189521889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95501508529159951     
 Born           1   1.1678962567459544E-002
 Born           2   3.8342410191274102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1945999322245711     
 Born           1   1.1678962567460051E-002
 Born           2   3.8342410192209843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0977574194816790     
 Born           1   1.2022342820370768E-002
 Born           2   4.2402787632810805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9147639620261336     
 Born           1   1.1678962567457716E-002
 Born           2   3.8342410191904138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1945999322244960     
 Born           1   1.1678962567458253E-002
 Born           2   3.8342410192785188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9146239146238464     
 Born           1   1.2022342820371928E-002
 Born           2   4.2402787632158054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0968425211850912     
 Born           1   1.1678962567459860E-002
 Born           2   3.8342410191198702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1945999322245906     
 Born           1   1.1678962567458307E-002
 Born           2   3.8342410189958978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0  0.95501508529157819     
 Born           1   1.1678962567458932E-002
 Born           2   3.8342410190908773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0977574194816662     
 Born           1   1.2022342820375382E-002
 Born           2   4.2402787630820887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.41562598069476     
 Born           1   9.8929701495082539E-003
 Born           2   2.0196716643567854E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0757688947049404     
 Born           1   1.2022342820374237E-002
 Born           2   4.2402787630726582E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.0968425211850983     
 Born           1   1.1678962567460156E-002
 Born           2   3.8342410189521889E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.95501508529159951     
 Born           1   1.1678962567459544E-002
 Born           2   3.8342410191274102E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.1945999322245711     
 Born           1   1.1678962567460051E-002
 Born           2   3.8342410192209843E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.0977574194816790     
 Born           1   1.2022342820370768E-002
 Born           2   4.2402787632810805E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   1.9147639620261336     
 Born           1   1.1678962567457716E-002
 Born           2   3.8342410191904138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.1945999322244960     
 Born           1   1.1678962567458253E-002
 Born           2   3.8342410192785188E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   1.9146239146238464     
 Born           1   1.2022342820371928E-002
 Born           2   4.2402787632158054E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.0968425211850912     
 Born           1   1.1678962567459860E-002
 Born           2   3.8342410191198702E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.1945999322245906     
 Born           1   1.1678962567458307E-002
 Born           2   3.8342410189958978E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.95501508529157819     
 Born           1   1.1678962567458932E-002
 Born           2   3.8342410190908773E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.0977574194816662     
 Born           1   1.2022342820375382E-002
 Born           2   4.2402787630820887E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   39.561821369316377     
 Born           1   9.2091652495631497E-003
 Born           2   2.0306871131683927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5472361023589674     
 Born           1   1.1634230989805379E-002
 Born           2   4.4894453968036286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1486765965054200     
 Born           1   1.1236712155768982E-002
 Born           2   4.0444733729614380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0016536037018280     
 Born           1   1.1236712155770196E-002
 Born           2   4.0444733729416107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2983372079600377     
 Born           1   1.1236712155769650E-002
 Born           2   4.0444733729730634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1496606187023590     
 Born           1   1.1634230989802836E-002
 Born           2   4.4894453964808840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0065140540414310     
 Born           1   1.1236712155769126E-002
 Born           2   4.0444733729372081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2983372079599489     
 Born           1   1.1236712155767539E-002
 Born           2   4.0444733731877781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0063660057595727     
 Born           1   1.1634230989805192E-002
 Born           2   4.4894453968645716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1486765965054100     
 Born           1   1.1236712155770047E-002
 Born           2   4.0444733731099513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2983372079600590     
 Born           1   1.1236712155769326E-002
 Born           2   4.0444733728921609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0016536037017998     
 Born           1   1.1236712155769896E-002
 Born           2   4.0444733728357708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1496606187023479     
 Born           1   1.1634230989803615E-002
 Born           2   4.4894453968962222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.22212524571330     
 Born           1   9.2091652495631497E-003
 Born           2   2.0306871131683927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5472361023589674     
 Born           1   1.1634230989805379E-002
 Born           2   4.4894453968036286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.1486765965054200     
 Born           1   1.1236712155768982E-002
 Born           2   4.0444733729614380E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0016536037018280     
 Born           1   1.1236712155770196E-002
 Born           2   4.0444733729416107E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.2983372079600377     
 Born           1   1.1236712155769650E-002
 Born           2   4.0444733729730634E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.1496606187023590     
 Born           1   1.1634230989802836E-002
 Born           2   4.4894453964808840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.0065140540414310     
 Born           1   1.1236712155769126E-002
 Born           2   4.0444733729372081E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.2983372079599489     
 Born           1   1.1236712155767539E-002
 Born           2   4.0444733731877781E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.0063660057595727     
 Born           1   1.1634230989805192E-002
 Born           2   4.4894453968645716E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.1486765965054100     
 Born           1   1.1236712155770047E-002
 Born           2   4.0444733731099513E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.2983372079600590     
 Born           1   1.1236712155769326E-002
 Born           2   4.0444733728921609E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0016536037017998     
 Born           1   1.1236712155769896E-002
 Born           2   4.0444733728357708E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.1496606187023479     
 Born           1   1.1634230989803615E-002
 Born           2   4.4894453968962222E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   44.698928906528835     
 Born           1   8.3738284893908714E-003
 Born           2   2.0439501356743720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.263725513950385     
 Born           1   1.1179674286217332E-002
 Born           2   4.7614837424414184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2059869482623371     
 Born           1   1.0714028215282695E-002
 Born           2   4.2749508653450177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0531258500626592     
 Born           1   1.0714028215278377E-002
 Born           2   4.2749508659518457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4130327786829304     
 Born           1   1.0714028215283163E-002
 Born           2   4.2749508650919568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2070458361654972     
 Born           1   1.1179674286220071E-002
 Born           2   4.7614837427313327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1078799268159392     
 Born           1   1.0714028215281215E-002
 Born           2   4.2749508653114224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4130327786828403     
 Born           1   1.0714028215275766E-002
 Born           2   4.2749508658866750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1077231174802615     
 Born           1   1.1179674286219379E-002
 Born           2   4.7614837427658741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2059869482623398     
 Born           1   1.0714028215275119E-002
 Born           2   4.2749508661409983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4130327786829575     
 Born           1   1.0714028215278651E-002
 Born           2   4.2749508658792170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0531258500626326     
 Born           1   1.0714028215278979E-002
 Born           2   4.2749508656027902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2070458361654839     
 Born           1   1.1179674286220737E-002
 Born           2   4.7614837427032072E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.24269490523403     
 Born           1   8.3738284893908714E-003
 Born           2   2.0439501356743720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.263725513950385     
 Born           1   1.1179674286217332E-002
 Born           2   4.7614837424414184E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2059869482623371     
 Born           1   1.0714028215282695E-002
 Born           2   4.2749508653450177E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0531258500626592     
 Born           1   1.0714028215278377E-002
 Born           2   4.2749508659518457E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4130327786829304     
 Born           1   1.0714028215283163E-002
 Born           2   4.2749508650919568E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2070458361654972     
 Born           1   1.1179674286220071E-002
 Born           2   4.7614837427313327E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1078799268159392     
 Born           1   1.0714028215281215E-002
 Born           2   4.2749508653114224E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4130327786828403     
 Born           1   1.0714028215275766E-002
 Born           2   4.2749508658866750E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1077231174802615     
 Born           1   1.1179674286219379E-002
 Born           2   4.7614837427658741E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2059869482623398     
 Born           1   1.0714028215275119E-002
 Born           2   4.2749508661409983E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4130327786829575     
 Born           1   1.0714028215278651E-002
 Born           2   4.2749508658792170E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0531258500626326     
 Born           1   1.0714028215278979E-002
 Born           2   4.2749508656027902E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2070458361654839     
 Born           1   1.1179674286220737E-002
 Born           2   4.7614837427032072E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   50.541206069084943     
 Born           1   7.3800037305800630E-003
 Born           2   2.0589658302949593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.168400149486633     
 Born           1   1.0670468147852233E-002
 Born           2   5.0433731842492284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2660558906572608     
 Born           1   1.0121872258614063E-002
 Born           2   4.5146627675579025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1069853149634015     
 Born           1   1.0121872258616221E-002
 Born           2   4.5146627674886199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332476220564737     
 Born           1   1.0121872258613485E-002
 Born           2   4.5146627674208092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2671917354380609     
 Born           1   1.0670468147849771E-002
 Born           2   5.0433731844270369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2140499542063887     
 Born           1   1.0121872258613211E-002
 Born           2   4.5146627673917288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332476220563778     
 Born           1   1.0121872258612717E-002
 Born           2   4.5146627679654798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2138840443154431     
 Born           1   1.0670468147851041E-002
 Born           2   5.0433731845550893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2660558906572510     
 Born           1   1.0121872258614058E-002
 Born           2   4.5146627677805224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332476220564941     
 Born           1   1.0121872258614918E-002
 Born           2   4.5146627674818355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1069853149633615     
 Born           1   1.0121872258613251E-002
 Born           2   4.5146627676855598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2671917354380471     
 Born           1   1.0670468147848087E-002
 Born           2   5.0433731847517846E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   254.31849583175457     
 Born           1   7.3800037305800630E-003
 Born           2   2.0589658302949593E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.168400149486633     
 Born           1   1.0670468147852233E-002
 Born           2   5.0433731842492284E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2660558906572608     
 Born           1   1.0121872258614063E-002
 Born           2   4.5146627675579025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1069853149634015     
 Born           1   1.0121872258616221E-002
 Born           2   4.5146627674886199E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5332476220564737     
 Born           1   1.0121872258613485E-002
 Born           2   4.5146627674208092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2671917354380609     
 Born           1   1.0670468147849771E-002
 Born           2   5.0433731844270369E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2140499542063887     
 Born           1   1.0121872258613211E-002
 Born           2   4.5146627673917288E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5332476220563778     
 Born           1   1.0121872258612717E-002
 Born           2   4.5146627679654798E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2138840443154431     
 Born           1   1.0670468147851041E-002
 Born           2   5.0433731845550893E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2660558906572510     
 Born           1   1.0121872258614058E-002
 Born           2   4.5146627677805224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5332476220564941     
 Born           1   1.0121872258614918E-002
 Born           2   4.5146627674818355E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1069853149633615     
 Born           1   1.0121872258613251E-002
 Born           2   4.5146627676855598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2671917354380471     
 Born           1   1.0670468147848087E-002
 Born           2   5.0433731847517846E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   56.761684588879284     
 Born           1   6.2657835251445065E-003
 Born           2   2.0743862467938814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.108046834874656     
 Born           1   1.0147789824811350E-002
 Born           2   5.3108011837008208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3236165553351467     
 Born           1   9.5056046394972303E-003
 Born           2   4.7428044549992236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1585192450670216     
 Born           1   9.5056046394981792E-003
 Born           2   4.7428044551759350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6484414097801694     
 Born           1   9.5056046394990084E-003
 Born           2   4.7428044551485365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3248248567779608     
 Born           1   1.0147789824809825E-002
 Born           2   5.3108011837949654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3157230237419451     
 Born           1   9.5056046394986528E-003
 Born           2   4.7428044555547173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6484414097800775     
 Born           1   9.5056046395031908E-003
 Born           2   4.7428044546386972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3155484630926013     
 Born           1   1.0147789824810325E-002
 Born           2   5.3108011836017274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3236165553351396     
 Born           1   9.5056046395035725E-003
 Born           2   4.7428044550089719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6484414097802023     
 Born           1   9.5056046394997422E-003
 Born           2   4.7428044555873850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1585192450669783     
 Born           1   9.5056046395046792E-003
 Born           2   4.7428044548489816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3248248567779457     
 Born           1   1.0147789824805919E-002
 Born           2   5.3108011840273113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   257.80612880015889     
 Born           1   6.2657835251445065E-003
 Born           2   2.0743862467938814E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.108046834874656     
 Born           1   1.0147789824811350E-002
 Born           2   5.3108011837008208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3236165553351467     
 Born           1   9.5056046394972303E-003
 Born           2   4.7428044549992236E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1585192450670216     
 Born           1   9.5056046394981792E-003
 Born           2   4.7428044551759350E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6484414097801694     
 Born           1   9.5056046394990084E-003
 Born           2   4.7428044551485365E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3248248567779608     
 Born           1   1.0147789824809825E-002
 Born           2   5.3108011837949654E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3157230237419451     
 Born           1   9.5056046394986528E-003
 Born           2   4.7428044555547173E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6484414097800775     
 Born           1   9.5056046395031908E-003
 Born           2   4.7428044546386972E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3155484630926013     
 Born           1   1.0147789824810325E-002
 Born           2   5.3108011836017274E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3236165553351396     
 Born           1   9.5056046395035725E-003
 Born           2   4.7428044550089719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6484414097802023     
 Born           1   9.5056046394997422E-003
 Born           2   4.7428044555873850E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1585192450669783     
 Born           1   9.5056046395046792E-003
 Born           2   4.7428044548489816E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3248248567779457     
 Born           1   1.0147789824805919E-002
 Born           2   5.3108011840273113E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   62.680732573581047     
 Born           1   5.1733910952996105E-003
 Born           2   2.0878195566991314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.810661892139928     
 Born           1   9.6951708667865986E-003
 Born           2   5.5277799521220259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3707229492389474     
 Born           1   8.9634399210616385E-003
 Born           2   4.9283916396329733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2006399326023300     
 Born           1   8.9634399210636699E-003
 Born           2   4.9283916395508314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7427125895622328     
 Born           1   8.9634399210602074E-003
 Born           2   4.9283916397678284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3719896412418411     
 Born           1   9.6951708667848743E-003
 Born           2   5.5277799521285840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4000217818019376     
 Born           1   8.9634399210595083E-003
 Born           2   4.9283916401832499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7427125895621098     
 Born           1   8.9634399210641019E-003
 Born           2   4.9283916393785998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4001561563933156     
 Born           1   9.6951708667878528E-003
 Born           2   5.5277799522142657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3707229492389448     
 Born           1   8.9634399210680327E-003
 Born           2   4.9283916388060170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7427125895622715     
 Born           1   8.9634399210657655E-003
 Born           2   4.9283916393487707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2006399326022885     
 Born           1   8.9634399210655139E-003
 Born           2   4.9283916397464418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3719896412418258     
 Born           1   9.6951708667877071E-003
 Born           2   5.5277799517781271E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.58996655451659     
 Born           1   5.1733910952996105E-003
 Born           2   2.0878195566991314E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.810661892139928     
 Born           1   9.6951708667865986E-003
 Born           2   5.5277799521220259E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3707229492389474     
 Born           1   8.9634399210616385E-003
 Born           2   4.9283916396329733E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2006399326023300     
 Born           1   8.9634399210636699E-003
 Born           2   4.9283916395508314E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7427125895622328     
 Born           1   8.9634399210602074E-003
 Born           2   4.9283916397678284E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3719896412418411     
 Born           1   9.6951708667848743E-003
 Born           2   5.5277799521285840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4000217818019376     
 Born           1   8.9634399210595083E-003
 Born           2   4.9283916401832499E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7427125895621098     
 Born           1   8.9634399210641019E-003
 Born           2   4.9283916393785998E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4001561563933156     
 Born           1   9.6951708667878528E-003
 Born           2   5.5277799522142657E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3707229492389448     
 Born           1   8.9634399210680327E-003
 Born           2   4.9283916388060170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7427125895622715     
 Born           1   8.9634399210657655E-003
 Born           2   4.9283916393487707E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2006399326022885     
 Born           1   8.9634399210655139E-003
 Born           2   4.9283916397464418E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3719896412418258     
 Born           1   9.6951708667877071E-003
 Born           2   5.5277799517781271E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   67.285382730991799     
 Born           1   4.4263005398874214E-003
 Born           2   2.0961917889298705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.929983261941782     
 Born           1   9.4277688669542805E-003
 Born           2   5.6536529969562798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3982926286652144     
 Born           1   8.6377988971574251E-003
 Born           2   5.0362905121661327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2252618140661236     
 Born           1   8.6377988971566878E-003
 Born           2   5.0362905123507465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978856093239259     
 Born           1   8.6377988971561275E-003
 Born           2   5.0362905119427403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3995929807656580     
 Born           1   9.4277688669500131E-003
 Born           2   5.6536529969137066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4497511044319586     
 Born           1   8.6377988971427129E-003
 Born           2   5.0362905126551105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978856093238096     
 Born           1   8.6377988971452560E-003
 Born           2   5.0362905125415885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4498901487123907     
 Born           1   9.4277688669530957E-003
 Born           2   5.6536529963438743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3982926286652069     
 Born           1   8.6377988971657847E-003
 Born           2   5.0362905120238237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978856093239548     
 Born           1   8.6377988971553347E-003
 Born           2   5.0362905127320943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2252618140660760     
 Born           1   8.6377988971559176E-003
 Born           2   5.0362905125549750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3995929807656433     
 Born           1   9.4277688669610928E-003
 Born           2   5.6536529961736939E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   265.83909988165169     
 Born           1   4.4263005398874214E-003
 Born           2   2.0961917889298705E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.929983261941782     
 Born           1   9.4277688669542805E-003
 Born           2   5.6536529969562798E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3982926286652144     
 Born           1   8.6377988971574251E-003
 Born           2   5.0362905121661327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2252618140661236     
 Born           1   8.6377988971566878E-003
 Born           2   5.0362905123507465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7978856093239259     
 Born           1   8.6377988971561275E-003
 Born           2   5.0362905119427403E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3995929807656580     
 Born           1   9.4277688669500131E-003
 Born           2   5.6536529969137066E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4497511044319586     
 Born           1   8.6377988971427129E-003
 Born           2   5.0362905126551105E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7978856093238096     
 Born           1   8.6377988971452560E-003
 Born           2   5.0362905125415885E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4498901487123907     
 Born           1   9.4277688669530957E-003
 Born           2   5.6536529963438743E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3982926286652069     
 Born           1   8.6377988971657847E-003
 Born           2   5.0362905120238237E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7978856093239548     
 Born           1   8.6377988971553347E-003
 Born           2   5.0362905127320943E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2252618140660760     
 Born           1   8.6377988971559176E-003
 Born           2   5.0362905125549750E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3995929807656433     
 Born           1   9.4277688669610928E-003
 Born           2   5.6536529961736939E-005
 end RHOVAL
10.11.2023 12:11:45:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71112077
          p =  0.71455050
          d =  9.57423451
          ns   9.57423451
          -------------------
          TOT 10.99482153
   ==========================
      2   s =  0.70579106
          p =  0.68290754
          d =  9.55811368
          ns   9.55811368
          -------------------
          TOT 10.94179793
   ==========================
      3   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
      4   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
      5   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
      6   s =  0.70579106
          p =  0.68290754
          d =  9.55811368
          ns   9.55811368
          -------------------
          TOT 10.94179793
   ==========================
      7   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
      8   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
      9   s =  0.70579106
          p =  0.68290754
          d =  9.55811368
          ns   9.55811368
          -------------------
          TOT 10.94179793
   ==========================
     10   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
     11   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
     12   s =  0.70580692
          p =  0.68291052
          d =  9.55811489
          ns   9.55811489
          -------------------
          TOT 10.94181676
   ==========================
     13   s =  0.70579106
          p =  0.68290754
          d =  9.55811368
          ns   9.55811368
          -------------------
          TOT 10.94179793

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

10.11.2023 12:11:45:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:45:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.994822
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.005178

  Atom    2 charge in wigner seitz cell =   28.941798
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058202

  Atom    3 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom    4 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom    5 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom    6 charge in wigner seitz cell =   28.941798
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058202

  Atom    7 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom    8 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom    9 charge in wigner seitz cell =   28.941798
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058202

  Atom   10 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom   11 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom   12 charge in wigner seitz cell =   28.941817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058183

  Atom   13 charge in wigner seitz cell =   28.941798
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.058202

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:45:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:45:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:45:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:45:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:46:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.6539D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.9779D-02
      rms-error for atom  2 :v+ + v- =  4.6075D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.8080D-02
      rms-error for atom  3 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.8083D-02
      rms-error for atom  4 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.8083D-02
      rms-error for atom  5 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.8083D-02
      rms-error for atom  6 :v+ + v- =  4.6075D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  7.8080D-02
      rms-error for atom  7 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.8083D-02
      rms-error for atom  8 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.8083D-02
      rms-error for atom  9 :v+ + v- =  4.6075D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  7.8080D-02
      rms-error for atom 10 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.8083D-02
      rms-error for atom 11 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.8083D-02
      rms-error for atom 12 :v+ + v- =  4.6077D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.8083D-02
      rms-error for atom 13 :v+ + v- =  4.6075D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  7.8080D-02
      ITERATION   6 average rms-error : v+ + v- =  9.1231D-02
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1838977727826537E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.5330102143888350E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.4657287319360462E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1334329698248788E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.4934434197567522E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   4.4581941429024552E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.0020816131283181E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.6022316701524481E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.1655198799638075E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.2403656897524090E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.2985129490195380E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.1663072106751559E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms   5.0070521988618500E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.4275155820057610E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.6603401560462845E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   4.6587987381758269E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.5120840222880442E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2313552463138476E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.2568006772206655E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1321588645414667E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.0155196341541672E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.8158396323700553E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.0337934228088830E-018
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.8205446793163303E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   4.8026277855706692E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.4758813831234367E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.9212045915817130E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.7389038827996599E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.8231321780324419E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.1543869224985123E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.8231321780323953E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.4504997653550306E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.9636261502092406E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.4338000758024450E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   9.2312466000811052E-005
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.2645893499961251E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.9801867503908833E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.3655203779631214E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.8216328701711501E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.7390003272013175E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2004618909615392E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.3914612881908890E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   2.4075720648719464E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   4.1406559468829755E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.5656066517355270E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.5273270274015908E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.9653869693959463E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   5.3495624813910676E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.4438640701128781E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   5.7111845285274306E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.5289814095121202E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   9.9980251336889267E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.0466104107601655E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   6.5343096806973479E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   3.2452077985546799E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.3394371777000617E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   8.6155248497834104E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.2347340508294669E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   7.8888532027245906E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   2.4075720648720483E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.5675698469043363E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   4.1406559468830893E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   5.7111845285272300E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.9755504870135558E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   5.3495624813905906E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.6818292670268704E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.4438640701147581E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.3730930525013331E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.9132463566747044E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   8.6155248497784352E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   9.0607780323101298E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   3.2452077989008677E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.7950974725909483E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.3394371777002725E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.9740954320630180E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.8886508117473522E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   9.1173878387185267E-018
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.1558650818523210E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   2.4075720648719258E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   4.1406559468831181E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.8519468714041976E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.6312913110861788E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.4323825576937247E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   5.3495624813908746E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.4438640701129361E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   5.7111845285273883E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.3225487227667909E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.1953309971344306E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.6238132527460680E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.3346185999458067E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   3.2452077985547436E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.3394371777001210E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   8.6155248497832111E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.7940532435740612E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.9201228470819783E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   4.8026277855708124E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.9192856022720043E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.0347330090753600E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.7308362321636521E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.8231321780323671E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.7272898388449546E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.8231321780323931E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.7950393478897628E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.9615545557398751E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.1076035821535773E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   9.2312466000811757E-005
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.1063541794884636E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.7857428280427836E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.3070720661108617E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.4626841444585342E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.9327760607633576E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   4.8574461809584927E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   2.4075720648719445E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.6482179987577379E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   4.1406559468834964E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   5.7111845285273189E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.2504320448305606E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   5.3495624813907662E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.9519409171712608E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.4438640701148150E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.3503492060553202E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.9584418826380671E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   8.6155248497784027E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.5226275486080376E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   3.2452077989009531E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.8762344814375387E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.3394371777003181E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.0593911866280108E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.1847684493527969E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.6424317646929511E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   2.4075720648716908E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.5414206548425298E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   4.1406559468848848E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   5.7111845285272040E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.8124662792948084E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   5.3495624813905331E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.5589868877865086E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.4438640701150140E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.3610441108793501E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.1656614438246563E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   8.6155248497784569E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.3733717829011564E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   3.2452077989009490E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.7732326715239949E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.3394371777006105E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.9067158028748140E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.1184009484369083E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.6694336930002620E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   4.8026277855710932E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.5794271400775537E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.1657542471337601E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.8484463138898936E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.8231321780328745E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.5277663552887773E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.8231321780322359E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.4760696718377068E-019
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.9483480421944272E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   5.8419236739759970E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   9.2312466000813085E-005
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.4979684947786839E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.9726847668071547E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.1533131206138191E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.1558921627682741E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.1280934634671893E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.1216848241541759E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.8750466094099309E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   2.4075720648706930E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   4.1406559468841361E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.5141777144029658E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.1982508907608871E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.5535583630113057E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   5.3495624813906838E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.4438640701133899E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   5.7111845285271043E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.6354064615856415E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.5010076849714813E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.1526753639397309E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.3037497701390533E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   3.2452077985547402E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.3394371777002885E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   8.6155248497833548E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1454859390033466E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.3539564789251111E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   2.4075720648718664E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.1879934443266030E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   4.1406559468848886E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   5.7111845285273818E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.4856118084025479E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   5.3495624813909082E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.0453113006813540E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.4438640701150183E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.5891939673171185E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.4386291757546282E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   8.6155248497784921E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.4146657686026949E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   3.2452077989009009E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.8925915186472592E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.3394371777005989E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.8908475773587283E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0739377618311010E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.0506314711252153E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.7291827617654752E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   2.4075720648711679E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   4.1406559468844543E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.1136377907654929E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.3147871035569185E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.6068799241854793E-018
 cutting pot. ispin           1 iatom          12 ilm          14 rms   5.3495624813907467E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.4438640701132446E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   5.7111845285270956E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.5027263146191352E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.8615358458599725E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.6184967882697011E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2469862399782224E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   3.2452077985547409E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.3394371777003311E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   8.6155248497832897E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.5444328167630803E-018
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.3209207738913725E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   4.8026277855709641E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.8369353267295276E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   6.1953798131411326E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7618864531758197E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.8231321780327775E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.6796815716799859E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.8231321780323335E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   8.4740138915550720E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.9468944534046937E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.1050308545346672E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   9.2312466000814698E-005
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.3397637930883946E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.0198658935664164E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.3251962731600679E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.0287723221644045E-018
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.97404915 p =  -430.29876582

       valence  contribution :  s =    -0.27936663 p =    -0.19198699
                                d =    -1.89575566
                                ns      0.00177995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.63814430
                                   band energy per atom :   -2.3653293322

     coulomb  contribution :   0   1427.66033993  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00023117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.66057110

     ex.-cor. contribution :   0   -130.33116345  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00251132
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.32865212

     eff. pot. contribution     :  -2704.14378095
     total double counting contribution                 :  -1406.81186197

   Total contribution of atom  1 = -3309.45000627
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520465 p =  -430.21684663

       valence  contribution :  s =    -0.26875142 p =    -0.18137747
                                d =    -1.81775902
                                ns      0.00175687
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41818233
                                   band energy per atom :   -2.2661310443

     coulomb  contribution :   0   1426.19808032  1     -0.00017853
                               2     -0.00000017  3      0.00000085
                               4      0.00016795
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19807042

     ex.-cor. contribution :   0   -130.26786746  1     -0.00003024
                               2     -0.00000251  3     -0.00000011
                               4      0.00244773
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26545260

     eff. pot. contribution     :  -2702.92630772
     total double counting contribution                 :  -1406.99368990

   Total contribution of atom  2 = -3309.41187223
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom  3 = -3309.41189551
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom  4 = -3309.41189551
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom  5 = -3309.41189551
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520465 p =  -430.21684663

       valence  contribution :  s =    -0.26875142 p =    -0.18137747
                                d =    -1.81775902
                                ns      0.00175687
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41818233
                                   band energy per atom :   -2.2661310443

     coulomb  contribution :   0   1426.19808032  1     -0.00017853
                               2     -0.00000017  3      0.00000085
                               4      0.00016795
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19807042

     ex.-cor. contribution :   0   -130.26786746  1     -0.00003024
                               2     -0.00000251  3     -0.00000011
                               4      0.00244773
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26545260

     eff. pot. contribution     :  -2702.92630772
     total double counting contribution                 :  -1406.99368990

   Total contribution of atom  6 = -3309.41187223
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom  7 = -3309.41189551
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom  8 = -3309.41189551
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520465 p =  -430.21684663

       valence  contribution :  s =    -0.26875142 p =    -0.18137747
                                d =    -1.81775902
                                ns      0.00175687
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41818233
                                   band energy per atom :   -2.2661310443

     coulomb  contribution :   0   1426.19808032  1     -0.00017853
                               2     -0.00000017  3      0.00000085
                               4      0.00016795
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19807042

     ex.-cor. contribution :   0   -130.26786746  1     -0.00003024
                               2     -0.00000251  3     -0.00000011
                               4      0.00244773
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26545260

     eff. pot. contribution     :  -2702.92630772
     total double counting contribution                 :  -1406.99368990

   Total contribution of atom  9 = -3309.41187223
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom 10 = -3309.41189551
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom 11 = -3309.41189551
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520567 p =  -430.21684860

       valence  contribution :  s =    -0.26875810 p =    -0.18137912
                                d =    -1.81776389
                                ns      0.00175744
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41819794
                                   band energy per atom :   -2.2661436717

     coulomb  contribution :   0   1426.19842684  1     -0.00017892
                               2     -0.00000023  3      0.00000095
                               4      0.00016805
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19841668

     ex.-cor. contribution :   0   -130.26788106  1     -0.00003037
                               2     -0.00000247  3     -0.00000008
                               4      0.00244832
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26546566

     eff. pot. contribution     :  -2702.92664859
     total double counting contribution                 :  -1406.99369756

   Total contribution of atom 12 = -3309.41189551
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.93520465 p =  -430.21684663

       valence  contribution :  s =    -0.26875142 p =    -0.18137747
                                d =    -1.81775902
                                ns      0.00175687
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.41818233
                                   band energy per atom :   -2.2661310443

     coulomb  contribution :   0   1426.19808032  1     -0.00017853
                               2     -0.00000017  3      0.00000085
                               4      0.00016795
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.19807042

     ex.-cor. contribution :   0   -130.26786746  1     -0.00003024
                               2     -0.00000251  3     -0.00000011
                               4      0.00244773
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26545260

     eff. pot. contribution     :  -2702.92630772
     total double counting contribution                 :  -1406.99368990

   Total contribution of atom 13 = -3309.41187223
                                   sum of band energies :  -29.5590028828
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.39265926
                                eV  :  -585354.07004331
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:46:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            7
10.11.2023 12:11:46:  >>>>>>>>>>>>>>>>>>>>>  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   1060.9946295522213     
 Born           1   2.8481666533698231E-002
 Born           2   4.7921529977782428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6514701530772147     
 Born           1   3.2477308869413198E-002
 Born           2   7.2662401642860616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3624952525775087     
 Born           1   3.1831802580239196E-002
 Born           2   6.8251777449453713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3625823947965965     
 Born           1   3.1831802580237795E-002
 Born           2   6.8251777450674837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7245769075784718     
 Born           1   3.1831802580229322E-002
 Born           2   6.8251777454263925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3625905087562833     
 Born           1   3.2477308869416896E-002
 Born           2   7.2662401642117517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7250776473739897     
 Born           1   3.1831802580231307E-002
 Born           2   6.8251777454301967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7250673018627749     
 Born           1   3.1831802580241340E-002
 Born           2   6.8251777449344927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7250754158223138     
 Born           1   3.2477308869424598E-002
 Born           2   7.2662401628278164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3624952525775109     
 Born           1   3.1831802580237531E-002
 Born           2   6.8251777460888251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7245769075784265     
 Born           1   3.1831802580239273E-002
 Born           2   6.8251777450116405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3625823947965565     
 Born           1   3.1831802580247183E-002
 Born           2   6.8251777450046609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3625905087563037     
 Born           1   3.2477308869421788E-002
 Born           2   7.2662401630517611E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1111.5315271464053     
 Born           1   2.8481666533698231E-002
 Born           2   4.7921529977782428E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0566292119693941     
 Born           1   3.2477308869413198E-002
 Born           2   7.2662401642860616E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3624952525775087     
 Born           1   3.1831802580239196E-002
 Born           2   6.8251777449453713E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3625823947965965     
 Born           1   3.1831802580237795E-002
 Born           2   6.8251777450674837E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7245769075784718     
 Born           1   3.1831802580229322E-002
 Born           2   6.8251777454263925E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3625905087562833     
 Born           1   3.2477308869416896E-002
 Born           2   7.2662401642117517E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7250776473739897     
 Born           1   3.1831802580231307E-002
 Born           2   6.8251777454301967E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7250673018627749     
 Born           1   3.1831802580241340E-002
 Born           2   6.8251777449344927E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7250754158223138     
 Born           1   3.2477308869424598E-002
 Born           2   7.2662401628278164E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3624952525775109     
 Born           1   3.1831802580237531E-002
 Born           2   6.8251777460888251E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7245769075784265     
 Born           1   3.1831802580239273E-002
 Born           2   6.8251777450116405E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3625823947965565     
 Born           1   3.1831802580247183E-002
 Born           2   6.8251777450046609E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3625905087563037     
 Born           1   3.2477308869421788E-002
 Born           2   7.2662401630517611E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.546840942275111     
 Born           1   2.8300690222312221E-002
 Born           2   4.7449818785937623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5752757871752721     
 Born           1   3.2255288695792771E-002
 Born           2   7.1905452171969244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3572644993838217     
 Born           1   3.1617571178481775E-002
 Born           2   6.7545231618467357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573513805106137     
 Born           1   3.1617571178477182E-002
 Born           2   6.7545231623792593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7141162499357518     
 Born           1   3.1617571178482441E-002
 Born           2   6.7545231622617941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573594844847374     
 Born           1   3.2255288695802048E-002
 Born           2   7.1905452167201112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7146158798907889     
 Born           1   3.1617571178500593E-002
 Born           2   6.7545231609143151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7146055504243725     
 Born           1   3.1617571178492565E-002
 Born           2   6.7545231617278245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7146136543950590     
 Born           1   3.2255288695795782E-002
 Born           2   7.1905452171558643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3572644993838234     
 Born           1   3.1617571178481921E-002
 Born           2   6.7545231611060237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7141162499357083     
 Born           1   3.1617571178487271E-002
 Born           2   6.7545231608397735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573513805105737     
 Born           1   3.1617571178483551E-002
 Born           2   6.7545231616874570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573594844847601     
 Born           1   3.2255288695800466E-002
 Born           2   7.1905452160731176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1107.4847878164801     
 Born           1   2.8300690222312221E-002
 Born           2   4.7449818785937623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9764353580839247     
 Born           1   3.2255288695792771E-002
 Born           2   7.1905452171969244E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3572644993838217     
 Born           1   3.1617571178481775E-002
 Born           2   6.7545231618467357E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3573513805106137     
 Born           1   3.1617571178477182E-002
 Born           2   6.7545231623792593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7141162499357518     
 Born           1   3.1617571178482441E-002
 Born           2   6.7545231622617941E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3573594844847374     
 Born           1   3.2255288695802048E-002
 Born           2   7.1905452167201112E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7146158798907889     
 Born           1   3.1617571178500593E-002
 Born           2   6.7545231609143151E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7146055504243725     
 Born           1   3.1617571178492565E-002
 Born           2   6.7545231617278245E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7146136543950590     
 Born           1   3.2255288695795782E-002
 Born           2   7.1905452171558643E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3572644993838234     
 Born           1   3.1617571178481921E-002
 Born           2   6.7545231611060237E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7141162499357083     
 Born           1   3.1617571178487271E-002
 Born           2   6.7545231608397735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3573513805105737     
 Born           1   3.1617571178483551E-002
 Born           2   6.7545231616874570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3573594844847601     
 Born           1   3.2255288695800466E-002
 Born           2   7.1905452160731176E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   67.036559857736393     
 Born           1   2.7954340972576461E-002
 Born           2   4.6617010310632100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4175833556639290     
 Born           1   3.1824025619455749E-002
 Born           2   7.0493185012767535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3467983824550203     
 Born           1   3.1202567266944228E-002
 Born           2   6.6237048340796572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3468847815073488     
 Born           1   3.1202567266950695E-002
 Born           2   6.6237048326719155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6931857583041241     
 Born           1   3.1202567266944394E-002
 Born           2   6.6237048333810244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3468928634848973     
 Born           1   3.1824025619448575E-002
 Born           2   7.0493185017976177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6936831639503422     
 Born           1   3.1202567266947440E-002
 Born           2   6.6237048330769911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6936728681340467     
 Born           1   3.1202567266946431E-002
 Born           2   6.6237048332978946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6936809501005667     
 Born           1   3.1824025619447312E-002
 Born           2   7.0493185018456018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3467983824550211     
 Born           1   3.1202567266950094E-002
 Born           2   6.6237048330267763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6931857583040815     
 Born           1   3.1202567266938736E-002
 Born           2   6.6237048337037182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3468847815073066     
 Born           1   3.1202567266945345E-002
 Born           2   6.6237048329705563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3468928634849235     
 Born           1   3.1824025619451878E-002
 Born           2   7.0493185015682127E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1098.9230540939252     
 Born           1   2.7954340972576461E-002
 Born           2   4.6617010310632100E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8105669092823717     
 Born           1   3.1824025619455749E-002
 Born           2   7.0493185012767535E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3467983824550203     
 Born           1   3.1202567266944228E-002
 Born           2   6.6237048340796572E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3468847815073488     
 Born           1   3.1202567266950695E-002
 Born           2   6.6237048326719155E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6931857583041241     
 Born           1   3.1202567266944394E-002
 Born           2   6.6237048333810244E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3468928634848973     
 Born           1   3.1824025619448575E-002
 Born           2   7.0493185017976177E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6936831639503422     
 Born           1   3.1202567266947440E-002
 Born           2   6.6237048330769911E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6936728681340467     
 Born           1   3.1202567266946431E-002
 Born           2   6.6237048332978946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6936809501005667     
 Born           1   3.1824025619447312E-002
 Born           2   7.0493185018456018E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3467983824550211     
 Born           1   3.1202567266950094E-002
 Born           2   6.6237048330267763E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6931857583040815     
 Born           1   3.1202567266938736E-002
 Born           2   6.6237048337037182E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3468847815073066     
 Born           1   3.1202567266945345E-002
 Born           2   6.6237048329705563E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3468928634849235     
 Born           1   3.1824025619451878E-002
 Born           2   7.0493185015682127E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.662360534451288     
 Born           1   2.7822800171734840E-002
 Born           2   4.6318439758583910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3640931592421364     
 Born           1   3.1661952942458452E-002
 Born           2   6.9991503497231404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3414954136351134     
 Born           1   3.1046269885258604E-002
 Born           2   6.5771753279385406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415816505867975     
 Born           1   3.1046269885260463E-002
 Born           2   6.5771753273995674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6825807730759728     
 Born           1   3.1046269885266195E-002
 Born           2   6.5771753285680934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415897384686484     
 Born           1   3.1661952942454101E-002
 Born           2   6.9991503497348321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6830770642065644     
 Born           1   3.1046269885251495E-002
 Born           2   6.5771753277799110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6830667678502165     
 Born           1   3.1046269885256109E-002
 Born           2   6.5771753286194724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6830748557180337     
 Born           1   3.1661952942455551E-002
 Born           2   6.9991503500528652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3414954136351143     
 Born           1   3.1046269885263000E-002
 Born           2   6.5771753267374614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6825807730759301     
 Born           1   3.1046269885266650E-002
 Born           2   6.5771753279851708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415816505867593     
 Born           1   3.1046269885259849E-002
 Born           2   6.5771753275231556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3415897384686701     
 Born           1   3.1661952942458098E-002
 Born           2   6.9991503496273145E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1095.1042960671468     
 Born           1   2.7822800171734840E-002
 Born           2   4.6318439758583910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7539902299848142     
 Born           1   3.1661952942458452E-002
 Born           2   6.9991503497231404E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3414954136351134     
 Born           1   3.1046269885258604E-002
 Born           2   6.5771753279385406E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3415816505867975     
 Born           1   3.1046269885260463E-002
 Born           2   6.5771753273995674E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6825807730759728     
 Born           1   3.1046269885266195E-002
 Born           2   6.5771753285680934E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3415897384686484     
 Born           1   3.1661952942454101E-002
 Born           2   6.9991503497348321E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6830770642065644     
 Born           1   3.1046269885251495E-002
 Born           2   6.5771753277799110E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6830667678502165     
 Born           1   3.1046269885256109E-002
 Born           2   6.5771753286194724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6830748557180337     
 Born           1   3.1661952942455551E-002
 Born           2   6.9991503500528652E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3414954136351143     
 Born           1   3.1046269885263000E-002
 Born           2   6.5771753267374614E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6825807730759301     
 Born           1   3.1046269885266650E-002
 Born           2   6.5771753279851708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3415816505867593     
 Born           1   3.1046269885259849E-002
 Born           2   6.5771753275231556E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3415897384686701     
 Born           1   3.1661952942458098E-002
 Born           2   6.9991503496273145E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.3414954136351094     
 Born           1   2.7799131476294828E-002
 Born           2   4.6314814906163664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3810460474006518     
 Born           1   3.1643425881081509E-002
 Born           2   7.0040849126932342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3345991702489339     
 Born           1   3.1026489087329027E-002
 Born           2   6.5810714333608143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3346854305753193     
 Born           1   3.1026489087342127E-002
 Born           2   6.5810714334315774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6687897157596057     
 Born           1   3.1026489087330897E-002
 Born           2   6.5810714335176631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3346935794605010     
 Born           1   3.1643425881074216E-002
 Born           2   7.0040849126574420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6692846008089317     
 Born           1   3.1026489087341496E-002
 Born           2   6.5810714333456070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6692742487851024     
 Born           1   3.1026489087332465E-002
 Born           2   6.5810714345784316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6692823976562865     
 Born           1   3.1643425881068506E-002
 Born           2   7.0040849124110584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3345991702489375     
 Born           1   3.1026489087335161E-002
 Born           2   6.5810714332286053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6687897157595648     
 Born           1   3.1026489087340112E-002
 Born           2   6.5810714334255520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3346854305752776     
 Born           1   3.1026489087345885E-002
 Born           2   6.5810714330641766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3346935794605188     
 Born           1   3.1643425881073800E-002
 Born           2   7.0040849124560677E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1092.3215949169671     
 Born           1   2.7799131476294828E-002
 Born           2   4.6314814906163664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7703232751837206     
 Born           1   3.1643425881081509E-002
 Born           2   7.0040849126932342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3345991702489339     
 Born           1   3.1026489087329027E-002
 Born           2   6.5810714333608143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3346854305753193     
 Born           1   3.1026489087342127E-002
 Born           2   6.5810714334315774E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6687897157596057     
 Born           1   3.1026489087330897E-002
 Born           2   6.5810714335176631E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3346935794605010     
 Born           1   3.1643425881074216E-002
 Born           2   7.0040849126574420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6692846008089317     
 Born           1   3.1026489087341496E-002
 Born           2   6.5810714333456070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6692742487851024     
 Born           1   3.1026489087332465E-002
 Born           2   6.5810714345784316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6692823976562865     
 Born           1   3.1643425881068506E-002
 Born           2   7.0040849124110584E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3345991702489375     
 Born           1   3.1026489087335161E-002
 Born           2   6.5810714332286053E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6687897157595648     
 Born           1   3.1026489087340112E-002
 Born           2   6.5810714334255520E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3346854305752776     
 Born           1   3.1026489087345885E-002
 Born           2   6.5810714330641766E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3346935794605188     
 Born           1   3.1643425881073800E-002
 Born           2   7.0040849124560677E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7478269234574517     
 Born           1   2.7757855842754177E-002
 Born           2   4.6310611266987197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4120058437162193     
 Born           1   3.1611619183690001E-002
 Born           2   7.0133480388677365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3223368764870957     
 Born           1   3.0992388505084872E-002
 Born           2   6.5884378400962712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3224231771986261     
 Born           1   3.0992388505089841E-002
 Born           2   6.5884378399862315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442676689381432     
 Born           1   3.0992388505089591E-002
 Born           2   6.5884378392253858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3224314341768793     
 Born           1   3.1611619183698897E-002
 Born           2   7.0133480379323845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6447600536704483     
 Born           1   3.0992388505085129E-002
 Born           2   6.5884378404128827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6447496030414648     
 Born           1   3.0992388505091902E-002
 Born           2   6.5884378391924464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6447578600057984     
 Born           1   3.1611619183687663E-002
 Born           2   7.0133480387760930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3223368764870975     
 Born           1   3.0992388505088054E-002
 Born           2   6.5884378398079710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6442676689381033     
 Born           1   3.0992388505080883E-002
 Born           2   6.5884378399187413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3224231771985839     
 Born           1   3.0992388505086524E-002
 Born           2   6.5884378395585815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3224314341768983     
 Born           1   3.1611619183695032E-002
 Born           2   7.0133480384486395E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1087.3892204505578     
 Born           1   2.7757855842754177E-002
 Born           2   4.6310611266987197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8001692509549772     
 Born           1   3.1611619183690001E-002
 Born           2   7.0133480388677365E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3223368764870957     
 Born           1   3.0992388505084872E-002
 Born           2   6.5884378400962712E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3224231771986261     
 Born           1   3.0992388505089841E-002
 Born           2   6.5884378399862315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6442676689381432     
 Born           1   3.0992388505089591E-002
 Born           2   6.5884378392253858E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3224314341768793     
 Born           1   3.1611619183698897E-002
 Born           2   7.0133480379323845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6447600536704483     
 Born           1   3.0992388505085129E-002
 Born           2   6.5884378404128827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6447496030414648     
 Born           1   3.0992388505091902E-002
 Born           2   6.5884378391924464E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6447578600057984     
 Born           1   3.1611619183687663E-002
 Born           2   7.0133480387760930E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3223368764870975     
 Born           1   3.0992388505088054E-002
 Born           2   6.5884378398079710E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6442676689381033     
 Born           1   3.0992388505080883E-002
 Born           2   6.5884378399187413E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3224231771985839     
 Born           1   3.0992388505086524E-002
 Born           2   6.5884378395585815E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3224314341768983     
 Born           1   3.1611619183695032E-002
 Born           2   7.0133480384486395E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.5188620138709261     
 Born           1   2.7701184360188584E-002
 Born           2   4.6309788141230861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4577780393843982     
 Born           1   3.1569122679354446E-002
 Born           2   7.0276037126037097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3049488027055611     
 Born           1   3.0946491312247523E-002
 Born           2   6.5998888279646887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3050351581331192     
 Born           1   3.0946491312239782E-002
 Born           2   6.5998888281354560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094951218843443     
 Born           1   3.0946491312242676E-002
 Born           2   6.5998888275880653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3050435675701264     
 Born           1   3.1569122679349651E-002
 Born           2   7.0276037129476457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6099839608234809     
 Born           1   3.0946491312241014E-002
 Born           2   6.5998888288037135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6099733711899287     
 Born           1   3.0946491312236365E-002
 Born           2   6.5998888276768168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6099817806131185     
 Born           1   3.1569122679356375E-002
 Born           2   7.0276037120599525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3049488027055638     
 Born           1   3.0946491312237773E-002
 Born           2   6.5998888286504412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094951218842999     
 Born           1   3.0946491312237794E-002
 Born           2   6.5998888283435130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3050351581330810     
 Born           1   3.0946491312239352E-002
 Born           2   6.5998888283335397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3050435675701477     
 Born           1   3.1569122679356340E-002
 Born           2   7.0276037122896529E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1080.4305376474576     
 Born           1   2.7701184360188584E-002
 Born           2   4.6309788141230861E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8443344221810305     
 Born           1   3.1569122679354446E-002
 Born           2   7.0276037126037097E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3049488027055611     
 Born           1   3.0946491312247523E-002
 Born           2   6.5998888279646887E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3050351581331192     
 Born           1   3.0946491312239782E-002
 Born           2   6.5998888281354560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6094951218843443     
 Born           1   3.0946491312242676E-002
 Born           2   6.5998888275880653E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3050435675701264     
 Born           1   3.1569122679349651E-002
 Born           2   7.0276037129476457E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6099839608234809     
 Born           1   3.0946491312241014E-002
 Born           2   6.5998888288037135E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6099733711899287     
 Born           1   3.0946491312236365E-002
 Born           2   6.5998888276768168E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6099817806131185     
 Born           1   3.1569122679356375E-002
 Born           2   7.0276037120599525E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3049488027055638     
 Born           1   3.0946491312237773E-002
 Born           2   6.5998888286504412E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6094951218842999     
 Born           1   3.0946491312237794E-002
 Born           2   6.5998888283435130E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3050351581330810     
 Born           1   3.0946491312239352E-002
 Born           2   6.5998888283335397E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3050435675701477     
 Born           1   3.1569122679356340E-002
 Born           2   7.0276037122896529E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.2186794786786539     
 Born           1   2.7632283476102474E-002
 Born           2   4.6318040672100649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5195379625183580     
 Born           1   3.1519651242174172E-002
 Born           2   7.0478114885968047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827751368023370     
 Born           1   3.0892415689357577E-002
 Born           2   6.6163115592955763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2828615577414735     
 Born           1   3.0892415689366522E-002
 Born           2   6.6163115580571410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5651523777826695     
 Born           1   3.0892415689366778E-002
 Born           2   6.6163115582673312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2828701602291801     
 Born           1   3.1519651242177191E-002
 Born           2   7.0478114885536562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5656366945286972     
 Born           1   3.0892415689363930E-002
 Born           2   6.6163115585850851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5656259290013255     
 Born           1   3.0892415689361016E-002
 Born           2   6.6163115593531827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5656345314753475     
 Born           1   3.1519651242178912E-002
 Born           2   7.0478114889128415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2827751368023397     
 Born           1   3.0892415689363396E-002
 Born           2   6.6163115581513297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5651523777826286     
 Born           1   3.0892415689372697E-002
 Born           2   6.6163115587350343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2828615577414348     
 Born           1   3.0892415689360089E-002
 Born           2   6.6163115578214151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2828701602292032     
 Born           1   3.1519651242174311E-002
 Born           2   7.0478114892896871E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1071.6204206010916     
 Born           1   2.7632283476102474E-002
 Born           2   4.6318040672100649E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9039926232439397     
 Born           1   3.1519651242174172E-002
 Born           2   7.0478114885968047E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2827751368023370     
 Born           1   3.0892415689357577E-002
 Born           2   6.6163115592955763E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2828615577414735     
 Born           1   3.0892415689366522E-002
 Born           2   6.6163115580571410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5651523777826695     
 Born           1   3.0892415689366778E-002
 Born           2   6.6163115582673312E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2828701602291801     
 Born           1   3.1519651242177191E-002
 Born           2   7.0478114885536562E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5656366945286972     
 Born           1   3.0892415689363930E-002
 Born           2   6.6163115585850851E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5656259290013255     
 Born           1   3.0892415689361016E-002
 Born           2   6.6163115593531827E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5656345314753475     
 Born           1   3.1519651242178912E-002
 Born           2   7.0478114889128415E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2827751368023397     
 Born           1   3.0892415689363396E-002
 Born           2   6.6163115581513297E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5651523777826286     
 Born           1   3.0892415689372697E-002
 Born           2   6.6163115587350343E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2828615577414348     
 Born           1   3.0892415689360089E-002
 Born           2   6.6163115578214151E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2828701602292032     
 Born           1   3.1519651242174311E-002
 Born           2   7.0478114892896871E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.698670782857270     
 Born           1   2.7555221668233775E-002
 Born           2   4.6342765889182639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5988538540098709     
 Born           1   3.1467997265331567E-002
 Born           2   7.0752306967645682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2562421647013653     
 Born           1   3.0834825826736880E-002
 Born           2   6.6388687400582787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2563286578713817     
 Born           1   3.0834825826735832E-002
 Born           2   6.6388687400263205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5120919177887693     
 Born           1   3.0834825826740297E-002
 Born           2   6.6388687402719532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2563374893904706     
 Born           1   3.1467997265339116E-002
 Born           2   7.0752306955857233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5125708225577315     
 Born           1   3.0834825826743389E-002
 Born           2   6.6388687400095099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5125598485276397     
 Born           1   3.0834825826742365E-002
 Born           2   6.6388687401096224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5125686800332039     
 Born           1   3.1467997265338672E-002
 Born           2   7.0752306965505901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2562421647013666     
 Born           1   3.0834825826743427E-002
 Born           2   6.6388687398293291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5120919177887258     
 Born           1   3.0834825826738237E-002
 Born           2   6.6388687404198344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2563286578713466     
 Born           1   3.0834825826738223E-002
 Born           2   6.6388687401497352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2563374893904942     
 Born           1   3.1467997265341489E-002
 Born           2   7.0752306958252331E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1061.1792936905024     
 Born           1   2.7555221668233775E-002
 Born           2   4.6342765889182639E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9807044792547845     
 Born           1   3.1467997265331567E-002
 Born           2   7.0752306967645682E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2562421647013653     
 Born           1   3.0834825826736880E-002
 Born           2   6.6388687400582787E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2563286578713817     
 Born           1   3.0834825826735832E-002
 Born           2   6.6388687400263205E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5120919177887693     
 Born           1   3.0834825826740297E-002
 Born           2   6.6388687402719532E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2563374893904706     
 Born           1   3.1467997265339116E-002
 Born           2   7.0752306955857233E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5125708225577315     
 Born           1   3.0834825826743389E-002
 Born           2   6.6388687400095099E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5125598485276397     
 Born           1   3.0834825826742365E-002
 Born           2   6.6388687401096224E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5125686800332039     
 Born           1   3.1467997265338672E-002
 Born           2   7.0752306965505901E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2562421647013666     
 Born           1   3.0834825826743427E-002
 Born           2   6.6388687398293291E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5120919177887258     
 Born           1   3.0834825826738237E-002
 Born           2   6.6388687404198344E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2563286578713466     
 Born           1   3.0834825826738223E-002
 Born           2   6.6388687401497352E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2563374893904942     
 Born           1   3.1467997265341489E-002
 Born           2   7.0752306958252331E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.899574963114349     
 Born           1   2.7474904095146427E-002
 Born           2   4.6393009455559594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6977003576735594     
 Born           1   3.1419970470210064E-002
 Born           2   7.1114225993809208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2258463896816396     
 Born           1   3.0779370467273789E-002
 Born           2   6.6689992955066204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259329574707150     
 Born           1   3.0779370467280635E-002
 Born           2   6.6689992950285537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4513066431737878     
 Born           1   3.0779370467266084E-002
 Born           2   6.6689992951216433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259420487797836     
 Born           1   3.1419970470218099E-002
 Born           2   7.1114225990071475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4517793471374478     
 Born           1   3.0779370467285596E-002
 Born           2   6.6689992933532363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4517681368317854     
 Born           1   3.0779370467270233E-002
 Born           2   6.6689992945822866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4517772281275150     
 Born           1   3.1419970470207594E-002
 Born           2   7.1114225994299226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2258463896816414     
 Born           1   3.0779370467279972E-002
 Born           2   6.6689992941926270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4513066431737522     
 Born           1   3.0779370467267600E-002
 Born           2   6.6689992950782386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259329574706790     
 Born           1   3.0779370467279230E-002
 Born           2   6.6689992953925651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2259420487798058     
 Born           1   3.1419970470212465E-002
 Born           2   7.1114225987115980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1049.3665885686853     
 Born           1   2.7474904095146427E-002
 Born           2   4.6393009455559594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0764252964148069     
 Born           1   3.1419970470210064E-002
 Born           2   7.1114225993809208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2258463896816396     
 Born           1   3.0779370467273789E-002
 Born           2   6.6689992955066204E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2259329574707150     
 Born           1   3.0779370467280635E-002
 Born           2   6.6689992950285537E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4513066431737878     
 Born           1   3.0779370467266084E-002
 Born           2   6.6689992951216433E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2259420487797836     
 Born           1   3.1419970470218099E-002
 Born           2   7.1114225990071475E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4517793471374478     
 Born           1   3.0779370467285596E-002
 Born           2   6.6689992933532363E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4517681368317854     
 Born           1   3.0779370467270233E-002
 Born           2   6.6689992945822866E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4517772281275150     
 Born           1   3.1419970470207594E-002
 Born           2   7.1114225994299226E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2258463896816414     
 Born           1   3.0779370467279972E-002
 Born           2   6.6689992941926270E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4513066431737522     
 Born           1   3.0779370467267600E-002
 Born           2   6.6689992950782386E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2259329574706790     
 Born           1   3.0779370467279230E-002
 Born           2   6.6689992953925651E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2259420487798058     
 Born           1   3.1419970470212465E-002
 Born           2   7.1114225987115980E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.793071454618898     
 Born           1   2.7396981827093450E-002
 Born           2   4.6479377955958441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8184518666365515     
 Born           1   3.1382312137070142E-002
 Born           2   7.1582496816255541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2049153166597466     
 Born           1   3.0732596017106106E-002
 Born           2   6.7084159751412941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1922206120953267     
 Born           1   3.0732596017107563E-002
 Born           2   6.7084159751317003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4114175268022295     
 Born           1   3.0732596017095350E-002
 Born           2   6.7084159750278364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2065022106175203     
 Born           1   3.1382312137063460E-002
 Born           2   7.1582496820204815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3843545838095555     
 Born           1   3.0732596017111816E-002
 Born           2   6.7084159744549481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4114175268020341     
 Born           1   3.0732596017100378E-002
 Born           2   6.7084159740236917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3843524908752967     
 Born           1   3.1382312137072585E-002
 Born           2   7.1582496815077217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2049153166597435     
 Born           1   3.0732596017113506E-002
 Born           2   6.7084159744292077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4114175268022615     
 Born           1   3.0732596017104628E-002
 Born           2   6.7084159755194110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1922206120952898     
 Born           1   3.0732596017106636E-002
 Born           2   6.7084159747832052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2065022106175101     
 Born           1   3.1382312137060039E-002
 Born           2   7.1582496821395445E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1036.4729079001966     
 Born           1   2.7396981827093450E-002
 Born           2   4.6479377955958441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1934900772238395     
 Born           1   3.1382312137070142E-002
 Born           2   7.1582496816255541E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2049153166597466     
 Born           1   3.0732596017106106E-002
 Born           2   6.7084159751412941E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1922206120953267     
 Born           1   3.0732596017107563E-002
 Born           2   6.7084159751317003E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4114175268022295     
 Born           1   3.0732596017095350E-002
 Born           2   6.7084159750278364E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2065022106175203     
 Born           1   3.1382312137063460E-002
 Born           2   7.1582496820204815E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3843545838095555     
 Born           1   3.0732596017111816E-002
 Born           2   6.7084159744549481E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4114175268020341     
 Born           1   3.0732596017100378E-002
 Born           2   6.7084159740236917E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3843524908752967     
 Born           1   3.1382312137072585E-002
 Born           2   7.1582496815077217E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2049153166597435     
 Born           1   3.0732596017113506E-002
 Born           2   6.7084159744292077E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4114175268022615     
 Born           1   3.0732596017104628E-002
 Born           2   6.7084159755194110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1922206120952898     
 Born           1   3.0732596017106636E-002
 Born           2   6.7084159747832052E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2065022106175101     
 Born           1   3.1382312137060039E-002
 Born           2   7.1582496821395445E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.375233943499772     
 Born           1   2.7327721656383676E-002
 Born           2   4.6613889524227777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9638267018255124     
 Born           1   3.1362568188523163E-002
 Born           2   7.2178677754025278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2143574607419696     
 Born           1   3.0701819132779171E-002
 Born           2   6.7590961202611884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1557604212821406     
 Born           1   3.0701819132787293E-002
 Born           2   6.7590961200969684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303177706704844     
 Born           1   3.0701819132769863E-002
 Born           2   6.7590961212717556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2159603104649936     
 Born           1   3.1362568188521976E-002
 Born           2   7.2178677756898346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3114341363069677     
 Born           1   3.0701819132786322E-002
 Born           2   6.7590961204087172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303177706702837     
 Born           1   3.0701819132768371E-002
 Born           2   6.7590961209822493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3114320715687908     
 Born           1   3.1362568188521830E-002
 Born           2   7.2178677757711579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2143574607419687     
 Born           1   3.0701819132788067E-002
 Born           2   6.7590961194272309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303177706705190     
 Born           1   3.0701819132773554E-002
 Born           2   6.7590961203779326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1557604212821042     
 Born           1   3.0701819132769613E-002
 Born           2   6.7590961211908931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2159603104649830     
 Born           1   3.1362568188522691E-002
 Born           2   7.2178677754230043E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1022.8106997660777     
 Born           1   2.7327721656383676E-002
 Born           2   4.6613889524227777E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3345453783079222     
 Born           1   3.1362568188523163E-002
 Born           2   7.2178677754025278E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2143574607419696     
 Born           1   3.0701819132779171E-002
 Born           2   6.7590961202611884E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1557604212821406     
 Born           1   3.0701819132787293E-002
 Born           2   6.7590961200969684E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4303177706704844     
 Born           1   3.0701819132769863E-002
 Born           2   6.7590961212717556E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2159603104649936     
 Born           1   3.1362568188521976E-002
 Born           2   7.2178677756898346E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3114341363069677     
 Born           1   3.0701819132786322E-002
 Born           2   6.7590961204087172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4303177706702837     
 Born           1   3.0701819132768371E-002
 Born           2   6.7590961209822493E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3114320715687908     
 Born           1   3.1362568188521830E-002
 Born           2   7.2178677757711579E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2143574607419687     
 Born           1   3.0701819132788067E-002
 Born           2   6.7590961194272309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4303177706705190     
 Born           1   3.0701819132773554E-002
 Born           2   6.7590961203779326E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1557604212821042     
 Born           1   3.0701819132769613E-002
 Born           2   6.7590961211908931E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2159603104649830     
 Born           1   3.1362568188522691E-002
 Born           2   7.2178677754230043E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.669098591351148     
 Born           1   2.7273812225717047E-002
 Born           2   4.6809713120294334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1367261888266205     
 Born           1   3.1368893756355883E-002
 Born           2   7.2927033167050257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2272299431817606     
 Born           1   3.0694932327110486E-002
 Born           2   6.8232582455873456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1171073827238160     
 Born           1   3.0694932327111697E-002
 Born           2   6.8232582454677717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4560825158001327     
 Born           1   3.0694932327111134E-002
 Born           2   6.8232582445514731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2288525732316522     
 Born           1   3.1368893756338494E-002
 Born           2   7.2927033169844314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2341280055500867     
 Born           1   3.0694932327110819E-002
 Born           2   6.8232582454616635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4560825157999329     
 Born           1   3.0694932327113698E-002
 Born           2   6.8232582442315115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2341259707038326     
 Born           1   3.1368893756348257E-002
 Born           2   7.2927033168763500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2272299431817588     
 Born           1   3.0694932327111075E-002
 Born           2   6.8232582459501102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4560825158001673     
 Born           1   3.0694932327109705E-002
 Born           2   6.8232582457237098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1171073827237787     
 Born           1   3.0694932327116668E-002
 Born           2   6.8232582444692364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2288525732316433     
 Born           1   3.1368893756339666E-002
 Born           2   7.2927033170422641E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1008.7029969002857     
 Born           1   2.7273812225717047E-002
 Born           2   4.6809713120294334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5023703128618537     
 Born           1   3.1368893756355883E-002
 Born           2   7.2927033167050257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2272299431817606     
 Born           1   3.0694932327110486E-002
 Born           2   6.8232582455873456E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1171073827238160     
 Born           1   3.0694932327111697E-002
 Born           2   6.8232582454677717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4560825158001327     
 Born           1   3.0694932327111134E-002
 Born           2   6.8232582445514731E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2288525732316522     
 Born           1   3.1368893756338494E-002
 Born           2   7.2927033169844314E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2341280055500867     
 Born           1   3.0694932327110819E-002
 Born           2   6.8232582454616635E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4560825157999329     
 Born           1   3.0694932327113698E-002
 Born           2   6.8232582442315115E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2341259707038326     
 Born           1   3.1368893756348257E-002
 Born           2   7.2927033168763500E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2272299431817588     
 Born           1   3.0694932327111075E-002
 Born           2   6.8232582459501102E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4560825158001673     
 Born           1   3.0694932327109705E-002
 Born           2   6.8232582457237098E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1171073827237787     
 Born           1   3.0694932327116668E-002
 Born           2   6.8232582444692364E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2288525732316433     
 Born           1   3.1368893756339666E-002
 Born           2   7.2927033170422641E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.730703626330889     
 Born           1   2.7242065107607398E-002
 Born           2   4.7080712462519709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3398658756661437     
 Born           1   3.1409742292119992E-002
 Born           2   7.3854019022931601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2442569020763523     
 Born           1   3.0720097264150703E-002
 Born           2   6.9033118497954072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0767519481016889     
 Born           1   3.0720097264148035E-002
 Born           2   6.9033118493370689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4901606734672876     
 Born           1   3.0720097264149239E-002
 Born           2   6.9033118508166064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2459037721001689     
 Born           1   3.1409742292122331E-002
 Born           2   7.3854019023855395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1534171028143358     
 Born           1   3.0720097264145419E-002
 Born           2   6.9033118495913441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4901606734670896     
 Born           1   3.0720097264157975E-002
 Born           2   6.9033118501566091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1534150991939898     
 Born           1   3.1409742292114975E-002
 Born           2   7.3854019026697116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2442569020763523     
 Born           1   3.0720097264143070E-002
 Born           2   6.9033118500578668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4901606734673241     
 Born           1   3.0720097264149909E-002
 Born           2   6.9033118510326201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0767519481016556     
 Born           1   3.0720097264151095E-002
 Born           2   6.9033118501305544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2459037721001605     
 Born           1   3.1409742292118716E-002
 Born           2   7.3854019025863297E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   994.46928769943190     
 Born           1   2.7242065107607398E-002
 Born           2   4.7080712462519709E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6994817538266798     
 Born           1   3.1409742292119992E-002
 Born           2   7.3854019022931601E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2442569020763523     
 Born           1   3.0720097264150703E-002
 Born           2   6.9033118497954072E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0767519481016889     
 Born           1   3.0720097264148035E-002
 Born           2   6.9033118493370689E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4901606734672876     
 Born           1   3.0720097264149239E-002
 Born           2   6.9033118508166064E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2459037721001689     
 Born           1   3.1409742292122331E-002
 Born           2   7.3854019023855395E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1534171028143358     
 Born           1   3.0720097264145419E-002
 Born           2   6.9033118495913441E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4901606734670896     
 Born           1   3.0720097264157975E-002
 Born           2   6.9033118501566091E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1534150991939898     
 Born           1   3.1409742292114975E-002
 Born           2   7.3854019026697116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2442569020763523     
 Born           1   3.0720097264143070E-002
 Born           2   6.9033118500578668E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4901606734673241     
 Born           1   3.0720097264149909E-002
 Born           2   6.9033118510326201E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0767519481016556     
 Born           1   3.0720097264151095E-002
 Born           2   6.9033118501305544E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2459037721001605     
 Born           1   3.1409742292118716E-002
 Born           2   7.3854019025863297E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.656351907266124     
 Born           1   2.7238942990393672E-002
 Born           2   4.7440653603826233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5750211666368150     
 Born           1   3.1493361769178399E-002
 Born           2   7.4987247637280343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2661751876804934     
 Born           1   3.0785251047439045E-002
 Born           2   7.0017589687871779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0350480377271545     
 Born           1   3.0785251047433217E-002
 Born           2   7.0017589692918008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5340266135094121     
 Born           1   3.0785251047438535E-002
 Born           2   7.0017589694158119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2678514266581633     
 Born           1   3.1493361769181522E-002
 Born           2   7.4987247635967022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0700092818330758     
 Born           1   3.0785251047441963E-002
 Born           2   7.0017589691370337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5340266135092104     
 Born           1   3.0785251047444243E-002
 Born           2   7.0017589676390810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0700073105420227     
 Born           1   3.1493361769180890E-002
 Born           2   7.4987247629674597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2661751876804921     
 Born           1   3.0785251047438830E-002
 Born           2   7.0017589690637728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5340266135094529     
 Born           1   3.0785251047439934E-002
 Born           2   7.0017589695889102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0350480377271216     
 Born           1   3.0785251047440280E-002
 Born           2   7.0017589688242833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2678514266581526     
 Born           1   3.1493361769186816E-002
 Born           2   7.4987247630206588E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   980.40684407571393     
 Born           1   2.7238942990393672E-002
 Born           2   4.7440653603826233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9273441788967700     
 Born           1   3.1493361769178399E-002
 Born           2   7.4987247637280343E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2661751876804934     
 Born           1   3.0785251047439045E-002
 Born           2   7.0017589687871779E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0350480377271545     
 Born           1   3.0785251047433217E-002
 Born           2   7.0017589692918008E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5340266135094121     
 Born           1   3.0785251047438535E-002
 Born           2   7.0017589694158119E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2678514266581633     
 Born           1   3.1493361769181522E-002
 Born           2   7.4987247635967022E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0700092818330758     
 Born           1   3.0785251047441963E-002
 Born           2   7.0017589691370337E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5340266135092104     
 Born           1   3.0785251047444243E-002
 Born           2   7.0017589676390810E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0700073105420227     
 Born           1   3.1493361769180890E-002
 Born           2   7.4987247629674597E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2661751876804921     
 Born           1   3.0785251047438830E-002
 Born           2   7.0017589690637728E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5340266135094529     
 Born           1   3.0785251047439934E-002
 Born           2   7.0017589695889102E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0350480377271216     
 Born           1   3.0785251047440280E-002
 Born           2   7.0017589688242833E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2678514266581526     
 Born           1   3.1493361769186816E-002
 Born           2   7.4987247630206588E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.586034330180748     
 Born           1   2.7269808695010399E-002
 Born           2   4.7901851667550890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8416126851446437     
 Born           1   3.1626975655750567E-002
 Born           2   7.6353547854379883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2936749620614916     
 Born           1   3.0897307734580427E-002
 Born           2   7.1210123345524947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9921125707369332     
 Born           1   3.0897307734575160E-002
 Born           2   7.1210123347499089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5890613202256292     
 Born           1   3.0897307734588732E-002
 Born           2   7.1210123335639910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2953863591437442     
 Born           1   3.1626975655762529E-002
 Born           2   7.6353547849284539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9845501386674482     
 Born           1   3.0897307734578310E-002
 Born           2   7.1210123342515161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5890613202254285     
 Born           1   3.0897307734579757E-002
 Born           2   7.1210123342458416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9842758596776124     
 Born           1   3.1626975655759247E-002
 Born           2   7.6353547852997294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2936749620614925     
 Born           1   3.0897307734580194E-002
 Born           2   7.1210123339766166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5890613202256763     
 Born           1   3.0897307734580527E-002
 Born           2   7.1210123342451721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9921125707369012     
 Born           1   3.0897307734572901E-002
 Born           2   7.1210123341281135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2953863591437345     
 Born           1   3.1626975655765055E-002
 Born           2   7.6353547851048238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   966.76487258096324     
 Born           1   2.7269808695010399E-002
 Born           2   4.7901851667550890E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1849106765887063     
 Born           1   3.1626975655750567E-002
 Born           2   7.6353547854379883E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2936749620614916     
 Born           1   3.0897307734580427E-002
 Born           2   7.1210123345524947E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9921125707369332     
 Born           1   3.0897307734575160E-002
 Born           2   7.1210123347499089E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5890613202256292     
 Born           1   3.0897307734588732E-002
 Born           2   7.1210123335639910E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2953863591437442     
 Born           1   3.1626975655762529E-002
 Born           2   7.6353547849284539E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9845501386674482     
 Born           1   3.0897307734578310E-002
 Born           2   7.1210123342515161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5890613202254285     
 Born           1   3.0897307734579757E-002
 Born           2   7.1210123342458416E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9842758596776124     
 Born           1   3.1626975655759247E-002
 Born           2   7.6353547852997294E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2936749620614925     
 Born           1   3.0897307734580194E-002
 Born           2   7.1210123339766166E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5890613202256763     
 Born           1   3.0897307734580527E-002
 Born           2   7.1210123342451721E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9921125707369012     
 Born           1   3.0897307734572901E-002
 Born           2   7.1210123341281135E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2953863591437345     
 Born           1   3.1626975655765055E-002
 Born           2   7.6353547851048238E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.690855881615256     
 Born           1   2.7337738957767459E-002
 Born           2   4.8472918020432241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1343057512008761     
 Born           1   3.1815466648863533E-002
 Born           2   7.7975524353682014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272986814561509     
 Born           1   3.1060880261472596E-002
 Born           2   7.2630759089775494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0007630985577811     
 Born           1   3.1060880261459690E-002
 Born           2   7.2630759094980397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563502785526723     
 Born           1   3.1060880261464106E-002
 Born           2   7.2630759090028805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3290515982647921     
 Born           1   3.1815466648861451E-002
 Born           2   7.7975524349410948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0437893729073391     
 Born           1   3.1060880261466181E-002
 Born           2   7.2630759092339782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563502785524600     
 Born           1   3.1060880261465289E-002
 Born           2   7.2630759094079723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0435103359408160     
 Born           1   3.1815466648863588E-002
 Born           2   7.7975524360346970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3272986814561469     
 Born           1   3.1060880261452376E-002
 Born           2   7.2630759095320172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6563502785527113     
 Born           1   3.1060880261464956E-002
 Born           2   7.2630759095995522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0007630985577296     
 Born           1   3.1060880261469869E-002
 Born           2   7.2630759092535155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3290515982647788     
 Born           1   3.1815466648867162E-002
 Born           2   7.7975524357529820E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   953.70789067808107     
 Born           1   2.7337738957767459E-002
 Born           2   4.8472918020432241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4661807842019483     
 Born           1   3.1815466648863533E-002
 Born           2   7.7975524353682014E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3272986814561509     
 Born           1   3.1060880261472596E-002
 Born           2   7.2630759089775494E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0007630985577811     
 Born           1   3.1060880261459690E-002
 Born           2   7.2630759094980397E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6563502785526723     
 Born           1   3.1060880261464106E-002
 Born           2   7.2630759090028805E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3290515982647921     
 Born           1   3.1815466648861451E-002
 Born           2   7.7975524349410948E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0437893729073391     
 Born           1   3.1060880261466181E-002
 Born           2   7.2630759092339782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6563502785524600     
 Born           1   3.1060880261465289E-002
 Born           2   7.2630759094079723E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0435103359408160     
 Born           1   3.1815466648863588E-002
 Born           2   7.7975524360346970E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3272986814561469     
 Born           1   3.1060880261452376E-002
 Born           2   7.2630759095320172E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6563502785527113     
 Born           1   3.1060880261464956E-002
 Born           2   7.2630759095995522E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0007630985577296     
 Born           1   3.1060880261469869E-002
 Born           2   7.2630759092535155E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3290515982647788     
 Born           1   3.1815466648867162E-002
 Born           2   7.7975524357529820E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.125231965446130     
 Born           1   2.7441697886047202E-002
 Born           2   4.9155142534081373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4395335516896797     
 Born           1   3.2059317804729238E-002
 Born           2   7.9865756548027874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672757236494926     
 Born           1   3.1276287992329892E-002
 Born           2   7.4290098503267373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0361528842505101     
 Born           1   3.1276287992323855E-002
 Born           2   7.4290098503678272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7363525944370428     
 Born           1   3.1276287992318803E-002
 Born           2   7.4290098501683937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3690768721926561     
 Born           1   3.2059317804724430E-002
 Born           2   7.9865756543829315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1141524474868874     
 Born           1   3.1276287992333826E-002
 Born           2   7.4290098505051740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7363525944368261     
 Born           1   3.1276287992322301E-002
 Born           2   7.4290098501555120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1138678118363776     
 Born           1   3.2059317804725172E-002
 Born           2   7.9865756543619386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3672757236494903     
 Born           1   3.1276287992327352E-002
 Born           2   7.4290098502959108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7363525944370801     
 Born           1   3.1276287992318796E-002
 Born           2   7.4290098499369870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0361528842504573     
 Born           1   3.1276287992325728E-002
 Born           2   7.4290098512576333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3690768721926441     
 Born           1   3.2059317804723486E-002
 Born           2   7.9865756553261955E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   941.26404577268283     
 Born           1   2.7441697886047202E-002
 Born           2   4.9155142534081373E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7567201091234290     
 Born           1   3.2059317804729238E-002
 Born           2   7.9865756548027874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3672757236494926     
 Born           1   3.1276287992329892E-002
 Born           2   7.4290098503267373E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0361528842505101     
 Born           1   3.1276287992323855E-002
 Born           2   7.4290098503678272E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7363525944370428     
 Born           1   3.1276287992318803E-002
 Born           2   7.4290098501683937E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3690768721926561     
 Born           1   3.2059317804724430E-002
 Born           2   7.9865756543829315E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1141524474868874     
 Born           1   3.1276287992333826E-002
 Born           2   7.4290098505051740E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7363525944368261     
 Born           1   3.1276287992322301E-002
 Born           2   7.4290098501555120E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1138678118363776     
 Born           1   3.2059317804725172E-002
 Born           2   7.9865756543619386E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3672757236494903     
 Born           1   3.1276287992327352E-002
 Born           2   7.4290098502959108E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7363525944370801     
 Born           1   3.1276287992318796E-002
 Born           2   7.4290098499369870E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0361528842504573     
 Born           1   3.1276287992325728E-002
 Born           2   7.4290098512576333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3690768721926441     
 Born           1   3.2059317804723486E-002
 Born           2   7.9865756553261955E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.890198652085161     
 Born           1   2.7573859375460339E-002
 Born           2   4.9936981425734576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1096372970964268     
 Born           1   3.2351541594265801E-002
 Born           2   8.2017565748515009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4132654071290189     
 Born           1   3.1536594065634443E-002
 Born           2   7.6180837789006768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0768198189067268     
 Born           1   3.1536594065635797E-002
 Born           2   7.6180837784128874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8283868165703412     
 Born           1   3.1536594065639238E-002
 Born           2   7.6180837781659753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4151214111432489     
 Born           1   3.2351541594276119E-002
 Born           2   8.2017565741061079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1950534653366063     
 Born           1   3.1536594065645233E-002
 Born           2   7.6180837779030441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8283868165701191     
 Born           1   3.1536594065629371E-002
 Born           2   7.6180837784790305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1947624248373740     
 Born           1   3.2351541594277035E-002
 Born           2   8.2017565743387790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4132654071290185     
 Born           1   3.1536594065637406E-002
 Born           2   7.6180837783624625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8283868165703838     
 Born           1   3.1536594065639689E-002
 Born           2   7.6180837781612387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0768198189066691     
 Born           1   3.1536594065635006E-002
 Born           2   7.6180837781921628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4151214111432413     
 Born           1   3.2351541594276674E-002
 Born           2   8.2017565741438489E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   929.25434783531284     
 Born           1   2.7573859375460339E-002
 Born           2   4.9936981425734576E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1096372970964268     
 Born           1   3.2351541594265801E-002
 Born           2   8.2017565748515009E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4132654071290189     
 Born           1   3.1536594065634443E-002
 Born           2   7.6180837789006768E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0768198189067268     
 Born           1   3.1536594065635797E-002
 Born           2   7.6180837784128874E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8283868165703412     
 Born           1   3.1536594065639238E-002
 Born           2   7.6180837781659753E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4151214111432489     
 Born           1   3.2351541594276119E-002
 Born           2   8.2017565741061079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1950534653366063     
 Born           1   3.1536594065645233E-002
 Born           2   7.6180837779030441E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8283868165701191     
 Born           1   3.1536594065629371E-002
 Born           2   7.6180837784790305E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1947624248373740     
 Born           1   3.2351541594277035E-002
 Born           2   8.2017565743387790E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4132654071290185     
 Born           1   3.1536594065637406E-002
 Born           2   7.6180837783624625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8283868165703838     
 Born           1   3.1536594065639689E-002
 Born           2   7.6180837781612387E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0768198189066691     
 Born           1   3.1536594065635006E-002
 Born           2   7.6180837781921628E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4151214111432413     
 Born           1   3.2351541594276674E-002
 Born           2   8.2017565741438489E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.628223150289976     
 Born           1   2.7716013577824980E-002
 Born           2   5.0786323999630522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9701339345157143     
 Born           1   3.2673455333843110E-002
 Born           2   8.4391423635732314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4639878703324891     
 Born           1   3.1823543799616549E-002
 Born           2   7.8265370600790775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1216683063166371     
 Born           1   3.1823543799621518E-002
 Born           2   7.8265370603309770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9298923722451837     
 Born           1   3.1823543799610540E-002
 Born           2   7.8265370607474976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4659045039847722     
 Born           1   3.2673455333840730E-002
 Born           2   8.4391423638406201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2842719515269323     
 Born           1   3.1823543799615550E-002
 Born           2   7.8265370608503451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9298923722449581     
 Born           1   3.1823543799616272E-002
 Born           2   7.8265370604368331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2839738493447621     
 Born           1   3.2673455333839890E-002
 Born           2   8.4391423635349591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4639878703324842     
 Born           1   3.1823543799624418E-002
 Born           2   7.8265370597835904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9298923722452299     
 Born           1   3.1823543799615918E-002
 Born           2   7.8265370607592138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1216683063165749     
 Born           1   3.1823543799621448E-002
 Born           2   7.8265370598700189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4659045039847611     
 Born           1   3.2673455333826096E-002
 Born           2   8.4391423640615385E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   917.20338287965865     
 Born           1   2.7716013577824980E-002
 Born           2   5.0786323999630522E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9701339345157143     
 Born           1   3.2673455333843110E-002
 Born           2   8.4391423635732314E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4639878703324891     
 Born           1   3.1823543799616549E-002
 Born           2   7.8265370600790775E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1216683063166371     
 Born           1   3.1823543799621518E-002
 Born           2   7.8265370603309770E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9298923722451837     
 Born           1   3.1823543799610540E-002
 Born           2   7.8265370607474976E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4659045039847722     
 Born           1   3.2673455333840730E-002
 Born           2   8.4391423638406201E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2842719515269323     
 Born           1   3.1823543799615550E-002
 Born           2   7.8265370608503451E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9298923722449581     
 Born           1   3.1823543799616272E-002
 Born           2   7.8265370604368331E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2839738493447621     
 Born           1   3.2673455333839890E-002
 Born           2   8.4391423635349591E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4639878703324842     
 Born           1   3.1823543799624418E-002
 Born           2   7.8265370597835904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9298923722452299     
 Born           1   3.1823543799615918E-002
 Born           2   7.8265370607592138E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1216683063165749     
 Born           1   3.1823543799621448E-002
 Born           2   7.8265370598700189E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4659045039847611     
 Born           1   3.2673455333826096E-002
 Born           2   8.4391423640615385E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.300115761344593     
 Born           1   2.7835502135979497E-002
 Born           2   5.1641112306126132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9594158781785911     
 Born           1   3.2989671198950236E-002
 Born           2   8.6897277365025226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5167600238209911     
 Born           1   3.2102772083164435E-002
 Born           2   8.0459771480263743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1683891437622931     
 Born           1   3.2102772083173838E-002
 Born           2   8.0459771470073137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0355010463363241     
 Born           1   3.2102772083174934E-002
 Born           2   8.0459771468760602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5187410250444726     
 Born           1   3.2989671198953470E-002
 Born           2   8.6897277369760100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3771429688559786     
 Born           1   3.2102772083170548E-002
 Born           2   8.0459771478442107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0355010463360923     
 Born           1   3.2102772083165650E-002
 Born           2   8.0459771477516741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3768374710474767     
 Born           1   3.2989671198946989E-002
 Born           2   8.6897277367356640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5167600238209875     
 Born           1   3.2102772083168647E-002
 Born           2   8.0459771474096449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0355010463363739     
 Born           1   3.2102772083175052E-002
 Born           2   8.0459771471797805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1683891437622247     
 Born           1   3.2102772083167828E-002
 Born           2   8.0459771475293056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5187410250444642     
 Born           1   3.2989671198957085E-002
 Born           2   8.6897277361054159E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   904.24889626565994     
 Born           1   2.7835502135979497E-002
 Born           2   5.1641112306126132E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9594158781785911     
 Born           1   3.2989671198950236E-002
 Born           2   8.6897277365025226E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5167600238209911     
 Born           1   3.2102772083164435E-002
 Born           2   8.0459771480263743E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1683891437622931     
 Born           1   3.2102772083173838E-002
 Born           2   8.0459771470073137E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0355010463363241     
 Born           1   3.2102772083174934E-002
 Born           2   8.0459771468760602E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5187410250444726     
 Born           1   3.2989671198953470E-002
 Born           2   8.6897277369760100E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3771429688559786     
 Born           1   3.2102772083170548E-002
 Born           2   8.0459771478442107E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0355010463360923     
 Born           1   3.2102772083165650E-002
 Born           2   8.0459771477516741E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3768374710474767     
 Born           1   3.2989671198946989E-002
 Born           2   8.6897277367356640E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5167600238209875     
 Born           1   3.2102772083168647E-002
 Born           2   8.0459771474096449E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0355010463363739     
 Born           1   3.2102772083175052E-002
 Born           2   8.0459771471797805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1683891437622247     
 Born           1   3.2102772083167828E-002
 Born           2   8.0459771475293056E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5187410250444642     
 Born           1   3.2989671198957085E-002
 Born           2   8.6897277361054159E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.643942896218412     
 Born           1   2.7882279295809855E-002
 Born           2   5.2401142262833948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.054571446231920     
 Born           1   3.3243886809003316E-002
 Born           2   8.9376482787309689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5670526930477813     
 Born           1   3.2319825981107636E-002
 Born           2   8.2617615290017977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2130728325134505     
 Born           1   3.2319825981105714E-002
 Born           2   8.2617615287471145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1361508219375054     
 Born           1   3.2319825981101773E-002
 Born           2   8.2617615290894351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5690981319741506     
 Born           1   3.3243886808991867E-002
 Born           2   8.9376482807806314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4657825368503365     
 Born           1   3.2319825981102966E-002
 Born           2   8.2617615287057549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1361508219372620     
 Born           1   3.2319825981104923E-002
 Born           2   8.2617615295142296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4654698636888996     
 Born           1   3.3243886809002303E-002
 Born           2   8.9376482801463040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5670526930477791     
 Born           1   3.2319825981102369E-002
 Born           2   8.2617615291554535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1361508219375587     
 Born           1   3.2319825981108385E-002
 Born           2   8.2617615288197154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2130728325133782     
 Born           1   3.2319825981106831E-002
 Born           2   8.2617615282419427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5690981319741355     
 Born           1   3.3243886809001866E-002
 Born           2   8.9376482802570200E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   889.10228222236435     
 Born           1   2.7882279295809855E-002
 Born           2   5.2401142262833948E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.054571446231920     
 Born           1   3.3243886809003316E-002
 Born           2   8.9376482787309689E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5670526930477813     
 Born           1   3.2319825981107636E-002
 Born           2   8.2617615290017977E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2130728325134505     
 Born           1   3.2319825981105714E-002
 Born           2   8.2617615287471145E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1361508219375054     
 Born           1   3.2319825981101773E-002
 Born           2   8.2617615290894351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5690981319741506     
 Born           1   3.3243886808991867E-002
 Born           2   8.9376482807806314E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4657825368503365     
 Born           1   3.2319825981102966E-002
 Born           2   8.2617615287057549E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1361508219372620     
 Born           1   3.2319825981104923E-002
 Born           2   8.2617615295142296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4654698636888996     
 Born           1   3.3243886809002303E-002
 Born           2   8.9376482801463040E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5670526930477791     
 Born           1   3.2319825981102369E-002
 Born           2   8.2617615291554535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1361508219375587     
 Born           1   3.2319825981108385E-002
 Born           2   8.2617615288197154E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2130728325133782     
 Born           1   3.2319825981106831E-002
 Born           2   8.2617615282419427E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5690981319741355     
 Born           1   3.3243886809001866E-002
 Born           2   8.9376482802570200E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   55.137312263473397     
 Born           1   2.7790487210744994E-002
 Born           2   5.2927744961549164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.198968082462679     
 Born           1   3.3359083748210956E-002
 Born           2   9.1593526035626749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6083606536775452     
 Born           1   3.2400493193578919E-002
 Born           2   8.4523009051903233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2500911437674160     
 Born           1   3.2400493193584901E-002
 Born           2   8.4523009046840185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188257232997897     
 Born           1   3.2400493193586531E-002
 Born           2   8.4523009047037442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6104650733650359     
 Born           1   3.3359083748207792E-002
 Born           2   9.1593526027264541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5388561427137573     
 Born           1   3.2400493193582770E-002
 Born           2   8.4523009049301907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188257232995392     
 Born           1   3.2400493193598980E-002
 Born           2   8.4523009035213811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5385373211286275     
 Born           1   3.3359083748214252E-002
 Born           2   9.1593526015963008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6083606536775430     
 Born           1   3.2400493193579259E-002
 Born           2   8.4523009050442487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188257232998430     
 Born           1   3.2400493193588738E-002
 Born           2   8.4523009045348743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2500911437673370     
 Born           1   3.2400493193587218E-002
 Born           2   8.4523009047669600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6104650733650230     
 Born           1   3.3359083748214023E-002
 Born           2   9.1593526024440913E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   870.15406853967420     
 Born           1   2.7790487210744994E-002
 Born           2   5.2927744961549164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.198968082462679     
 Born           1   3.3359083748210956E-002
 Born           2   9.1593526035626749E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6083606536775452     
 Born           1   3.2400493193578919E-002
 Born           2   8.4523009051903233E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2500911437674160     
 Born           1   3.2400493193584901E-002
 Born           2   8.4523009046840185E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2188257232997897     
 Born           1   3.2400493193586531E-002
 Born           2   8.4523009047037442E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6104650733650359     
 Born           1   3.3359083748207792E-002
 Born           2   9.1593526027264541E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5388561427137573     
 Born           1   3.2400493193582770E-002
 Born           2   8.4523009049301907E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2188257232995392     
 Born           1   3.2400493193598980E-002
 Born           2   8.4523009035213811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5385373211286275     
 Born           1   3.3359083748214252E-002
 Born           2   9.1593526015963008E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6083606536775430     
 Born           1   3.2400493193579259E-002
 Born           2   8.4523009050442487E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2188257232998430     
 Born           1   3.2400493193588738E-002
 Born           2   8.4523009045348743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2500911437673370     
 Born           1   3.2400493193587218E-002
 Born           2   8.4523009047669600E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6104650733650230     
 Born           1   3.3359083748214023E-002
 Born           2   9.1593526024440913E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.961280925656595     
 Born           1   2.7489169028127355E-002
 Born           2   5.3061490174938676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.297050024527779     
 Born           1   3.3247494841064623E-002
 Born           2   9.3254952776710554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6328535646305968     
 Born           1   3.2260590003431039E-002
 Born           2   8.5908725535715374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726525673093310     
 Born           1   3.2260590003438165E-002
 Born           2   8.5908725529351771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678580836542590     
 Born           1   3.2260590003440927E-002
 Born           2   8.5908725531929557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350045235211486     
 Born           1   3.3247494841071673E-002
 Born           2   9.3254952780932206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5827063704091122     
 Born           1   3.2260590003446506E-002
 Born           2   8.5908725516697221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678580836540077     
 Born           1   3.2260590003424051E-002
 Born           2   8.5908725533983266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5823834122059477     
 Born           1   3.3247494841069890E-002
 Born           2   9.3254952770257735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6328535646305933     
 Born           1   3.2260590003427340E-002
 Born           2   8.5908725530657937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2678580836543212     
 Born           1   3.2260590003436528E-002
 Born           2   8.5908725529612847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2726525673092461     
 Born           1   3.2260590003442918E-002
 Born           2   8.5908725522100627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350045235211370     
 Born           1   3.3247494841073040E-002
 Born           2   9.3254952766697215E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   845.82911368175053     
 Born           1   2.7489169028127355E-002
 Born           2   5.3061490174938676E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.297050024527779     
 Born           1   3.3247494841064623E-002
 Born           2   9.3254952776710554E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6328535646305968     
 Born           1   3.2260590003431039E-002
 Born           2   8.5908725535715374E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2726525673093310     
 Born           1   3.2260590003438165E-002
 Born           2   8.5908725529351771E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2678580836542590     
 Born           1   3.2260590003440927E-002
 Born           2   8.5908725531929557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6350045235211486     
 Born           1   3.3247494841071673E-002
 Born           2   9.3254952780932206E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5827063704091122     
 Born           1   3.2260590003446506E-002
 Born           2   8.5908725516697221E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2678580836540077     
 Born           1   3.2260590003424051E-002
 Born           2   8.5908725533983266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5823834122059477     
 Born           1   3.3247494841069890E-002
 Born           2   9.3254952770257735E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6328535646305933     
 Born           1   3.2260590003427340E-002
 Born           2   8.5908725530657937E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2678580836543212     
 Born           1   3.2260590003436528E-002
 Born           2   8.5908725529612847E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2726525673092461     
 Born           1   3.2260590003442918E-002
 Born           2   8.5908725522100627E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6350045235211370     
 Born           1   3.3247494841073040E-002
 Born           2   9.3254952766697215E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   67.084341499653263     
 Born           1   2.6924333998801488E-002
 Born           2   5.2664714316070096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.226921062839214     
 Born           1   3.2833988567895267E-002
 Born           2   9.4071506878735898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331924256345998     
 Born           1   3.1828652385563629E-002
 Born           2   8.6513778885110492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2743676606573904     
 Born           1   3.1828652385563240E-002
 Born           2   8.6513778878370901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2685628834223150     
 Born           1   3.1828652385561949E-002
 Born           2   8.6513778889625828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6353704631138357     
 Born           1   3.2833988567883957E-002
 Born           2   9.4071506876363976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5845125360667067     
 Born           1   3.1828652385565759E-002
 Born           2   8.6513778892593425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2685628834220646     
 Born           1   3.1828652385556946E-002
 Born           2   8.6513778886204140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5841883960375931     
 Born           1   3.2833988567882416E-002
 Born           2   9.4071506875161514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331924256345962     
 Born           1   3.1828652385563726E-002
 Born           2   8.6513778884751214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2685628834223746     
 Born           1   3.1828652385561824E-002
 Born           2   8.6513778875254294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2743676606573042     
 Born           1   3.1828652385565634E-002
 Born           2   8.6513778887091898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6353704631138206     
 Born           1   3.2833988567891534E-002
 Born           2   9.4071506872642126E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   815.20501880413281     
 Born           1   2.6924333998801488E-002
 Born           2   5.2664714316070096E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.226921062839214     
 Born           1   3.2833988567895267E-002
 Born           2   9.4071506878735898E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6331924256345998     
 Born           1   3.1828652385563629E-002
 Born           2   8.6513778885110492E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2743676606573904     
 Born           1   3.1828652385563240E-002
 Born           2   8.6513778878370901E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2685628834223150     
 Born           1   3.1828652385561949E-002
 Born           2   8.6513778889625828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6353704631138357     
 Born           1   3.2833988567883957E-002
 Born           2   9.4071506876363976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5845125360667067     
 Born           1   3.1828652385565759E-002
 Born           2   8.6513778892593425E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2685628834220646     
 Born           1   3.1828652385556946E-002
 Born           2   8.6513778886204140E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5841883960375931     
 Born           1   3.2833988567882416E-002
 Born           2   9.4071506875161514E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6331924256345962     
 Born           1   3.1828652385563726E-002
 Born           2   8.6513778884751214E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2685628834223746     
 Born           1   3.1828652385561824E-002
 Born           2   8.6513778875254294E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2743676606573042     
 Born           1   3.1828652385565634E-002
 Born           2   8.6513778887091898E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6353704631138206     
 Born           1   3.2833988567891534E-002
 Born           2   9.4071506872642126E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.526604820800472     
 Born           1   2.6086036374493964E-002
 Born           2   5.1679139109158232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.876345857418102     
 Born           1   3.2087967995886542E-002
 Born           2   9.3856680888659952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6052330534452794     
 Born           1   3.1076673976668266E-002
 Born           2   8.6173664660532684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2515887857228933     
 Born           1   3.1076673976666684E-002
 Born           2   8.6173664661206718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2126470177608901     
 Born           1   3.1076673976668526E-002
 Born           2   8.6173664661997170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6074139705066370     
 Born           1   3.2087967995891892E-002
 Born           2   9.3856680888674697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5370016776536302     
 Born           1   3.1076673976669706E-002
 Born           2   8.6173664663096252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2126470177606405     
 Born           1   3.1076673976676874E-002
 Born           2   8.6173664652441676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5366798756157225     
 Born           1   3.2087967995891836E-002
 Born           2   9.3856680893284305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6052330534452790     
 Born           1   3.1076673976671201E-002
 Born           2   8.6173664656152222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2126470177609576     
 Born           1   3.1076673976671389E-002
 Born           2   8.6173664662241535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2515887857228036     
 Born           1   3.1076673976664929E-002
 Born           2   8.6173664661775518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6074139705066210     
 Born           1   3.2087967995883995E-002
 Born           2   9.3856680895394948E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   778.67283655830067     
 Born           1   2.6086036374493964E-002
 Born           2   5.1679139109158232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.876345857418102     
 Born           1   3.2087967995886542E-002
 Born           2   9.3856680888659952E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6052330534452794     
 Born           1   3.1076673976668266E-002
 Born           2   8.6173664660532684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2515887857228933     
 Born           1   3.1076673976666684E-002
 Born           2   8.6173664661206718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2126470177608901     
 Born           1   3.1076673976668526E-002
 Born           2   8.6173664661997170E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6074139705066370     
 Born           1   3.2087967995891892E-002
 Born           2   9.3856680888674697E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5370016776536302     
 Born           1   3.1076673976669706E-002
 Born           2   8.6173664663096252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2126470177606405     
 Born           1   3.1076673976676874E-002
 Born           2   8.6173664652441676E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5366798756157225     
 Born           1   3.2087967995891836E-002
 Born           2   9.3856680893284305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6052330534452790     
 Born           1   3.1076673976671201E-002
 Born           2   8.6173664656152222E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2126470177609576     
 Born           1   3.1076673976671389E-002
 Born           2   8.6173664662241535E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2515887857228036     
 Born           1   3.1076673976664929E-002
 Born           2   8.6173664661775518E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6074139705066210     
 Born           1   3.2087967995883995E-002
 Born           2   9.3856680895394948E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.718071959345778     
 Born           1   2.5024412766102511E-002
 Born           2   5.0167070382242287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.190371202610841     
 Born           1   3.1047084340920812E-002
 Born           2   9.2616122649184207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5503037391570356     
 Born           1   3.0042697807361112E-002
 Born           2   8.4901149206548232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2053919933333357     
 Born           1   3.0042697807363419E-002
 Born           2   8.4901149196520053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027667716852125     
 Born           1   3.0042697807365046E-002
 Born           2   8.4901149207879632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5524630395739427     
 Born           1   3.1047084340906243E-002
 Born           2   9.2616122657892370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4424265387402722     
 Born           1   3.0042697807357004E-002
 Born           2   8.4901149189859691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027667716849656     
 Born           1   3.0042697807374584E-002
 Born           2   8.4901149200017676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4421104894859997     
 Born           1   3.1047084340918542E-002
 Born           2   9.2616122649432720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5503037391570356     
 Born           1   3.0042697807368613E-002
 Born           2   8.4901149202245223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027667716852827     
 Born           1   3.0042697807359946E-002
 Born           2   8.4901149200433644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2053919933332460     
 Born           1   3.0042697807362771E-002
 Born           2   8.4901149203915599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5524630395739285     
 Born           1   3.1047084340914358E-002
 Born           2   9.2616122655449730E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   738.20046507133850     
 Born           1   2.5024412766102511E-002
 Born           2   5.0167070382242287E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.190371202610841     
 Born           1   3.1047084340920812E-002
 Born           2   9.2616122649184207E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5503037391570356     
 Born           1   3.0042697807361112E-002
 Born           2   8.4901149206548232E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2053919933333357     
 Born           1   3.0042697807363419E-002
 Born           2   8.4901149196520053E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1027667716852125     
 Born           1   3.0042697807365046E-002
 Born           2   8.4901149207879632E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5524630395739427     
 Born           1   3.1047084340906243E-002
 Born           2   9.2616122657892370E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4424265387402722     
 Born           1   3.0042697807357004E-002
 Born           2   8.4901149189859691E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1027667716849656     
 Born           1   3.0042697807374584E-002
 Born           2   8.4901149200017676E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4421104894859997     
 Born           1   3.1047084340918542E-002
 Born           2   9.2616122649432720E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5503037391570356     
 Born           1   3.0042697807368613E-002
 Born           2   8.4901149202245223E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1027667716852827     
 Born           1   3.0042697807359946E-002
 Born           2   8.4901149200433644E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2053919933332460     
 Born           1   3.0042697807362771E-002
 Born           2   8.4901149203915599E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5524630395739285     
 Born           1   3.1047084340914358E-002
 Born           2   9.2616122655449730E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.735968938512215     
 Born           1   2.3840796803700874E-002
 Born           2   4.8304387430598566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.191637164088542     
 Born           1   2.9814764648967571E-002
 Born           2   9.0567575038386335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4754569642715172     
 Born           1   2.8827985197474808E-002
 Born           2   8.2902690444379025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1418130549807235     
 Born           1   2.8827985197487482E-002
 Born           2   8.2902690435251235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9530318249340679     
 Born           1   2.8827985197474492E-002
 Born           2   8.2902690446326686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4775748685078178     
 Born           1   2.9814764648967772E-002
 Born           2   9.0567575037745775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3130195476982562     
 Born           1   2.8827985197481847E-002
 Born           2   8.2902690445466019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9530318249338237     
 Born           1   2.8827985197476421E-002
 Born           2   8.2902690445366042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3127118445075707     
 Born           1   2.9814764648976623E-002
 Born           2   9.0567575031570214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4754569642715167     
 Born           1   2.8827985197478489E-002
 Born           2   8.2902690444750662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9530318249341336     
 Born           1   2.8827985197477219E-002
 Born           2   8.2902690444188368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1418130549806329     
 Born           1   2.8827985197486014E-002
 Born           2   8.2902690441633229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4775748685078018     
 Born           1   2.9814764648973813E-002
 Born           2   9.0567575037488440E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   696.89812233454882     
 Born           1   2.3840796803700874E-002
 Born           2   4.8304387430598566E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.191637164088542     
 Born           1   2.9814764648967571E-002
 Born           2   9.0567575038386335E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4754569642715172     
 Born           1   2.8827985197474808E-002
 Born           2   8.2902690444379025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1418130549807235     
 Born           1   2.8827985197487482E-002
 Born           2   8.2902690435251235E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9530318249340679     
 Born           1   2.8827985197474492E-002
 Born           2   8.2902690446326686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4775748685078178     
 Born           1   2.9814764648967772E-002
 Born           2   9.0567575037745775E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3130195476982562     
 Born           1   2.8827985197481847E-002
 Born           2   8.2902690445466019E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9530318249338237     
 Born           1   2.8827985197476421E-002
 Born           2   8.2902690445366042E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3127118445075707     
 Born           1   2.9814764648976623E-002
 Born           2   9.0567575031570214E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4754569642715167     
 Born           1   2.8827985197478489E-002
 Born           2   8.2902690444750662E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9530318249341336     
 Born           1   2.8827985197477219E-002
 Born           2   8.2902690444188368E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1418130549806329     
 Born           1   2.8827985197486014E-002
 Born           2   8.2902690441633229E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4775748685078018     
 Born           1   2.9814764648973813E-002
 Born           2   9.0567575037488440E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   58.238902846489935     
 Born           1   2.2657685296294555E-002
 Born           2   4.6326681726667600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.964023821712557     
 Born           1   2.8530601183211771E-002
 Born           2   8.8073465710383067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3913668298852491     
 Born           1   2.7568083880630999E-002
 Born           2   8.0515106161434445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0700435936393449     
 Born           1   2.7568083880637941E-002
 Born           2   8.0515106158217468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7847986194619772     
 Born           1   2.7568083880631450E-002
 Born           2   8.0515106161955011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3934317981305737     
 Born           1   2.8530601183190025E-002
 Born           2   8.8073465727941084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1673422750497897     
 Born           1   2.7568083880637195E-002
 Born           2   8.0515106160389437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7847986194617382     
 Born           1   2.7568083880635089E-002
 Born           2   8.0515106156394734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1670442215356172     
 Born           1   2.8530601183194209E-002
 Born           2   8.8073465729014621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3913668298852495     
 Born           1   2.7568083880632890E-002
 Born           2   8.0515106156458038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7847986194620429     
 Born           1   2.7568083880632543E-002
 Born           2   8.0515106156091740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0700435936392521     
 Born           1   2.7568083880636338E-002
 Born           2   8.0515106152721417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3934317981305604     
 Born           1   2.8530601183198157E-002
 Born           2   8.8073465717254985E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   658.10114628473139     
 Born           1   2.2657685296294555E-002
 Born           2   4.6326681726667600E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.964023821712557     
 Born           1   2.8530601183211771E-002
 Born           2   8.8073465710383067E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3913668298852491     
 Born           1   2.7568083880630999E-002
 Born           2   8.0515106161434445E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0700435936393449     
 Born           1   2.7568083880637941E-002
 Born           2   8.0515106158217468E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7847986194619772     
 Born           1   2.7568083880631450E-002
 Born           2   8.0515106161955011E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3934317981305737     
 Born           1   2.8530601183190025E-002
 Born           2   8.8073465727941084E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1673422750497897     
 Born           1   2.7568083880637195E-002
 Born           2   8.0515106160389437E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7847986194617382     
 Born           1   2.7568083880635089E-002
 Born           2   8.0515106156394734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1670442215356172     
 Born           1   2.8530601183194209E-002
 Born           2   8.8073465729014621E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3913668298852495     
 Born           1   2.7568083880632890E-002
 Born           2   8.0515106156458038E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7847986194620429     
 Born           1   2.7568083880632543E-002
 Born           2   8.0515106156091740E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0700435936392521     
 Born           1   2.7568083880636338E-002
 Born           2   8.0515106152721417E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3934317981305604     
 Born           1   2.8530601183198157E-002
 Born           2   8.8073465717254985E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   50.151160721182748     
 Born           1   2.1586654741168356E-002
 Born           2   4.4463914015522934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.621159426694692     
 Born           1   2.7332388714161649E-002
 Born           2   8.5531663961683219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3092520469409243     
 Born           1   2.6396109199356581E-002
 Born           2   7.8104991384083004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9997733175799348     
 Born           1   2.6396109199358295E-002
 Born           2   7.8104991382251814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6205138065013447     
 Born           1   2.6396109199355759E-002
 Born           2   7.8104991384889922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3112617687079946     
 Born           1   2.7332388714168435E-002
 Born           2   8.5531663961167654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0249279253784538     
 Born           1   2.6396109199362874E-002
 Born           2   7.8104991385745398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6205138065011147     
 Born           1   2.6396109199352657E-002
 Born           2   7.8104991390665548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0246394456786394     
 Born           1   2.7332388714159633E-002
 Born           2   8.5531663965111385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3092520469409257     
 Born           1   2.6396109199360866E-002
 Born           2   7.8104991387517581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6205138065014131     
 Born           1   2.6396109199353961E-002
 Born           2   7.8104991392627588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9997733175798482     
 Born           1   2.6396109199364619E-002
 Born           2   7.8104991388687028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3112617687079799     
 Born           1   2.7332388714160438E-002
 Born           2   8.5531663961269515E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   624.53904927714996     
 Born           1   2.1586654741168356E-002
 Born           2   4.4463914015522934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.621159426694692     
 Born           1   2.7332388714161649E-002
 Born           2   8.5531663961683219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3092520469409243     
 Born           1   2.6396109199356581E-002
 Born           2   7.8104991384083004E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9997733175799348     
 Born           1   2.6396109199358295E-002
 Born           2   7.8104991382251814E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6205138065013447     
 Born           1   2.6396109199355759E-002
 Born           2   7.8104991384889922E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3112617687079946     
 Born           1   2.7332388714168435E-002
 Born           2   8.5531663961167654E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0249279253784538     
 Born           1   2.6396109199362874E-002
 Born           2   7.8104991385745398E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6205138065011147     
 Born           1   2.6396109199352657E-002
 Born           2   7.8104991390665548E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0246394456786394     
 Born           1   2.7332388714159633E-002
 Born           2   8.5531663965111385E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3092520469409257     
 Born           1   2.6396109199360866E-002
 Born           2   7.8104991387517581E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6205138065014131     
 Born           1   2.6396109199353961E-002
 Born           2   7.8104991392627588E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9997733175798482     
 Born           1   2.6396109199364619E-002
 Born           2   7.8104991388687028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3112617687079799     
 Born           1   2.7332388714160438E-002
 Born           2   8.5531663961269515E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   41.323834697418611     
 Born           1   2.0710228513635322E-002
 Born           2   4.2897885252589745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.267219764581878     
 Born           1   2.6330087180986221E-002
 Born           2   8.3286912798261864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2385353427161854     
 Born           1   2.5417791418645613E-002
 Born           2   7.5988125263628685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9391590305710382     
 Born           1   2.5417791418644448E-002
 Born           2   7.5988125263072963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4790309499032626     
 Born           1   2.5417791418642810E-002
 Born           2   7.5988125260667430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2404956167990258     
 Born           1   2.6330087180983355E-002
 Born           2   8.3286912799056801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9021981604577585     
 Born           1   2.5417791418650394E-002
 Born           2   7.5988125257538559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4790309499030405     
 Born           1   2.5417791418648542E-002
 Born           2   7.5988125260964692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9019180049699616     
 Born           1   2.6330087180990690E-002
 Born           2   8.3286912795480303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2385353427161849     
 Born           1   2.5417791418641037E-002
 Born           2   7.5988125266755795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4790309499033283     
 Born           1   2.5417791418652011E-002
 Born           2   7.5988125259261600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9391590305709472     
 Born           1   2.5417791418642630E-002
 Born           2   7.5988125260874079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2404956167990142     
 Born           1   2.6330087180988379E-002
 Born           2   8.3286912792492838E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   597.97958776342352     
 Born           1   2.0710228513635322E-002
 Born           2   4.2897885252589745E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.267219764581878     
 Born           1   2.6330087180986221E-002
 Born           2   8.3286912798261864E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2385353427161854     
 Born           1   2.5417791418645613E-002
 Born           2   7.5988125263628685E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9391590305710382     
 Born           1   2.5417791418644448E-002
 Born           2   7.5988125263072963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4790309499032626     
 Born           1   2.5417791418642810E-002
 Born           2   7.5988125260667430E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2404956167990258     
 Born           1   2.6330087180983355E-002
 Born           2   8.3286912799056801E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9021981604577585     
 Born           1   2.5417791418650394E-002
 Born           2   7.5988125257538559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4790309499030405     
 Born           1   2.5417791418648542E-002
 Born           2   7.5988125260964692E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9019180049699616     
 Born           1   2.6330087180990690E-002
 Born           2   8.3286912795480303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2385353427161849     
 Born           1   2.5417791418641037E-002
 Born           2   7.5988125266755795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4790309499033283     
 Born           1   2.5417791418652011E-002
 Born           2   7.5988125259261600E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9391590305709472     
 Born           1   2.5417791418642630E-002
 Born           2   7.5988125260874079E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2404956167990142     
 Born           1   2.6330087180988379E-002
 Born           2   8.3286912792492838E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   32.345193122111823     
 Born           1   2.0079799683734616E-002
 Born           2   4.1750837160029441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.979258802202184     
 Born           1   2.5598000799627506E-002
 Born           2   8.1591037847714897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1859148731578251     
 Born           1   2.4704213874687912E-002
 Born           2   7.4394026001616082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8940108571761249     
 Born           1   2.4704213874683429E-002
 Born           2   7.4394026006309986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3737523570929300     
 Born           1   2.4704213874685108E-002
 Born           2   7.4394026002742473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1878374938733995     
 Born           1   2.5598000799628314E-002
 Born           2   8.1591037848771262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8108363837978554     
 Born           1   2.4704213874680230E-002
 Born           2   7.4394026007317576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3737523570927062     
 Born           1   2.4704213874690299E-002
 Born           2   7.4394026000109583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8105624588026892     
 Born           1   2.5598000799626694E-002
 Born           2   8.1591037849204008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1859148731578260     
 Born           1   2.4704213874688904E-002
 Born           2   7.4394026002490356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3737523570929939     
 Born           1   2.4704213874688394E-002
 Born           2   7.4394026000100029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8940108571760363     
 Born           1   2.4704213874684848E-002
 Born           2   7.4394026009736946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1878374938733796     
 Born           1   2.5598000799628366E-002
 Born           2   8.1591037847095167E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.32396220734779     
 Born           1   2.0079799683734616E-002
 Born           2   4.1750837160029441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.979258802202184     
 Born           1   2.5598000799627506E-002
 Born           2   8.1591037847714897E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1859148731578251     
 Born           1   2.4704213874687912E-002
 Born           2   7.4394026001616082E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8940108571761249     
 Born           1   2.4704213874683429E-002
 Born           2   7.4394026006309986E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3737523570929300     
 Born           1   2.4704213874685108E-002
 Born           2   7.4394026002742473E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1878374938733995     
 Born           1   2.5598000799628314E-002
 Born           2   8.1591037848771262E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8108363837978554     
 Born           1   2.4704213874680230E-002
 Born           2   7.4394026007317576E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3737523570927062     
 Born           1   2.4704213874690299E-002
 Born           2   7.4394026000109583E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8105624588026892     
 Born           1   2.5598000799626694E-002
 Born           2   8.1591037849204008E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1859148731578260     
 Born           1   2.4704213874688904E-002
 Born           2   7.4394026002490356E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3737523570929939     
 Born           1   2.4704213874688394E-002
 Born           2   7.4394026000100029E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8940108571760363     
 Born           1   2.4704213874684848E-002
 Born           2   7.4394026009736946E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1878374938733796     
 Born           1   2.5598000799628366E-002
 Born           2   8.1591037847095167E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.519487168298735     
 Born           1   1.9722536081137252E-002
 Born           2   4.1093642850761787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.805256206119864     
 Born           1   2.5179197823785669E-002
 Born           2   8.0601863164651852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1554834970252821     
 Born           1   2.4296341019763541E-002
 Born           2   7.3465885932089695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8678860200067233     
 Born           1   2.4296341019763804E-002
 Born           2   7.3465885932049187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3128675451028196     
 Born           1   2.4296341019765445E-002
 Born           2   7.3465885928598943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1573840581989225     
 Born           1   2.5179197823789686E-002
 Born           2   8.0601863161648422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7579875831853440     
 Born           1   2.4296341019763971E-002
 Born           2   7.3465885935453324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3128675451025966     
 Born           1   2.4296341019767215E-002
 Born           2   7.3465885932433767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7577172734289013     
 Born           1   2.5179197823784440E-002
 Born           2   8.0601863162115117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1554834970252776     
 Born           1   2.4296341019766247E-002
 Born           2   7.3465885933596994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3128675451028773     
 Born           1   2.4296341019766556E-002
 Born           2   7.3465885932384368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8678860200066314     
 Born           1   2.4296341019761799E-002
 Born           2   7.3465885934323517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1573840581989052     
 Born           1   2.5179197823787542E-002
 Born           2   8.0601863160309459E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   568.90889110404464     
 Born           1   1.9722536081137252E-002
 Born           2   4.1093642850761787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.805256206119864     
 Born           1   2.5179197823785669E-002
 Born           2   8.0601863164651852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1554834970252821     
 Born           1   2.4296341019763541E-002
 Born           2   7.3465885932089695E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8678860200067233     
 Born           1   2.4296341019763804E-002
 Born           2   7.3465885932049187E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3128675451028196     
 Born           1   2.4296341019765445E-002
 Born           2   7.3465885928598943E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1573840581989225     
 Born           1   2.5179197823789686E-002
 Born           2   8.0601863161648422E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7579875831853440     
 Born           1   2.4296341019763971E-002
 Born           2   7.3465885935453324E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3128675451025966     
 Born           1   2.4296341019767215E-002
 Born           2   7.3465885932433767E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7577172734289013     
 Born           1   2.5179197823784440E-002
 Born           2   8.0601863162115117E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1554834970252776     
 Born           1   2.4296341019766247E-002
 Born           2   7.3465885933596994E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3128675451028773     
 Born           1   2.4296341019766556E-002
 Born           2   7.3465885932384368E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8678860200066314     
 Born           1   2.4296341019761799E-002
 Born           2   7.3465885934323517E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1573840581989052     
 Born           1   2.5179197823787542E-002
 Born           2   8.0601863160309459E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.523198593154156     
 Born           1   1.8360339263251053E-002
 Born           2   3.8542802482138830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.080562679801893     
 Born           1   2.3557416138077662E-002
 Born           2   7.6655503402177938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0356214540220621     
 Born           1   2.2719030342836719E-002
 Born           2   6.9772875582854615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7648977513140680     
 Born           1   2.2719030342840132E-002
 Born           2   6.9772875578553057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0730548698628883     
 Born           1   2.2719030342839661E-002
 Born           2   6.9772875580423061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0374334266557521     
 Born           1   2.3557416138078154E-002
 Born           2   7.6655503401502439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5497531132083142     
 Born           1   2.2719030342837860E-002
 Born           2   6.9772875582418969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0730548698626770     
 Born           1   2.2719030342839674E-002
 Born           2   6.9772875580106989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5494971150728696     
 Born           1   2.3557416138089583E-002
 Born           2   7.6655503392094722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0356214540220616     
 Born           1   2.2719030342839661E-002
 Born           2   6.9772875581764030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0730548698629567     
 Born           1   2.2719030342839067E-002
 Born           2   6.9772875578834665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7648977513139876     
 Born           1   2.2719030342838294E-002
 Born           2   6.9772875581120637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0374334266557423     
 Born           1   2.3557416138088098E-002
 Born           2   7.6655503391399830E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   530.18955218881365     
 Born           1   1.8360339263251053E-002
 Born           2   3.8542802482138830E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.080562679801893     
 Born           1   2.3557416138077662E-002
 Born           2   7.6655503402177938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0356214540220621     
 Born           1   2.2719030342836719E-002
 Born           2   6.9772875582854615E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7648977513140680     
 Born           1   2.2719030342840132E-002
 Born           2   6.9772875578553057E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0730548698628883     
 Born           1   2.2719030342839661E-002
 Born           2   6.9772875580423061E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0374334266557521     
 Born           1   2.3557416138078154E-002
 Born           2   7.6655503401502439E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5497531132083142     
 Born           1   2.2719030342837860E-002
 Born           2   6.9772875582418969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0730548698626770     
 Born           1   2.2719030342839674E-002
 Born           2   6.9772875580106989E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5494971150728696     
 Born           1   2.3557416138089583E-002
 Born           2   7.6655503392094722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0356214540220616     
 Born           1   2.2719030342839661E-002
 Born           2   6.9772875581764030E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0730548698629567     
 Born           1   2.2719030342839067E-002
 Born           2   6.9772875578834665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7648977513139876     
 Born           1   2.2719030342838294E-002
 Born           2   6.9772875581120637E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0374334266557423     
 Born           1   2.3557416138088098E-002
 Born           2   7.6655503391399830E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.35598413530323     
 Born           1   1.4134508600936384E-002
 Born           2   3.0179198788265454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3996206604725216     
 Born           1   1.8283010746009049E-002
 Born           2   6.2768111214524941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6269443011507010     
 Born           1   1.7610729374281788E-002
 Born           2   5.6859777512307520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4129813429751164     
 Born           1   1.7610729374282298E-002
 Born           2   5.6859777512727391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2553836379919132     
 Born           1   1.7610729374281424E-002
 Born           2   5.6859777515705450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6284393499812753     
 Born           1   1.8283010746009947E-002
 Born           2   6.2768111214340179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8391087500308547     
 Born           1   1.7610729374281531E-002
 Born           2   5.6859777511431837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2553836379917436     
 Born           1   1.7610729374283828E-002
 Born           2   5.6859777508132454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8389021766488751     
 Born           1   1.8283010746010703E-002
 Born           2   6.2768111216882078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6269443011507050     
 Born           1   1.7610729374282614E-002
 Born           2   5.6859777512675498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2553836379919638     
 Born           1   1.7610729374280737E-002
 Born           2   5.6859777512147776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4129813429750400     
 Born           1   1.7610729374280796E-002
 Born           2   5.6859777513823790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6284393499812653     
 Born           1   1.8283010746010697E-002
 Born           2   6.2768111218392778E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.85109816611606     
 Born           1   1.4134508600936384E-002
 Born           2   3.0179198788265454E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3996206604725216     
 Born           1   1.8283010746009049E-002
 Born           2   6.2768111214524941E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6269443011507010     
 Born           1   1.7610729374281788E-002
 Born           2   5.6859777512307520E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4129813429751164     
 Born           1   1.7610729374282298E-002
 Born           2   5.6859777512727391E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2553836379919132     
 Born           1   1.7610729374281424E-002
 Born           2   5.6859777515705450E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6284393499812753     
 Born           1   1.8283010746009947E-002
 Born           2   6.2768111214340179E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8391087500308547     
 Born           1   1.7610729374281531E-002
 Born           2   5.6859777511431837E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2553836379917436     
 Born           1   1.7610729374283828E-002
 Born           2   5.6859777508132454E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8389021766488751     
 Born           1   1.8283010746010703E-002
 Born           2   6.2768111216882078E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6269443011507050     
 Born           1   1.7610729374282614E-002
 Born           2   5.6859777512675498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2553836379919638     
 Born           1   1.7610729374280737E-002
 Born           2   5.6859777512147776E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4129813429750400     
 Born           1   1.7610729374280796E-002
 Born           2   5.6859777513823790E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6284393499812653     
 Born           1   1.8283010746010697E-002
 Born           2   6.2768111218392778E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.147591337047302     
 Born           1   1.0780796560516576E-002
 Born           2   2.2899966713577070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9770257591297318     
 Born           1   1.3788716362818575E-002
 Born           2   4.9719210152181081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2554688017702551     
 Born           1   1.3288053933386140E-002
 Born           2   4.4803176235288703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0923100319408456     
 Born           1   1.3288053933383925E-002
 Born           2   4.4803176233037303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5121291531030878     
 Born           1   1.3288053933386119E-002
 Born           2   4.4803176232315787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2566603671369272     
 Born           1   1.3788716362821167E-002
 Born           2   4.9719210150879049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1924842827735542     
 Born           1   1.3288053933387363E-002
 Born           2   4.4803176231987782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5121291531029457     
 Born           1   1.3288053933388026E-002
 Born           2   4.4803176230640227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1923232807889597     
 Born           1   1.3788716362822659E-002
 Born           2   4.9719210150577173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2554688017702580     
 Born           1   1.3288053933388453E-002
 Born           2   4.4803176232774309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5121291531031349     
 Born           1   1.3288053933385993E-002
 Born           2   4.4803176233092760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0923100319407846     
 Born           1   1.3288053933384267E-002
 Born           2   4.4803176235792349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2566603671369208     
 Born           1   1.3788716362822724E-002
 Born           2   4.9719210152364507E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.31213105931784     
 Born           1   1.0780796560516576E-002
 Born           2   2.2899966713577070E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9770257591297318     
 Born           1   1.3788716362818575E-002
 Born           2   4.9719210152181081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2554688017702551     
 Born           1   1.3288053933386140E-002
 Born           2   4.4803176235288703E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0923100319408456     
 Born           1   1.3288053933383925E-002
 Born           2   4.4803176233037303E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5121291531030878     
 Born           1   1.3288053933386119E-002
 Born           2   4.4803176232315787E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2566603671369272     
 Born           1   1.3788716362821167E-002
 Born           2   4.9719210150879049E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1924842827735542     
 Born           1   1.3288053933387363E-002
 Born           2   4.4803176231987782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5121291531029457     
 Born           1   1.3288053933388026E-002
 Born           2   4.4803176230640227E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1923232807889597     
 Born           1   1.3788716362822659E-002
 Born           2   4.9719210150577173E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2554688017702580     
 Born           1   1.3288053933388453E-002
 Born           2   4.4803176232774309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5121291531031349     
 Born           1   1.3288053933385993E-002
 Born           2   4.4803176233092760E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0923100319407846     
 Born           1   1.3288053933384267E-002
 Born           2   4.4803176235792349E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2566603671369208     
 Born           1   1.3788716362822724E-002
 Born           2   4.9719210152364507E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.411600614329579     
 Born           1   9.9355798484941343E-003
 Born           2   2.1683943048697098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1656591549949935     
 Born           1   1.2862503220489927E-002
 Born           2   4.8508508604653683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2065106138638582     
 Born           1   1.2369024578362283E-002
 Born           2   4.3594306817420872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0509688009518430     
 Born           1   1.2369024578358792E-002
 Born           2   4.3594306817807526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4141924558017651     
 Born           1   1.2369024578359753E-002
 Born           2   4.3594306818494883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2076818575713084     
 Born           1   1.2862503220484232E-002
 Born           2   4.8508508607364284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1080031143584308     
 Born           1   1.2369024578359700E-002
 Born           2   4.3594306822482517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4141924558016323     
 Born           1   1.2369024578357148E-002
 Born           2   4.3594306818429512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1078473335340444     
 Born           1   1.2862503220485108E-002
 Born           2   4.8508508609842451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2065106138638566     
 Born           1   1.2369024578358532E-002
 Born           2   4.3594306821698998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4141924558018073     
 Born           1   1.2369024578359757E-002
 Born           2   4.3594306820598282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.0509688009517746     
 Born           1   1.2369024578359138E-002
 Born           2   4.3594306820977326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2076818575712995     
 Born           1   1.2862503220486512E-002
 Born           2   4.8508508606508801E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.47646039740727     
 Born           1   9.9355798484941343E-003
 Born           2   2.1683943048697098E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1656591549949935     
 Born           1   1.2862503220489927E-002
 Born           2   4.8508508604653683E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2065106138638582     
 Born           1   1.2369024578362283E-002
 Born           2   4.3594306817420872E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.0509688009518430     
 Born           1   1.2369024578358792E-002
 Born           2   4.3594306817807526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.4141924558017651     
 Born           1   1.2369024578359753E-002
 Born           2   4.3594306818494883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2076818575713084     
 Born           1   1.2862503220484232E-002
 Born           2   4.8508508607364284E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.1080031143584308     
 Born           1   1.2369024578359700E-002
 Born           2   4.3594306822482517E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.4141924558016323     
 Born           1   1.2369024578357148E-002
 Born           2   4.3594306818429512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.1078473335340444     
 Born           1   1.2862503220485108E-002
 Born           2   4.8508508609842451E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2065106138638566     
 Born           1   1.2369024578358532E-002
 Born           2   4.3594306821698998E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.4141924558018073     
 Born           1   1.2369024578359757E-002
 Born           2   4.3594306820598282E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.0509688009517746     
 Born           1   1.2369024578359138E-002
 Born           2   4.3594306820977326E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2076818575712995     
 Born           1   1.2862503220486512E-002
 Born           2   4.8508508606508801E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   39.836283450479179     
 Born           1   9.3961279731905947E-003
 Born           2   2.2167458890867623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6684496137663807     
 Born           1   1.2726592194422705E-002
 Born           2   5.1676930118453399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2633486424832099     
 Born           1   1.2162477872779640E-002
 Born           2   4.6316007694797546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1021847829272429     
 Born           1   1.2162477872782271E-002
 Born           2   4.6316007693872186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5279606333637905     
 Born           1   1.2162477872783234E-002
 Born           2   4.6316007695084365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2646120043117979     
 Born           1   1.2726592194422588E-002
 Born           2   5.1676930117491976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2086774481517670     
 Born           1   1.2162477872781619E-002
 Born           2   4.6316007695896588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5279606333636457     
 Born           1   1.2162477872784386E-002
 Born           2   4.6316007697620395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2085128674333130     
 Born           1   1.2726592194420358E-002
 Born           2   5.1676930120537703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2633486424832161     
 Born           1   1.2162477872781881E-002
 Born           2   4.6316007695762628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5279606333638363     
 Born           1   1.2162477872782291E-002
 Born           2   4.6316007697376274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1021847829271740     
 Born           1   1.2162477872778325E-002
 Born           2   4.6316007693744671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2646120043117786     
 Born           1   1.2726592194422263E-002
 Born           2   5.1676930119267194E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.26433846902381     
 Born           1   9.3961279731905947E-003
 Born           2   2.2167458890867623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6684496137663807     
 Born           1   1.2726592194422705E-002
 Born           2   5.1676930118453399E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2633486424832099     
 Born           1   1.2162477872779640E-002
 Born           2   4.6316007694797546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1021847829272429     
 Born           1   1.2162477872782271E-002
 Born           2   4.6316007693872186E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5279606333637905     
 Born           1   1.2162477872783234E-002
 Born           2   4.6316007695084365E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2646120043117979     
 Born           1   1.2726592194422588E-002
 Born           2   5.1676930117491976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2086774481517670     
 Born           1   1.2162477872781619E-002
 Born           2   4.6316007695896588E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5279606333636457     
 Born           1   1.2162477872784386E-002
 Born           2   4.6316007697620395E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2085128674333130     
 Born           1   1.2726592194420358E-002
 Born           2   5.1676930120537703E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2633486424832161     
 Born           1   1.2162477872781881E-002
 Born           2   4.6316007695762628E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5279606333638363     
 Born           1   1.2162477872782291E-002
 Born           2   4.6316007697376274E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1021847829271740     
 Born           1   1.2162477872778325E-002
 Born           2   4.6316007693744671E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2646120043117786     
 Born           1   1.2726592194422263E-002
 Born           2   5.1676930119267194E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.020377147452017     
 Born           1   8.7508048518060363E-003
 Born           2   2.2711986615202388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.423063001000864     
 Born           1   1.2576290462119102E-002
 Born           2   5.5115783094263381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262491059783601     
 Born           1   1.1928268753554126E-002
 Born           2   4.9278582269732706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1587574185058769     
 Born           1   1.1928268753559351E-002
 Born           2   4.9278582269751239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6538612769271617     
 Born           1   1.1928268753553262E-002
 Born           2   4.9278582271258619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3276121816034061     
 Born           1   1.2576290462116918E-002
 Born           2   5.5115783093048635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3200057438875605     
 Born           1   1.1928268753554060E-002
 Born           2   4.9278582269504637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6538612769270160     
 Born           1   1.1928268753558223E-002
 Born           2   4.9278582269230415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3198315146899158     
 Born           1   1.2576290462120112E-002
 Born           2   5.5115783092002115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262491059783632     
 Born           1   1.1928268753559219E-002
 Born           2   4.9278582267774115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6538612769272198     
 Born           1   1.1928268753558333E-002
 Born           2   4.9278582268840997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1587574185057927     
 Born           1   1.1928268753555146E-002
 Born           2   4.9278582267160470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3276121816033819     
 Born           1   1.2576290462120431E-002
 Born           2   5.5115783092905547E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.24649802469457     
 Born           1   8.7508048518060363E-003
 Born           2   2.2711986615202388E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.423063001000864     
 Born           1   1.2576290462119102E-002
 Born           2   5.5115783094263381E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3262491059783601     
 Born           1   1.1928268753554126E-002
 Born           2   4.9278582269732706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1587574185058769     
 Born           1   1.1928268753559351E-002
 Born           2   4.9278582269751239E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6538612769271617     
 Born           1   1.1928268753553262E-002
 Born           2   4.9278582271258619E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3276121816034061     
 Born           1   1.2576290462116918E-002
 Born           2   5.5115783093048635E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3200057438875605     
 Born           1   1.1928268753554060E-002
 Born           2   4.9278582269504637E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6538612769270160     
 Born           1   1.1928268753558223E-002
 Born           2   4.9278582269230415E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3198315146899158     
 Born           1   1.2576290462120112E-002
 Born           2   5.5115783092002115E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3262491059783632     
 Born           1   1.1928268753559219E-002
 Born           2   4.9278582267774115E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6538612769272198     
 Born           1   1.1928268753558333E-002
 Born           2   4.9278582268840997E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1587574185057927     
 Born           1   1.1928268753555146E-002
 Born           2   4.9278582267160470E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3276121816033819     
 Born           1   1.2576290462120431E-002
 Born           2   5.5115783092905547E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   50.919367429339815     
 Born           1   8.0068246621239226E-003
 Born           2   2.3291680736727253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.371768914600127     
 Born           1   1.2418400004369667E-002
 Born           2   5.8661135983847337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3922435888616835     
 Born           1   1.1675453639122370E-002
 Born           2   5.2340725186704358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2180101594701129     
 Born           1   1.1675453639121269E-002
 Born           2   5.2340725185508151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7859526985335310     
 Born           1   1.1675453639122533E-002
 Born           2   5.2340725184728704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3937091171683325     
 Born           1   1.2418400004365789E-002
 Born           2   5.8661135990080246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4367286995233699     
 Born           1   1.1675453639123671E-002
 Born           2   5.2340725181811773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7859526985333596     
 Born           1   1.1675453639123218E-002
 Born           2   5.2340725184307031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4365444343940137     
 Born           1   1.2418400004362676E-002
 Born           2   5.8661135995719859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3922435888616742     
 Born           1   1.1675453639124193E-002
 Born           2   5.2340725183958934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7859526985335790     
 Born           1   1.1675453639123498E-002
 Born           2   5.2340725182451439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2180101594700088     
 Born           1   1.1675453639121699E-002
 Born           2   5.2340725186791284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3937091171683142     
 Born           1   1.2418400004363860E-002
 Born           2   5.8661135990180847E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   254.84554900978475     
 Born           1   8.0068246621239226E-003
 Born           2   2.3291680736727253E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.371768914600127     
 Born           1   1.2418400004369667E-002
 Born           2   5.8661135983847337E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3922435888616835     
 Born           1   1.1675453639122370E-002
 Born           2   5.2340725186704358E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2180101594701129     
 Born           1   1.1675453639121269E-002
 Born           2   5.2340725185508151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7859526985335310     
 Born           1   1.1675453639122533E-002
 Born           2   5.2340725184728704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3937091171683325     
 Born           1   1.2418400004365789E-002
 Born           2   5.8661135990080246E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4367286995233699     
 Born           1   1.1675453639123671E-002
 Born           2   5.2340725181811773E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7859526985333596     
 Born           1   1.1675453639123218E-002
 Born           2   5.2340725184307031E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4365444343940137     
 Born           1   1.2418400004362676E-002
 Born           2   5.8661135995719859E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3922435888616742     
 Born           1   1.1675453639124193E-002
 Born           2   5.2340725183958934E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7859526985335790     
 Born           1   1.1675453639123498E-002
 Born           2   5.2340725182451439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2180101594700088     
 Born           1   1.1675453639121699E-002
 Born           2   5.2340725186791284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3937091171683142     
 Born           1   1.2418400004363860E-002
 Born           2   5.8661135990180847E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   57.203323022478131     
 Born           1   7.2123089583810644E-003
 Born           2   2.3853890214485020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.357978810081603     
 Born           1   1.2267718634382734E-002
 Born           2   6.2010937222050033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4555517787831758     
 Born           1   1.1426743533841927E-002
 Born           2   5.5240212555841851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2747637993167678     
 Born           1   1.1426743533847518E-002
 Born           2   5.5240212561296472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9126655151701426     
 Born           1   1.1426743533841748E-002
 Born           2   5.5240212554209171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4571137407203749     
 Born           1   1.2267718634383961E-002
 Born           2   6.2010937218086827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5486311121872127     
 Born           1   1.1426743533844163E-002
 Born           2   5.5240212556278296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9126655151699801     
 Born           1   1.1426743533849584E-002
 Born           2   5.5240212556478393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5484372938547519     
 Born           1   1.2267718634385874E-002
 Born           2   6.2010937216624252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4555517787831915     
 Born           1   1.1426743533845787E-002
 Born           2   5.5240212556344358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9126655151702230     
 Born           1   1.1426743533850559E-002
 Born           2   5.5240212555101395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2747637993166681     
 Born           1   1.1426743533845674E-002
 Born           2   5.5240212557463153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4571137407203718     
 Born           1   1.2267718634384518E-002
 Born           2   6.2010937216855241E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   258.39127380863908     
 Born           1   7.2123089583810644E-003
 Born           2   2.3853890214485020E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.357978810081603     
 Born           1   1.2267718634382734E-002
 Born           2   6.2010937222050033E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4555517787831758     
 Born           1   1.1426743533841927E-002
 Born           2   5.5240212555841851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2747637993167678     
 Born           1   1.1426743533847518E-002
 Born           2   5.5240212561296472E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9126655151701426     
 Born           1   1.1426743533841748E-002
 Born           2   5.5240212554209171E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4571137407203749     
 Born           1   1.2267718634383961E-002
 Born           2   6.2010937218086827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5486311121872127     
 Born           1   1.1426743533844163E-002
 Born           2   5.5240212556278296E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9126655151699801     
 Born           1   1.1426743533849584E-002
 Born           2   5.5240212556478393E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5484372938547519     
 Born           1   1.2267718634385874E-002
 Born           2   6.2010937216624252E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4555517787831915     
 Born           1   1.1426743533845787E-002
 Born           2   5.5240212556344358E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9126655151702230     
 Born           1   1.1426743533850559E-002
 Born           2   5.5240212555101395E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2747637993166681     
 Born           1   1.1426743533845674E-002
 Born           2   5.5240212557463153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4571137407203718     
 Born           1   1.2267718634384518E-002
 Born           2   6.2010937216855241E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   63.185070944910322     
 Born           1   6.4880446699376463E-003
 Born           2   2.4317675239639605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.102875674974882     
 Born           1   1.2147845976972303E-002
 Born           2   6.4720810593197779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5074259266030643     
 Born           1   1.1221476627028494E-002
 Born           2   5.7589849881543031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3212058496210353     
 Born           1   1.1221476627029565E-002
 Born           2   5.7589849875329861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0164915215581543     
 Born           1   1.1221476627030984E-002
 Born           2   5.7589849876856438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5090655966624382     
 Born           1   1.2147845976968517E-002
 Born           2   6.4720810598128663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6402740256879782     
 Born           1   1.1221476627030611E-002
 Born           2   5.7589849877749014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0164915215579593     
 Born           1   1.1221476627024881E-002
 Born           2   5.7589849881091847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6400724321617828     
 Born           1   1.2147845976965421E-002
 Born           2   6.4720810590695088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5074259266030661     
 Born           1   1.1221476627032016E-002
 Born           2   5.7589849875911901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0164915215582182     
 Born           1   1.1221476627029901E-002
 Born           2   5.7589849879972361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3212058496209234     
 Born           1   1.1221476627022380E-002
 Born           2   5.7589849884025495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5090655966624169     
 Born           1   1.2147845976965856E-002
 Born           2   6.4720810593593459E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   262.24134877977968     
 Born           1   6.4880446699376463E-003
 Born           2   2.4317675239639605E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.102875674974882     
 Born           1   1.2147845976972303E-002
 Born           2   6.4720810593197779E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5074259266030643     
 Born           1   1.1221476627028494E-002
 Born           2   5.7589849881543031E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3212058496210353     
 Born           1   1.1221476627029565E-002
 Born           2   5.7589849875329861E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0164915215581543     
 Born           1   1.1221476627030984E-002
 Born           2   5.7589849876856438E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5090655966624382     
 Born           1   1.2147845976968517E-002
 Born           2   6.4720810598128663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6402740256879782     
 Born           1   1.1221476627030611E-002
 Born           2   5.7589849877749014E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0164915215579593     
 Born           1   1.1221476627024881E-002
 Born           2   5.7589849881091847E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6400724321617828     
 Born           1   1.2147845976965421E-002
 Born           2   6.4720810590695088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5074259266030661     
 Born           1   1.1221476627032016E-002
 Born           2   5.7589849875911901E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0164915215582182     
 Born           1   1.1221476627029901E-002
 Born           2   5.7589849879972361E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3212058496209234     
 Born           1   1.1221476627022380E-002
 Born           2   5.7589849884025495E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5090655966624169     
 Born           1   1.2147845976965856E-002
 Born           2   6.4720810593593459E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   67.838538297577855     
 Born           1   6.0345383141571281E-003
 Born           2   2.4589744808585224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   17.250762657744829     
 Born           1   1.2085434737857143E-002
 Born           2   6.6290282246928361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5378429388379600     
 Born           1   1.1107514685871497E-002
 Born           2   5.8952608967860710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3484030153856208     
 Born           1   1.1107514685880995E-002
 Born           2   5.8952608966493782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0773703621324917     
 Born           1   1.1107514685867870E-002
 Born           2   5.8952608969162200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5395274234934659     
 Born           1   1.2085434737857148E-002
 Born           2   6.6290282257809916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6947957362668777     
 Born           1   1.1107514685858938E-002
 Born           2   5.8952608979522341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0773703621322981     
 Born           1   1.1107514685876665E-002
 Born           2   5.8952608970142360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6949273077361311     
 Born           1   1.2085434737856315E-002
 Born           2   6.6290282253222263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5378429388379584     
 Born           1   1.1107514685873548E-002
 Born           2   5.8952608964951687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0773703621325650     
 Born           1   1.1107514685868555E-002
 Born           2   5.8952608969444913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3484030153855080     
 Born           1   1.1107514685875114E-002
 Born           2   5.8952608964333496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5395274234934504     
 Born           1   1.2085434737855930E-002
 Born           2   6.6290282253533850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   266.56663480182073     
 Born           1   6.0345383141571281E-003
 Born           2   2.4589744808585224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   17.250762657744829     
 Born           1   1.2085434737857143E-002
 Born           2   6.6290282246928361E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5378429388379600     
 Born           1   1.1107514685871497E-002
 Born           2   5.8952608967860710E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3484030153856208     
 Born           1   1.1107514685880995E-002
 Born           2   5.8952608966493782E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0773703621324917     
 Born           1   1.1107514685867870E-002
 Born           2   5.8952608969162200E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5395274234934659     
 Born           1   1.2085434737857148E-002
 Born           2   6.6290282257809916E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6947957362668777     
 Born           1   1.1107514685858938E-002
 Born           2   5.8952608979522341E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0773703621322981     
 Born           1   1.1107514685876665E-002
 Born           2   5.8952608970142360E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6949273077361311     
 Born           1   1.2085434737856315E-002
 Born           2   6.6290282253222263E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5378429388379584     
 Born           1   1.1107514685873548E-002
 Born           2   5.8952608964951687E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0773703621325650     
 Born           1   1.1107514685868555E-002
 Born           2   5.8952608969444913E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3484030153855080     
 Born           1   1.1107514685875114E-002
 Born           2   5.8952608964333496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5395274234934504     
 Born           1   1.2085434737855930E-002
 Born           2   6.6290282253533850E-005
 end RHOVAL
10.11.2023 12:11:52:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71265364
          p =  0.72134857
          d =  9.57042781
          ns   9.57042781
          -------------------
          TOT 10.99940545
   ==========================
      2   s =  0.70715407
          p =  0.68684929
          d =  9.55464001
          ns   9.55464001
          -------------------
          TOT 10.94369038
   ==========================
      3   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
      4   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
      5   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
      6   s =  0.70715407
          p =  0.68684929
          d =  9.55464001
          ns   9.55464001
          -------------------
          TOT 10.94369038
   ==========================
      7   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
      8   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
      9   s =  0.70715407
          p =  0.68684929
          d =  9.55464001
          ns   9.55464001
          -------------------
          TOT 10.94369038
   ==========================
     10   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
     11   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
     12   s =  0.70717187
          p =  0.68685259
          d =  9.55464128
          ns   9.55464128
          -------------------
          TOT 10.94371139
   ==========================
     13   s =  0.70715407
          p =  0.68684929
          d =  9.55464001
          ns   9.55464001
          -------------------
          TOT 10.94369038

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

10.11.2023 12:11:52:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:52:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.999405
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.000595

  Atom    2 charge in wigner seitz cell =   28.943690
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056310

  Atom    3 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom    4 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom    5 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom    6 charge in wigner seitz cell =   28.943690
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056310

  Atom    7 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom    8 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom    9 charge in wigner seitz cell =   28.943690
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056310

  Atom   10 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom   11 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom   12 charge in wigner seitz cell =   28.943711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056289

  Atom   13 charge in wigner seitz cell =   28.943690
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.056310

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:11:52:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:52:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:11:52:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:52:  >>>>>>>>>>>>>>>>>>>>> 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 12:11:53:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.5521D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.4413D-02
      rms-error for atom  2 :v+ + v- =  3.8305D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.3097D-02
      rms-error for atom  3 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.3100D-02
      rms-error for atom  4 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.3100D-02
      rms-error for atom  5 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.3100D-02
      rms-error for atom  6 :v+ + v- =  3.8305D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  7.3097D-02
      rms-error for atom  7 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.3100D-02
      rms-error for atom  8 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.3100D-02
      rms-error for atom  9 :v+ + v- =  3.8305D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  7.3097D-02
      rms-error for atom 10 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.3100D-02
      rms-error for atom 11 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.3100D-02
      rms-error for atom 12 :v+ + v- =  3.8308D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.3100D-02
      rms-error for atom 13 :v+ + v- =  3.8305D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  7.3097D-02
      ITERATION   7 average rms-error : v+ + v- =  8.2899D-02
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.0679362369118741E-018
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.9374304868639229E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.3613992585923310E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1237738590646993E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.2304860847367735E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.0481129431432689E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.2563726217539745E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.8070264516729830E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.7660430202844732E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.5275771251794045E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.7837115036993821E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.6385784590401515E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.5410960400337435E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5895689727103908E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.5942188923691894E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.4784854215328827E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.9872514693440568E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2416447121094585E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.0419471135494411E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.0305736161966319E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.2774321315743371E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.3744409672001650E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.4039851927795258E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.3972378849618188E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   5.2750998466961202E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   5.4073451245648864E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.5121546666198933E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.4475199522835695E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.5261718734867888E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.5814963732164845E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.5261718734860819E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.1696850823339442E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.6928111312972888E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.4119981071507538E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.0267766966427093E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.9338103456861338E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.2848042198170414E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.5160131194213380E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.0455142469295919E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.1190455033422488E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   7.9504180170857297E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.1187603708711971E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   2.6448465312877459E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   4.5472815367663273E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.6160974367282552E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.3359721347281014E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.9317259670484715E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   4.9463514081650429E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.4619193830094229E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   5.2383289090408218E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.1508843578396913E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.0080793796335864E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   9.5080760765525418E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.4240699846332879E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   3.6095288992587767E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.3853632198325641E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   9.5819291215496472E-005
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.3897249873473416E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.5674076182408994E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   2.6448465312888398E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2793379724502467E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   4.5472815367675470E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   5.2383289090409692E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.7939841577157640E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   4.9463514081648054E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.7966268943608256E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.4619193830120760E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.6779645969852255E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.2934047889592094E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   9.5819291215382184E-005
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.8261111142697639E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   3.6095288996855024E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.8025818453219191E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.3853632198330452E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.2965158941282173E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.0504659777339018E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2684085127300143E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   7.2429628827321967E-018
 cutting pot. ispin           1 iatom           5 ilm           7 rms   2.6448465312880684E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   4.5472815367666612E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.2653329103165463E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.6448251466417039E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.1213017443590855E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   4.9463514081645647E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.4619193830093487E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   5.2383289090406320E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   8.7325436837259189E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.2749414664356210E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.3655552620445239E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.4188557618333166E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   3.6095288992587557E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.3853632198325858E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   9.5819291215494819E-005
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0746900876672082E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.1699796677397121E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   5.2750998466969388E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   8.9662755958048876E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.1988834079687126E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.4702568088697989E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.5261718734867487E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.3563148066285709E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.5261718734863269E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.2450007582060375E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.7054970346440433E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.9988706035413562E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.0267766966427166E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.1627712831794663E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.9666465676754700E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   4.4966914801437277E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.6006235475120231E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.9215597586226943E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.5496716259510618E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   2.6448465312882321E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.4958070475095679E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   4.5472815367674738E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   5.2383289090407166E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.9069309035112341E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   4.9463514081644737E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.0862170941861122E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.4619193830120998E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.2091938284406131E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.1625205365418099E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   9.5819291215381398E-005
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.6721447049787013E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   3.6095288996855505E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.4596250268172448E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.3853632198330187E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.5731725097387128E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2523492610566050E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.1813981062159825E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   2.6448465312885460E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3363007188386469E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   4.5472815367671599E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   5.2383289090409118E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.8636297112562857E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   4.9463514081646829E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.0288795301920351E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.4619193830117393E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.3537994208823967E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.0120938539226201E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   9.5819291215380422E-005
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.3573614984128417E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   3.6095288996854475E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.4524196970273103E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.3853632198329449E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.7984624872749514E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0710453530688755E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.7041406586812765E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   5.2750998466967675E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.8621782233791019E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.5475833898308202E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.1873401423548851E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.5261718734870886E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.2428699612082187E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.5261718734859545E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.1532504712858504E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.6813280904189679E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.7637639498528011E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.0267766966427215E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.8444090592745144E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.6061258994837586E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.2059749274980523E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   4.6054519246834822E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0531659959852544E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.3325887195033689E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1332587004976629E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   2.6448465312876206E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   4.5472815367676874E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.1073068037678597E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.1962278341694247E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.3977548769848596E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   4.9463514081646797E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.4619193830096761E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   5.2383289090406245E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   7.2873233534246210E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1304225159728863E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2237322199913148E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.9806258593032185E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   3.6095288992588126E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.3853632198328121E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   9.5819291215496066E-005
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.2297872588289817E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.4686134747322122E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   2.6448465312881031E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.0672982919998686E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   4.5472815367675052E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   5.2383289090407340E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.8088109215161249E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   4.9463514081644813E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.0509713005479106E-018
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.4619193830117431E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.6774420296721550E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.0511793272243269E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   9.5819291215379921E-005
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6631455996270838E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   3.6095288996855139E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.5468344058828895E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.3853632198329620E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.6950418942772480E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1741724416093019E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   8.3202322028645738E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1327107607950408E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   2.6448465312873078E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   4.5472815367673611E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.8955505150911567E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.8457985164025755E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.8638910015286043E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   4.9463514081646775E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.4619193830098236E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   5.2383289090405052E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.0457436836034062E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.1383627353753389E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.1130902439182851E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.4927704175742777E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   3.6095288992589081E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.3853632198327579E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   9.5819291215496242E-005
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.2127797235103248E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2720476194407952E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   5.2750998466969074E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.4566704101901244E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.6123383208975628E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.6687796691283831E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.5261718734869580E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.5147226002926770E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.5261718734862093E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5689495746403469E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.6942234521806158E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.2834608443452598E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.0267766966427299E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.7797431486259430E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6674128945738417E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   5.7414239693916317E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.0173344915732967E-018
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.80323393 p =  -430.16719920

       valence  contribution :  s =    -0.28220575 p =    -0.19495776
                                d =    -1.89402059
                                ns      0.00175575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.33986149
                                   band energy per atom :   -2.3694283531

     coulomb  contribution :   0   1427.00548499  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00018842
     --------------------------------------------------------------------
     tot. coulomb contribution :   1427.00567341

     ex.-cor. contribution :   0   -130.29591662  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00248735
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.29342927

     eff. pot. contribution     :  -2703.82711267
     total double counting contribution                 :  -1407.11486853

   Total contribution of atom  1 = -3309.45473001
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515167 p =  -430.08608543

       valence  contribution :  s =    -0.27054033 p =    -0.18299085
                                d =    -1.81398342
                                ns      0.00173268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11701902
                                   band energy per atom :   -2.2657819266

     coulomb  contribution :   0   1425.59970905  1     -0.00017093
                               2      0.00000070  3      0.00000060
                               4      0.00013854
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.59967796

     ex.-cor. contribution :   0   -130.23497208  1     -0.00003692
                               2     -0.00000305  3     -0.00000016
                               4      0.00242098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23259123

     eff. pot. contribution     :  -2702.66353149
     total double counting contribution                 :  -1407.29644476

   Total contribution of atom  2 = -3309.41346378
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom  3 = -3309.41348933
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom  4 = -3309.41348933
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom  5 = -3309.41348933
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515167 p =  -430.08608543

       valence  contribution :  s =    -0.27054033 p =    -0.18299085
                                d =    -1.81398342
                                ns      0.00173268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11701902
                                   band energy per atom :   -2.2657819266

     coulomb  contribution :   0   1425.59970905  1     -0.00017093
                               2      0.00000070  3      0.00000060
                               4      0.00013854
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.59967796

     ex.-cor. contribution :   0   -130.23497208  1     -0.00003692
                               2     -0.00000305  3     -0.00000016
                               4      0.00242098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23259123

     eff. pot. contribution     :  -2702.66353149
     total double counting contribution                 :  -1407.29644476

   Total contribution of atom  6 = -3309.41346378
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom  7 = -3309.41348933
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom  8 = -3309.41348933
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515167 p =  -430.08608543

       valence  contribution :  s =    -0.27054033 p =    -0.18299085
                                d =    -1.81398342
                                ns      0.00173268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11701902
                                   band energy per atom :   -2.2657819266

     coulomb  contribution :   0   1425.59970905  1     -0.00017093
                               2      0.00000070  3      0.00000060
                               4      0.00013854
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.59967796

     ex.-cor. contribution :   0   -130.23497208  1     -0.00003692
                               2     -0.00000305  3     -0.00000016
                               4      0.00242098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23259123

     eff. pot. contribution     :  -2702.66353149
     total double counting contribution                 :  -1407.29644476

   Total contribution of atom  9 = -3309.41346378
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom 10 = -3309.41348933
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom 11 = -3309.41348933
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515344 p =  -430.08608889

       valence  contribution :  s =    -0.27054776 p =    -0.18299268
                                d =    -1.81398963
                                ns      0.00173332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11703907
                                   band energy per atom :   -2.2657967489

     coulomb  contribution :   0   1425.60010213  1     -0.00017132
                               2      0.00000061  3      0.00000071
                               4      0.00013865
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.60007078

     ex.-cor. contribution :   0   -130.23498747  1     -0.00003708
                               2     -0.00000300  3     -0.00000012
                               4      0.00242164
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23260603

     eff. pot. contribution     :  -2702.66391500
     total double counting contribution                 :  -1407.29645025

   Total contribution of atom 12 = -3309.41348933
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.76515167 p =  -430.08608543

       valence  contribution :  s =    -0.27054033 p =    -0.18299085
                                d =    -1.81398342
                                ns      0.00173268
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.11701902
                                   band energy per atom :   -2.2657819266

     coulomb  contribution :   0   1425.59970905  1     -0.00017093
                               2      0.00000070  3      0.00000060
                               4      0.00013854
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.59967796

     ex.-cor. contribution :   0   -130.23497208  1     -0.00003692
                               2     -0.00000305  3     -0.00000016
                               4      0.00242098
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23259123

     eff. pot. contribution     :  -2702.66353149
     total double counting contribution                 :  -1407.29644476

   Total contribution of atom 13 = -3309.41346378
                                   sum of band energies :  -29.5589300507
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.41649976
                                eV  :  -585354.39441248
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:11:53:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            8
10.11.2023 12:11:53:  >>>>>>>>>>>>>>>>>>>>>  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   1061.4832159779737     
 Born           1   2.7940794009767855E-002
 Born           2   4.7076207443286738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8948134273028030     
 Born           1   3.2486701835873551E-002
 Born           2   7.4343110306357326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302156260542241     
 Born           1   3.1730093523854204E-002
 Born           2   6.9403274677341743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302880827688714     
 Born           1   3.1730093523835101E-002
 Born           2   6.9403274679119103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0597901650658397     
 Born           1   3.1730093523855828E-002
 Born           2   6.9403274669643596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5303043009995938     
 Born           1   3.2486701835873218E-002
 Born           2   7.4343110305469013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0605037088229858     
 Born           1   3.1730093523845170E-002
 Born           2   6.9403274682227335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0604851071609467     
 Born           1   3.1730093523860414E-002
 Born           2   6.9403274672976176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0605013253914937     
 Born           1   3.2486701835890815E-002
 Born           2   7.4343110294904330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302156260542423     
 Born           1   3.1730093523862045E-002
 Born           2   6.9403274674788244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0597901650657695     
 Born           1   3.1730093523855571E-002
 Born           2   6.9403274676748522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302880827687981     
 Born           1   3.1730093523862378E-002
 Born           2   6.9403274669311139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5303043009996316     
 Born           1   3.2486701835883841E-002
 Born           2   7.4343110293220428E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.0485020567326     
 Born           1   2.7940794009767855E-002
 Born           2   4.7076207443286738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3011519400303584     
 Born           1   3.2486701835873551E-002
 Born           2   7.4343110306357326E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5302156260542241     
 Born           1   3.1730093523854204E-002
 Born           2   6.9403274677341743E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5302880827688714     
 Born           1   3.1730093523835101E-002
 Born           2   6.9403274679119103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0597901650658397     
 Born           1   3.1730093523855828E-002
 Born           2   6.9403274669643596E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5303043009995938     
 Born           1   3.2486701835873218E-002
 Born           2   7.4343110305469013E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0605037088229858     
 Born           1   3.1730093523845170E-002
 Born           2   6.9403274682227335E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0604851071609467     
 Born           1   3.1730093523860414E-002
 Born           2   6.9403274672976176E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0605013253914937     
 Born           1   3.2486701835890815E-002
 Born           2   7.4343110294904330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5302156260542423     
 Born           1   3.1730093523862045E-002
 Born           2   6.9403274674788244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0597901650657695     
 Born           1   3.1730093523855571E-002
 Born           2   6.9403274676748522E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5302880827687981     
 Born           1   3.1730093523862378E-002
 Born           2   6.9403274669311139E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5303043009996316     
 Born           1   3.2486701835883841E-002
 Born           2   7.4343110293220428E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.451082988378346     
 Born           1   2.7756759430465645E-002
 Born           2   4.6612985550594118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8142623822105541     
 Born           1   3.2256343784800211E-002
 Born           2   7.3573149546822674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245175442967565     
 Born           1   3.1508589447993979E-002
 Born           2   6.8688397144626759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245897674909039     
 Born           1   3.1508589447986020E-002
 Born           2   6.8688397140412722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0483953737163771     
 Born           1   3.1508589447990731E-002
 Born           2   6.8688397143593460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5246059635316800     
 Born           1   3.2256343784799461E-002
 Born           2   7.3573149551130914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0491073117847156     
 Born           1   3.1508589447987463E-002
 Born           2   6.8688397142746630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0490887389174084     
 Born           1   3.1508589447997983E-002
 Born           2   6.8688397149365779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0491049349533341     
 Born           1   3.2256343784794646E-002
 Born           2   7.3573149542165931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245175442967764     
 Born           1   3.1508589447992390E-002
 Born           2   6.8688397136420040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0483953737163194     
 Born           1   3.1508589447992646E-002
 Born           2   6.8688397150390784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245897674908289     
 Born           1   3.1508589447989101E-002
 Born           2   6.8688397133539057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5246059635317128     
 Born           1   3.2256343784805901E-002
 Born           2   7.3573149543512890E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1107.9940846995503     
 Born           1   2.7756759430465645E-002
 Born           2   4.6612985550594118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2165733339766085     
 Born           1   3.2256343784800211E-002
 Born           2   7.3573149546822674E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5245175442967565     
 Born           1   3.1508589447993979E-002
 Born           2   6.8688397144626759E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5245897674909039     
 Born           1   3.1508589447986020E-002
 Born           2   6.8688397140412722E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0483953737163771     
 Born           1   3.1508589447990731E-002
 Born           2   6.8688397143593460E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5246059635316800     
 Born           1   3.2256343784799461E-002
 Born           2   7.3573149551130914E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0491073117847156     
 Born           1   3.1508589447987463E-002
 Born           2   6.8688397142746630E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0490887389174084     
 Born           1   3.1508589447997983E-002
 Born           2   6.8688397149365779E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0491049349533341     
 Born           1   3.2256343784794646E-002
 Born           2   7.3573149542165931E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5245175442967764     
 Born           1   3.1508589447992390E-002
 Born           2   6.8688397136420040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0483953737163194     
 Born           1   3.1508589447992646E-002
 Born           2   6.8688397150390784E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5245897674908289     
 Born           1   3.1508589447989101E-002
 Born           2   6.8688397133539057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5246059635317128     
 Born           1   3.2256343784805901E-002
 Born           2   7.3573149543512890E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.920593256143633     
 Born           1   2.7400523047045877E-002
 Born           2   4.5776709389073142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6476091054915338     
 Born           1   3.1803988338025752E-002
 Born           2   7.2109797414791760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131125126146445     
 Born           1   3.1074752303127510E-002
 Born           2   6.7339265388975254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131843092928348     
 Born           1   3.1074752303119148E-002
 Born           2   6.7339265396722177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255881028844387     
 Born           1   3.1074752303125643E-002
 Born           2   6.7339265392971515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5132004582562915     
 Born           1   3.1803988338021866E-002
 Born           2   7.2109797413379384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0262968218977884     
 Born           1   3.1074752303120363E-002
 Born           2   6.7339265397658128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0262783087883625     
 Born           1   3.1074752303122694E-002
 Born           2   6.7339265395581366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0262944577362125     
 Born           1   3.1803988338025412E-002
 Born           2   7.2109797417790880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131125126146610     
 Born           1   3.1074752303130389E-002
 Born           2   6.7339265397876812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0255881028843756     
 Born           1   3.1074752303133404E-002
 Born           2   6.7339265390800482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131843092927593     
 Born           1   3.1074752303131430E-002
 Born           2   6.7339265395568030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5132004582563265     
 Born           1   3.1803988338022442E-002
 Born           2   7.2109797424142977E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1099.4124899509698     
 Born           1   2.7400523047045877E-002
 Born           2   4.5776709389073142E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0416901727446852     
 Born           1   3.1803988338025752E-002
 Born           2   7.2109797414791760E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5131125126146445     
 Born           1   3.1074752303127510E-002
 Born           2   6.7339265388975254E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5131843092928348     
 Born           1   3.1074752303119148E-002
 Born           2   6.7339265396722177E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0255881028844387     
 Born           1   3.1074752303125643E-002
 Born           2   6.7339265392971515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5132004582562915     
 Born           1   3.1803988338021866E-002
 Born           2   7.2109797413379384E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0262968218977884     
 Born           1   3.1074752303120363E-002
 Born           2   6.7339265397658128E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0262783087883625     
 Born           1   3.1074752303122694E-002
 Born           2   6.7339265395581366E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0262944577362125     
 Born           1   3.1803988338025412E-002
 Born           2   7.2109797417790880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5131125126146610     
 Born           1   3.1074752303130389E-002
 Born           2   6.7339265397876812E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0255881028843756     
 Born           1   3.1074752303133404E-002
 Born           2   6.7339265390800482E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5131843092927593     
 Born           1   3.1074752303131430E-002
 Born           2   6.7339265395568030E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5132004582563265     
 Born           1   3.1803988338022442E-002
 Born           2   7.2109797424142977E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.592686313420401     
 Born           1   2.7265967498485068E-002
 Born           2   4.5477020786842413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5910716684913302     
 Born           1   3.1634917634959868E-002
 Born           2   7.1590386190014562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5073668067291539     
 Born           1   3.0912258232334427E-002
 Born           2   6.6859772418911972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5074384667282290     
 Born           1   3.0912258232310429E-002
 Born           2   6.6859772426895251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0140981586971360     
 Born           1   3.0912258232321414E-002
 Born           2   6.6859772429010881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5074546151141379     
 Born           1   3.1634917634960090E-002
 Born           2   7.1590386186026758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0148052734450239     
 Born           1   3.0912258232312095E-002
 Born           2   6.6859772426374061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0147867667246855     
 Born           1   3.0912258232316161E-002
 Born           2   6.6859772425998371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0148029150907432     
 Born           1   3.1634917634970006E-002
 Born           2   7.1590386161117484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5073668067291734     
 Born           1   3.0912258232315481E-002
 Born           2   6.6859772427222883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0140981586970712     
 Born           1   3.0912258232322888E-002
 Born           2   6.6859772427742934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5074384667281557     
 Born           1   3.0912258232322760E-002
 Born           2   6.6859772419824707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5074546151141721     
 Born           1   3.1634917634964586E-002
 Born           2   7.1590386178162715E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1095.5868802954014     
 Born           1   2.7265967498485068E-002
 Born           2   4.5477020786842413E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9820485707459063     
 Born           1   3.1634917634959868E-002
 Born           2   7.1590386190014562E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5073668067291539     
 Born           1   3.0912258232334427E-002
 Born           2   6.6859772418911972E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5074384667282290     
 Born           1   3.0912258232310429E-002
 Born           2   6.6859772426895251E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0140981586971360     
 Born           1   3.0912258232321414E-002
 Born           2   6.6859772429010881E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5074546151141379     
 Born           1   3.1634917634960090E-002
 Born           2   7.1590386186026758E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0148052734450239     
 Born           1   3.0912258232312095E-002
 Born           2   6.6859772426374061E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0147867667246855     
 Born           1   3.0912258232316161E-002
 Born           2   6.6859772425998371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0148029150907432     
 Born           1   3.1634917634970006E-002
 Born           2   7.1590386161117484E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5073668067291734     
 Born           1   3.0912258232315481E-002
 Born           2   6.6859772427222883E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0140981586970712     
 Born           1   3.0912258232322888E-002
 Born           2   6.6859772427742934E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5074384667281557     
 Born           1   3.0912258232322760E-002
 Born           2   6.6859772419824707E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5074546151141721     
 Born           1   3.1634917634964586E-002
 Born           2   7.1590386178162715E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.5073668067291601     
 Born           1   2.7246539335180162E-002
 Born           2   4.5481776399396577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6088746324272059     
 Born           1   3.1621602954089563E-002
 Born           2   7.1654310690427502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4999987160207997     
 Born           1   3.0897489120113902E-002
 Born           2   6.6912066901177834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5000704225937302     
 Born           1   3.0897489120120369E-002
 Born           2   6.6912066897493308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9993640204051069     
 Born           1   3.0897489120113787E-002
 Born           2   6.6912066895099607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5000866428839359     
 Born           1   3.1621602954084817E-002
 Born           2   7.1654310695034508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0000691386021936     
 Born           1   3.0897489120122253E-002
 Born           2   6.6912066898315025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0000505656782490     
 Born           1   3.0897489120122329E-002
 Born           2   6.6912066896149209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0000667859486603     
 Born           1   3.1621602954103142E-002
 Born           2   7.1654310690089679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4999987160208152     
 Born           1   3.0897489120114561E-002
 Born           2   6.6912066899698033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9993640204050473     
 Born           1   3.0897489120106231E-002
 Born           2   6.6912066895638293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5000704225936565     
 Born           1   3.0897489120110460E-002
 Born           2   6.6912066901196848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5000866428839683     
 Born           1   3.1621602954097557E-002
 Born           2   7.1654310686907084E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1092.8061519807732     
 Born           1   2.7246539335180162E-002
 Born           2   4.5481776399396577E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9992338015661968     
 Born           1   3.1621602954089563E-002
 Born           2   7.1654310690427502E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4999987160207997     
 Born           1   3.0897489120113902E-002
 Born           2   6.6912066901177834E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5000704225937302     
 Born           1   3.0897489120120369E-002
 Born           2   6.6912066897493308E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9993640204051069     
 Born           1   3.0897489120113787E-002
 Born           2   6.6912066895099607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5000866428839359     
 Born           1   3.1621602954084817E-002
 Born           2   7.1654310695034508E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0000691386021936     
 Born           1   3.0897489120122253E-002
 Born           2   6.6912066898315025E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0000505656782490     
 Born           1   3.0897489120122329E-002
 Born           2   6.6912066896149209E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0000667859486603     
 Born           1   3.1621602954103142E-002
 Born           2   7.1654310690089679E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4999987160208152     
 Born           1   3.0897489120114561E-002
 Born           2   6.6912066899698033E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9993640204050473     
 Born           1   3.0897489120106231E-002
 Born           2   6.6912066895638293E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5000704225936565     
 Born           1   3.0897489120110460E-002
 Born           2   6.6912066901196848E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5000866428839683     
 Born           1   3.1621602954097557E-002
 Born           2   7.1654310686907084E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6251178331574709     
 Born           1   2.7212881633021966E-002
 Born           2   4.5492654421670450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6413888320382783     
 Born           1   3.1599195798485288E-002
 Born           2   7.1773344889027174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868977958772600     
 Born           1   3.0872420142055570E-002
 Born           2   6.7009858044269800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869695841728165     
 Born           1   3.0872420142044232E-002
 Born           2   6.7009858054957350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9731658120584896     
 Born           1   3.0872420142064424E-002
 Born           2   6.7009858046143626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869859317754868     
 Born           1   3.1599195798480792E-002
 Born           2   7.1773344888015342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9738673800377775     
 Born           1   3.0872420142049741E-002
 Born           2   6.7009858048907935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9738486899375243     
 Born           1   3.0872420142064604E-002
 Born           2   6.7009858042654650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9738650375205147     
 Born           1   3.1599195798483790E-002
 Born           2   7.1773344880844646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4868977958772778     
 Born           1   3.0872420142041539E-002
 Born           2   6.7009858057111957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9731658120584274     
 Born           1   3.0872420142064760E-002
 Born           2   6.7009858042936326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869695841727433     
 Born           1   3.0872420142057870E-002
 Born           2   6.7009858044628128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4869859317755223     
 Born           1   3.1599195798483345E-002
 Born           2   7.1773344881329569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1087.8773512339808     
 Born           1   2.7212881633021966E-002
 Born           2   4.5492654421670450E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0306379508802701     
 Born           1   3.1599195798485288E-002
 Born           2   7.1773344889027174E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4868977958772600     
 Born           1   3.0872420142055570E-002
 Born           2   6.7009858044269800E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4869695841728165     
 Born           1   3.0872420142044232E-002
 Born           2   6.7009858054957350E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9731658120584896     
 Born           1   3.0872420142064424E-002
 Born           2   6.7009858046143626E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4869859317754868     
 Born           1   3.1599195798480792E-002
 Born           2   7.1773344888015342E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9738673800377775     
 Born           1   3.0872420142049741E-002
 Born           2   6.7009858048907935E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9738486899375243     
 Born           1   3.0872420142064604E-002
 Born           2   6.7009858042654650E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9738650375205147     
 Born           1   3.1599195798483790E-002
 Born           2   7.1773344880844646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4868977958772778     
 Born           1   3.0872420142041539E-002
 Born           2   6.7009858057111957E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9731658120584274     
 Born           1   3.0872420142064760E-002
 Born           2   6.7009858042936326E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4869695841727433     
 Born           1   3.0872420142057870E-002
 Born           2   6.7009858044628128E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4869859317755223     
 Born           1   3.1599195798483345E-002
 Born           2   7.1773344881329569E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.3522068773631029     
 Born           1   2.7167190339490648E-002
 Born           2   4.5513630242247241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6894635621647085     
 Born           1   3.1570328576696088E-002
 Born           2   7.1954441527532833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683213737408010     
 Born           1   3.0839605088650562E-002
 Born           2   6.7159540136299740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683932755583071     
 Born           1   3.0839605088662275E-002
 Born           2   6.7159540117106895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9360181158189365     
 Born           1   3.0839605088654125E-002
 Born           2   6.7159540135722091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4684098025178569     
 Born           1   3.1570328576694451E-002
 Born           2   7.1954441529223145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9367146492868592     
 Born           1   3.0839605088652307E-002
 Born           2   6.7159540126918857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9366957942019658     
 Born           1   3.0839605088656939E-002
 Born           2   6.7159540132723147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9367123211419841     
 Born           1   3.1570328576691037E-002
 Born           2   7.1954441527771670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683213737408178     
 Born           1   3.0839605088660505E-002
 Born           2   6.7159540115276748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9360181158188761     
 Born           1   3.0839605088649334E-002
 Born           2   6.7159540132791289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683932755582361     
 Born           1   3.0839605088659267E-002
 Born           2   6.7159540127479986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4684098025178902     
 Born           1   3.1570328576692036E-002
 Born           2   7.1954441532428765E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1080.9238867150673     
 Born           1   2.7167190339490648E-002
 Born           2   4.5513630242247241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0771110317716905     
 Born           1   3.1570328576696088E-002
 Born           2   7.1954441527532833E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4683213737408010     
 Born           1   3.0839605088650562E-002
 Born           2   6.7159540136299740E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4683932755583071     
 Born           1   3.0839605088662275E-002
 Born           2   6.7159540117106895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9360181158189365     
 Born           1   3.0839605088654125E-002
 Born           2   6.7159540135722091E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4684098025178569     
 Born           1   3.1570328576694451E-002
 Born           2   7.1954441529223145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9367146492868592     
 Born           1   3.0839605088652307E-002
 Born           2   6.7159540126918857E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9366957942019658     
 Born           1   3.0839605088656939E-002
 Born           2   6.7159540132723147E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9367123211419841     
 Born           1   3.1570328576691037E-002
 Born           2   7.1954441527771670E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4683213737408178     
 Born           1   3.0839605088660505E-002
 Born           2   6.7159540115276748E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9360181158188761     
 Born           1   3.0839605088649334E-002
 Born           2   6.7159540132791289E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4683932755582361     
 Born           1   3.0839605088659267E-002
 Born           2   6.7159540127479986E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4684098025178902     
 Born           1   3.1570328576692036E-002
 Born           2   7.1954441532428765E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.0374005621826701     
 Born           1   2.7112612656172406E-002
 Born           2   4.5550428798072932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7543380697202329     
 Born           1   3.1538780827444823E-002
 Born           2   7.2207658750219245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4446337609836486     
 Born           1   3.0802709395987515E-002
 Born           2   6.7370357736994433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447058036209350     
 Born           1   3.0802709395983886E-002
 Born           2   6.7370357753027967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8886494516538539     
 Born           1   3.0802709395990228E-002
 Born           2   6.7370357738169830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447225573377991     
 Born           1   3.1538780827454913E-002
 Born           2   7.2207658751015022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8893395645923974     
 Born           1   3.0802709395985877E-002
 Born           2   6.7370357747675614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8893205010757503     
 Born           1   3.0802709395995696E-002
 Born           2   6.7370357735733371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8893372547732792     
 Born           1   3.1538780827436656E-002
 Born           2   7.2207658769644312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4446337609836668     
 Born           1   3.0802709395993465E-002
 Born           2   6.7370357742405944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8886494516537979     
 Born           1   3.0802709395992740E-002
 Born           2   6.7370357736061884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447058036208631     
 Born           1   3.0802709395983702E-002
 Born           2   6.7370357741777703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447225573378306     
 Born           1   3.1538780827457709E-002
 Born           2   7.2207658748444717E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1072.1206969034963     
 Born           1   2.7112612656172406E-002
 Born           2   4.5550428798072932E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1398906857020616     
 Born           1   3.1538780827444823E-002
 Born           2   7.2207658750219245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4446337609836486     
 Born           1   3.0802709395987515E-002
 Born           2   6.7370357736994433E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4447058036209350     
 Born           1   3.0802709395983886E-002
 Born           2   6.7370357753027967E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8886494516538539     
 Born           1   3.0802709395990228E-002
 Born           2   6.7370357738169830E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4447225573377991     
 Born           1   3.1538780827454913E-002
 Born           2   7.2207658751015022E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8893395645923974     
 Born           1   3.0802709395985877E-002
 Born           2   6.7370357747675614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8893205010757503     
 Born           1   3.0802709395995696E-002
 Born           2   6.7370357735733371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8893372547732792     
 Born           1   3.1538780827436656E-002
 Born           2   7.2207658769644312E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4446337609836668     
 Born           1   3.0802709395993465E-002
 Born           2   6.7370357742405944E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8886494516537979     
 Born           1   3.0802709395992740E-002
 Born           2   6.7370357736061884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4447058036208631     
 Born           1   3.0802709395983702E-002
 Born           2   6.7370357741777703E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4447225573378306     
 Born           1   3.1538780827457709E-002
 Born           2   7.2207658748444717E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.510442434581531     
 Born           1   2.7053200265943489E-002
 Born           2   4.5610504792393051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8376657861338606     
 Born           1   3.1509439658861334E-002
 Born           2   7.2546226164382977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4162914277563297     
 Born           1   3.0766468801194168E-002
 Born           2   6.7654454773296996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4163636331983924     
 Born           1   3.0766468801196684E-002
 Born           2   6.7654454779271831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8319726313285214     
 Born           1   3.0766468801197128E-002
 Born           2   6.7654454782631774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4163806554216785     
 Born           1   3.1509439658858371E-002
 Born           2   7.2546226163117036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8326550609426029     
 Born           1   3.0766468801202311E-002
 Born           2   6.7654454774108942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8326357508434761     
 Born           1   3.0766468801199497E-002
 Born           2   6.7654454790976986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8326527730476769     
 Born           1   3.1509439658866947E-002
 Born           2   7.2546226167525605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4162914277563492     
 Born           1   3.0766468801200535E-002
 Born           2   6.7654454769068757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8319726313284646     
 Born           1   3.0766468801196389E-002
 Born           2   6.7654454784924915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4163636331983218     
 Born           1   3.0766468801197867E-002
 Born           2   6.7654454775027274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4163806554217131     
 Born           1   3.1509439658859557E-002
 Born           2   7.2546226168229117E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1061.6882946265525     
 Born           1   2.7053200265943489E-002
 Born           2   4.5610504792393051E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2206225203798660     
 Born           1   3.1509439658861334E-002
 Born           2   7.2546226164382977E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4162914277563297     
 Born           1   3.0766468801194168E-002
 Born           2   6.7654454773296996E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4163636331983924     
 Born           1   3.0766468801196684E-002
 Born           2   6.7654454779271831E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8319726313285214     
 Born           1   3.0766468801197128E-002
 Born           2   6.7654454782631774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4163806554216785     
 Born           1   3.1509439658858371E-002
 Born           2   7.2546226163117036E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8326550609426029     
 Born           1   3.0766468801202311E-002
 Born           2   6.7654454774108942E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8326357508434761     
 Born           1   3.0766468801199497E-002
 Born           2   6.7654454790976986E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8326527730476769     
 Born           1   3.1509439658866947E-002
 Born           2   7.2546226167525605E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4162914277563492     
 Born           1   3.0766468801200535E-002
 Born           2   6.7654454769068757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8319726313284646     
 Born           1   3.0766468801196389E-002
 Born           2   6.7654454784924915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4163636331983218     
 Born           1   3.0766468801197867E-002
 Born           2   6.7654454775027274E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4163806554217131     
 Born           1   3.1509439658859557E-002
 Born           2   7.2546226168229117E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.707983320116115     
 Born           1   2.6993850797195691E-002
 Born           2   4.5703005376559691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9415283698056056     
 Born           1   3.1488247766006505E-002
 Born           2   7.2986592719982330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838259358736882     
 Born           1   3.0736635775779460E-002
 Born           2   6.8026904835911955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838983202985631     
 Born           1   3.0736635775771459E-002
 Born           2   6.8026904839138189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7670506290615764     
 Born           1   3.0736635775770727E-002
 Born           2   6.8026904836290261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3839156464088043     
 Born           1   3.1488247766011668E-002
 Born           2   7.2986592718059050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7677242561602116     
 Born           1   3.0736635775773194E-002
 Born           2   6.8026904835134203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7677046672825396     
 Born           1   3.0736635775773728E-002
 Born           2   6.8026904837980938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7677219933739741     
 Born           1   3.1488247765993314E-002
 Born           2   7.2986592732391254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838259358737051     
 Born           1   3.0736635775764912E-002
 Born           2   6.8026904842106978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7670506290615196     
 Born           1   3.0736635775774422E-002
 Born           2   6.8026904839098439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838983202984956     
 Born           1   3.0736635775772205E-002
 Born           2   6.8026904831577410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3839156464088385     
 Born           1   3.1488247765999101E-002
 Born           2   7.2986592730360462E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1049.8862280168912     
 Born           1   2.6993850797195691E-002
 Born           2   4.5703005376559691E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3213684864043929     
 Born           1   3.1488247766006505E-002
 Born           2   7.2986592719982330E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3838259358736882     
 Born           1   3.0736635775779460E-002
 Born           2   6.8026904835911955E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3838983202985631     
 Born           1   3.0736635775771459E-002
 Born           2   6.8026904839138189E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7670506290615764     
 Born           1   3.0736635775770727E-002
 Born           2   6.8026904836290261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3839156464088043     
 Born           1   3.1488247766011668E-002
 Born           2   7.2986592718059050E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7677242561602116     
 Born           1   3.0736635775773194E-002
 Born           2   6.8026904835134203E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7677046672825396     
 Born           1   3.0736635775773728E-002
 Born           2   6.8026904837980938E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7677219933739741     
 Born           1   3.1488247765993314E-002
 Born           2   7.2986592732391254E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3838259358737051     
 Born           1   3.0736635775764912E-002
 Born           2   6.8026904842106978E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7670506290615196     
 Born           1   3.0736635775774422E-002
 Born           2   6.8026904839098439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3838983202984956     
 Born           1   3.0736635775772205E-002
 Born           2   6.8026904831577410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3839156464088385     
 Born           1   3.1488247765999101E-002
 Born           2   7.2986592730360462E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.600937220618739     
 Born           1   2.6940225078842851E-002
 Born           2   4.5838701548793434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0684282918327144     
 Born           1   3.1482127166031340E-002
 Born           2   7.3548449427665935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3588915770472458     
 Born           1   3.0719901795947732E-002
 Born           2   6.8505715724694621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3478943800310415     
 Born           1   3.0719901795943576E-002
 Born           2   6.8505715713695336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7196572041152667     
 Born           1   3.0719901795949252E-002
 Born           2   6.8505715727752966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3607656278649776     
 Born           1   3.1482127166045856E-002
 Born           2   7.3548449413824034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957161865603796     
 Born           1   3.0719901795935752E-002
 Born           2   6.8505715730139837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7196572041149940     
 Born           1   3.0719901795943350E-002
 Born           2   6.8505715724391045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957139516122188     
 Born           1   3.1482127166039660E-002
 Born           2   7.3548449419372452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3588915770472556     
 Born           1   3.0719901795939322E-002
 Born           2   6.8505715727398947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7196572041153306     
 Born           1   3.0719901795941904E-002
 Born           2   6.8505715726638244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3478943800309708     
 Born           1   3.0719901795935006E-002
 Born           2   6.8505715738485145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3607656278649940     
 Born           1   3.1482127166039410E-002
 Born           2   7.3548449420258408E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1037.0052496016651     
 Born           1   2.6940225078842851E-002
 Born           2   4.5838701548793434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4445910263628399     
 Born           1   3.1482127166031340E-002
 Born           2   7.3548449427665935E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3588915770472458     
 Born           1   3.0719901795947732E-002
 Born           2   6.8505715724694621E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3478943800310415     
 Born           1   3.0719901795943576E-002
 Born           2   6.8505715713695336E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7196572041152667     
 Born           1   3.0719901795949252E-002
 Born           2   6.8505715727752966E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3607656278649776     
 Born           1   3.1482127166045856E-002
 Born           2   7.3548449413824034E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6957161865603796     
 Born           1   3.0719901795935752E-002
 Born           2   6.8505715730139837E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7196572041149940     
 Born           1   3.0719901795943350E-002
 Born           2   6.8505715724391045E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6957139516122188     
 Born           1   3.1482127166039660E-002
 Born           2   7.3548449419372452E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3588915770472556     
 Born           1   3.0719901795939322E-002
 Born           2   6.8505715727398947E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7196572041153306     
 Born           1   3.0719901795941904E-002
 Born           2   6.8505715726638244E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3478943800309708     
 Born           1   3.0719901795935006E-002
 Born           2   6.8505715738485145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3607656278649940     
 Born           1   3.1482127166039410E-002
 Born           2   7.3548449420258408E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.185855235483142     
 Born           1   2.6898626006823592E-002
 Born           2   4.6029860745644901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2212291314887693     
 Born           1   3.1498862615542307E-002
 Born           2   7.4254683973171148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3688542013004148     
 Born           1   3.0723779952607753E-002
 Born           2   6.9111767837720634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3089601533260509     
 Born           1   3.0723779952616045E-002
 Born           2   6.9111767835031881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7396024140125306     
 Born           1   3.0723779952597539E-002
 Born           2   6.9111767844141591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3707482136074387     
 Born           1   3.1498862615545256E-002
 Born           2   7.4254683966932066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178475404406489     
 Born           1   3.0723779952608946E-002
 Born           2   6.9111767837306103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7396024140122499     
 Born           1   3.0723779952591779E-002
 Born           2   6.9111767846641477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6178453355881031     
 Born           1   3.1498862615544479E-002
 Born           2   7.4254683976398046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3688542013004237     
 Born           1   3.0723779952603319E-002
 Born           2   6.9111767847841458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7396024140125865     
 Born           1   3.0723779952597587E-002
 Born           2   6.9111767837746181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3089601533259838     
 Born           1   3.0723779952610004E-002
 Born           2   6.9111767841099035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3707482136074511     
 Born           1   3.1498862615545728E-002
 Born           2   7.4254683977221131E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1023.3579976703462     
 Born           1   2.6898626006823592E-002
 Born           2   4.6029860745644901E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5930808833175583     
 Born           1   3.1498862615542307E-002
 Born           2   7.4254683973171148E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3688542013004148     
 Born           1   3.0723779952607753E-002
 Born           2   6.9111767837720634E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3089601533260509     
 Born           1   3.0723779952616045E-002
 Born           2   6.9111767835031881E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7396024140125306     
 Born           1   3.0723779952597539E-002
 Born           2   6.9111767844141591E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3707482136074387     
 Born           1   3.1498862615545256E-002
 Born           2   7.4254683966932066E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6178475404406489     
 Born           1   3.0723779952608946E-002
 Born           2   6.9111767837306103E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7396024140122499     
 Born           1   3.0723779952591779E-002
 Born           2   6.9111767846641477E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6178453355881031     
 Born           1   3.1498862615544479E-002
 Born           2   7.4254683976398046E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3688542013004237     
 Born           1   3.0723779952603319E-002
 Born           2   6.9111767847841458E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7396024140125865     
 Born           1   3.0723779952597587E-002
 Born           2   6.9111767837746181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3089601533259838     
 Born           1   3.0723779952610004E-002
 Born           2   6.9111767841099035E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3707482136074511     
 Born           1   3.1498862615545728E-002
 Born           2   7.4254683977221131E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.487136798179730     
 Born           1   2.6875814302301706E-002
 Born           2   4.6290011043959650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4029841650017634     
 Born           1   3.1546916292740389E-002
 Born           2   7.5131185543098880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3824653454398459     
 Born           1   3.0756420517983614E-002
 Born           2   6.9868611019875270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2676884174266778     
 Born           1   3.0756420517987427E-002
 Born           2   6.9868611014016878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7668493379897710     
 Born           1   3.0756420517991719E-002
 Born           2   6.9868611016737426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843839935681079     
 Born           1   3.1546916292734942E-002
 Born           2   7.5131185547891365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5353038795883718     
 Born           1   3.0756420517993637E-002
 Born           2   6.9868611013122845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7668493379894912     
 Born           1   3.0756420517989155E-002
 Born           2   6.9868611019052997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5353017066350834     
 Born           1   3.1546916292745343E-002
 Born           2   7.5131185550425362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3824653454398530     
 Born           1   3.0756420517996749E-002
 Born           2   6.9868611011401037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7668493379898313     
 Born           1   3.0756420517979052E-002
 Born           2   6.9868611021446753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2676884174266161     
 Born           1   3.0756420517984211E-002
 Born           2   6.9868611021714781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843839935681195     
 Born           1   3.1546916292730189E-002
 Born           2   7.5131185550562649E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1009.2677438517502     
 Born           1   2.6875814302301706E-002
 Born           2   4.6290011043959650E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7697673566801804     
 Born           1   3.1546916292740389E-002
 Born           2   7.5131185543098880E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3824653454398459     
 Born           1   3.0756420517983614E-002
 Born           2   6.9868611019875270E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2676884174266778     
 Born           1   3.0756420517987427E-002
 Born           2   6.9868611014016878E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7668493379897710     
 Born           1   3.0756420517991719E-002
 Born           2   6.9868611016737426E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3843839935681079     
 Born           1   3.1546916292734942E-002
 Born           2   7.5131185547891365E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5353038795883718     
 Born           1   3.0756420517993637E-002
 Born           2   6.9868611013122845E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7668493379894912     
 Born           1   3.0756420517989155E-002
 Born           2   6.9868611019052997E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5353017066350834     
 Born           1   3.1546916292745343E-002
 Born           2   7.5131185550425362E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3824653454398530     
 Born           1   3.0756420517996749E-002
 Born           2   6.9868611011401037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7668493379898313     
 Born           1   3.0756420517979052E-002
 Born           2   6.9868611021446753E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2676884174266161     
 Born           1   3.0756420517984211E-002
 Born           2   6.9868611021714781E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3843839935681195     
 Born           1   3.1546916292730189E-002
 Born           2   7.5131185550562649E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.563089721746788     
 Born           1   2.6878718919076547E-002
 Born           2   4.6633510809767347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6165440947319896     
 Born           1   3.1635124842850679E-002
 Born           2   7.6206354193749087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4004978447403791     
 Born           1   3.0826312410704489E-002
 Born           2   7.0801987378989675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2246014339347315     
 Born           1   3.0826312410692388E-002
 Born           2   7.0801987390199051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8029444079615580     
 Born           1   3.0826312410703553E-002
 Born           2   7.0801987378235124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024465643927120     
 Born           1   3.1635124842857389E-002
 Born           2   7.6206354195079145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4491297366776026     
 Born           1   3.0826312410708923E-002
 Born           2   7.0801987374890591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8029444079612764     
 Born           1   3.0826312410698373E-002
 Born           2   7.0801987383142698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4491275970417314     
 Born           1   3.1635124842860192E-002
 Born           2   7.6206354195576848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4004978447403924     
 Born           1   3.0826312410702404E-002
 Born           2   7.0801987375503721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8029444079616290     
 Born           1   3.0826312410696440E-002
 Born           2   7.0801987383624951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2246014339346685     
 Born           1   3.0826312410703015E-002
 Born           2   7.0801987377682452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4024465643927284     
 Born           1   3.1635124842855696E-002
 Born           2   7.6206354197739317E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   995.05427263110164     
 Born           1   2.6878718919076547E-002
 Born           2   4.6633510809767347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9772996262814289     
 Born           1   3.1635124842850679E-002
 Born           2   7.6206354193749087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4004978447403791     
 Born           1   3.0826312410704489E-002
 Born           2   7.0801987378989675E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2246014339347315     
 Born           1   3.0826312410692388E-002
 Born           2   7.0801987390199051E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8029444079615580     
 Born           1   3.0826312410703553E-002
 Born           2   7.0801987378235124E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4024465643927120     
 Born           1   3.1635124842857389E-002
 Born           2   7.6206354195079145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4491297366776026     
 Born           1   3.0826312410708923E-002
 Born           2   7.0801987374890591E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8029444079612764     
 Born           1   3.0826312410698373E-002
 Born           2   7.0801987383142698E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4491275970417314     
 Born           1   3.1635124842860192E-002
 Born           2   7.6206354195576848E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4004978447403924     
 Born           1   3.0826312410702404E-002
 Born           2   7.0801987375503721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8029444079616290     
 Born           1   3.0826312410696440E-002
 Born           2   7.0801987383624951E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2246014339346685     
 Born           1   3.0826312410703015E-002
 Born           2   7.0801987377682452E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4024465643927284     
 Born           1   3.1635124842855696E-002
 Born           2   7.6206354197739317E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.513187029676423     
 Born           1   2.6913972613161884E-002
 Born           2   4.7074779247567721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8637551733072195     
 Born           1   3.1772197786538031E-002
 Born           2   7.7510066655600318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4237379118121956     
 Born           1   3.0941792727918478E-002
 Born           2   7.1938853044237612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1800728688184337     
 Born           1   3.0941792727904240E-002
 Born           2   7.1938853041256652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8494608538763027     
 Born           1   3.0941792727908625E-002
 Born           2   7.1938853048859186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4257229434272936     
 Born           1   3.1772197786539010E-002
 Born           2   7.7510066658928982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3600724577982968     
 Born           1   3.0941792727905836E-002
 Born           2   7.1938853043302691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8494608538760193     
 Born           1   3.0941792727919592E-002
 Born           2   7.1938853045178970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3600703526551072     
 Born           1   3.1772197786529649E-002
 Born           2   7.7510066665892406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4237379118122058     
 Born           1   3.0941792727906328E-002
 Born           2   7.1938853059267405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8494608538763728     
 Born           1   3.0941792727909274E-002
 Born           2   7.1938853044235430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1800728688183750     
 Born           1   3.0941792727911838E-002
 Born           2   7.1938853038911265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4257229434273069     
 Born           1   3.1772197786532654E-002
 Born           2   7.7510066661773440E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   981.01521595577799     
 Born           1   2.6913972613161884E-002
 Born           2   4.7074779247567721E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2172085309689296     
 Born           1   3.1772197786538031E-002
 Born           2   7.7510066655600318E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4237379118121956     
 Born           1   3.0941792727918478E-002
 Born           2   7.1938853044237612E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1800728688184337     
 Born           1   3.0941792727904240E-002
 Born           2   7.1938853041256652E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8494608538763027     
 Born           1   3.0941792727908625E-002
 Born           2   7.1938853048859186E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4257229434272936     
 Born           1   3.1772197786539010E-002
 Born           2   7.7510066658928982E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3600724577982968     
 Born           1   3.0941792727905836E-002
 Born           2   7.1938853043302691E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8494608538760193     
 Born           1   3.0941792727919592E-002
 Born           2   7.1938853045178970E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3600703526551072     
 Born           1   3.1772197786529649E-002
 Born           2   7.7510066665892406E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4237379118122058     
 Born           1   3.0941792727906328E-002
 Born           2   7.1938853059267405E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8494608538763728     
 Born           1   3.0941792727909274E-002
 Born           2   7.1938853044235430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1800728688183750     
 Born           1   3.0941792727911838E-002
 Born           2   7.1938853038911265E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4257229434273069     
 Born           1   3.1772197786532654E-002
 Born           2   7.7510066661773440E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.481043512631366     
 Born           1   2.6987163357319471E-002
 Born           2   4.7626956762763573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1439562190588184     
 Born           1   3.1965888704705125E-002
 Born           2   7.9071691052585885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4529217707052582     
 Born           1   3.1110241020754475E-002
 Born           2   7.3305527169074443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1342187029623179     
 Born           1   3.1110241020752289E-002
 Born           2   7.3305527175612792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9078719207121830     
 Born           1   3.1110241020755436E-002
 Born           2   7.3305527167798269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4549501516100447     
 Born           1   3.1965888704703592E-002
 Born           2   7.9071691052669599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2683640277517307     
 Born           1   3.1110241020752275E-002
 Born           2   7.3305527171417648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9078719207118944     
 Born           1   3.1110241020752220E-002
 Born           2   7.3305527175385584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2683619582826546     
 Born           1   3.1965888704706735E-002
 Born           2   7.9071691050265679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4529217707052653     
 Born           1   3.1110241020750468E-002
 Born           2   7.3305527170843847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9078719207122523     
 Born           1   3.1110241020750006E-002
 Born           2   7.3305527173056229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1342187029622588     
 Born           1   3.1110241020753236E-002
 Born           2   7.3305527174270644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4549501516100594     
 Born           1   3.1965888704707422E-002
 Born           2   7.9071691049860119E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   967.40021036275004     
 Born           1   2.6987163357319471E-002
 Born           2   4.7626956762763573E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4883585282201395     
 Born           1   3.1965888704705125E-002
 Born           2   7.9071691052585885E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4529217707052582     
 Born           1   3.1110241020754475E-002
 Born           2   7.3305527169074443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1342187029623179     
 Born           1   3.1110241020752289E-002
 Born           2   7.3305527175612792E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9078719207121830     
 Born           1   3.1110241020755436E-002
 Born           2   7.3305527167798269E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4549501516100447     
 Born           1   3.1965888704703592E-002
 Born           2   7.9071691052669599E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2683640277517307     
 Born           1   3.1110241020752275E-002
 Born           2   7.3305527171417648E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9078719207118944     
 Born           1   3.1110241020752220E-002
 Born           2   7.3305527175385584E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2683619582826546     
 Born           1   3.1965888704706735E-002
 Born           2   7.9071691050265679E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4529217707052653     
 Born           1   3.1110241020750468E-002
 Born           2   7.3305527170843847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9078719207122523     
 Born           1   3.1110241020750006E-002
 Born           2   7.3305527173056229E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1342187029622588     
 Born           1   3.1110241020753236E-002
 Born           2   7.3305527174270644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4549501516100594     
 Born           1   3.1965888704707422E-002
 Born           2   7.9071691049860119E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.640426358769105     
 Born           1   2.7101640043618782E-002
 Born           2   4.8299642559740489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4514298797089760     
 Born           1   3.2221646512737644E-002
 Born           2   8.0916509626065844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4886279742197646     
 Born           1   3.1336773977384332E-002
 Born           2   7.4924388517612779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1400320389222434     
 Born           1   3.1336773977388432E-002
 Born           2   7.4924388524156549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9793354098851035     
 Born           1   3.1336773977383083E-002
 Born           2   7.4924388517825052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4907074375693266     
 Born           1   3.2221646512743431E-002
 Born           2   8.0916509625602944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3282012289962291     
 Born           1   3.1336773977387079E-002
 Born           2   7.4924388520839988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9793354098848059     
 Born           1   3.1336773977387732E-002
 Born           2   7.4924388514681855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3279080113149426     
 Born           1   3.2221646512739073E-002
 Born           2   8.0916509635941571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4886279742197726     
 Born           1   3.1336773977390715E-002
 Born           2   7.4924388525542159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9793354098851728     
 Born           1   3.1336773977385608E-002
 Born           2   7.4924388518499195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1400320389221377     
 Born           1   3.1336773977381785E-002
 Born           2   7.4924388523203359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4907074375693412     
 Born           1   3.2221646512732890E-002
 Born           2   8.0916509632881464E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   954.37428831020077     
 Born           1   2.7101640043618782E-002
 Born           2   4.8299642559740489E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7843566993810231     
 Born           1   3.2221646512737644E-002
 Born           2   8.0916509626065844E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4886279742197646     
 Born           1   3.1336773977384332E-002
 Born           2   7.4924388517612779E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1400320389222434     
 Born           1   3.1336773977388432E-002
 Born           2   7.4924388524156549E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9793354098851035     
 Born           1   3.1336773977383083E-002
 Born           2   7.4924388517825052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4907074375693266     
 Born           1   3.2221646512743431E-002
 Born           2   8.0916509625602944E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3282012289962291     
 Born           1   3.1336773977387079E-002
 Born           2   7.4924388520839988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9793354098848059     
 Born           1   3.1336773977387732E-002
 Born           2   7.4924388514681855E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3279080113149426     
 Born           1   3.2221646512739073E-002
 Born           2   8.0916509635941571E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4886279742197726     
 Born           1   3.1336773977390715E-002
 Born           2   7.4924388525542159E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9793354098851728     
 Born           1   3.1336773977385608E-002
 Born           2   7.4924388518499195E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1400320389221377     
 Born           1   3.1336773977381785E-002
 Born           2   7.4924388523203359E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4907074375693412     
 Born           1   3.2221646512732890E-002
 Born           2   8.0916509632881464E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.144967096774963     
 Born           1   2.7256657892493277E-002
 Born           2   4.9095220379140890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7717162547084646     
 Born           1   3.2540484178180125E-002
 Born           2   8.3059621886821653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311012165079210     
 Born           1   3.1622190219640758E-002
 Born           2   7.6808281158704202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1776657238331998     
 Born           1   3.1622190219645428E-002
 Born           2   7.6808281151316584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0643411443151756     
 Born           1   3.1622190219636415E-002
 Born           2   7.6808281165844229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332399300887261     
 Born           1   3.2540484178188403E-002
 Born           2   8.3059621882313649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4030199055738635     
 Born           1   3.1622190219645192E-002
 Born           2   7.6808281152402060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0643411443148736     
 Born           1   3.1622190219640918E-002
 Born           2   7.6808281168434564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4027210090566165     
 Born           1   3.2540484178177807E-002
 Born           2   8.3059621878646498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5311012165079312     
 Born           1   3.1622190219650466E-002
 Born           2   7.6808281152309916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0643411443152475     
 Born           1   3.1622190219638253E-002
 Born           2   7.6808281162863947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1776657238330888     
 Born           1   3.1622190219640418E-002
 Born           2   7.6808281155843724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5332399300887416     
 Born           1   3.2540484178185385E-002
 Born           2   8.3059621889023410E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   941.96623113932924     
 Born           1   2.7256657892493277E-002
 Born           2   4.9095220379140890E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0898629820015620     
 Born           1   3.2540484178180125E-002
 Born           2   8.3059621886821653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5311012165079210     
 Born           1   3.1622190219640758E-002
 Born           2   7.6808281158704202E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1776657238331998     
 Born           1   3.1622190219645428E-002
 Born           2   7.6808281151316584E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0643411443151756     
 Born           1   3.1622190219636415E-002
 Born           2   7.6808281165844229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5332399300887261     
 Born           1   3.2540484178188403E-002
 Born           2   8.3059621882313649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4030199055738635     
 Born           1   3.1622190219645192E-002
 Born           2   7.6808281152402060E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0643411443148736     
 Born           1   3.1622190219640918E-002
 Born           2   7.6808281168434564E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4027210090566165     
 Born           1   3.2540484178177807E-002
 Born           2   8.3059621878646498E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5311012165079312     
 Born           1   3.1622190219650466E-002
 Born           2   7.6808281152309916E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0643411443152475     
 Born           1   3.1622190219638253E-002
 Born           2   7.6808281162863947E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1776657238330888     
 Born           1   3.1622190219640418E-002
 Born           2   7.6808281155843724E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5332399300887416     
 Born           1   3.2540484178185385E-002
 Born           2   8.3059621889023410E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.959074049815580     
 Born           1   2.7444637616290627E-002
 Born           2   5.0003202596545025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2660381013831135     
 Born           1   3.2915769788646625E-002
 Born           2   8.5496154063899858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5799786633913757     
 Born           1   3.1959886180402873E-002
 Born           2   7.8951578450602003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2209236208947396     
 Born           1   3.1959886180414079E-002
 Born           2   7.8951578454345754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1621633701717675     
 Born           1   3.1959886180410950E-002
 Born           2   7.8951578454938162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5821847095347508     
 Born           1   3.2915769788647076E-002
 Born           2   8.5496154071338786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4890713038861598     
 Born           1   3.1959886180416175E-002
 Born           2   7.8951578451650237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1621633701714611     
 Born           1   3.1959886180415335E-002
 Born           2   7.8951578445463902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4887659050166153     
 Born           1   3.2915769788646784E-002
 Born           2   8.5496154070403648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5799786633913815     
 Born           1   3.1959886180418326E-002
 Born           2   7.8951578454666325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1621633701718457     
 Born           1   3.1959886180406932E-002
 Born           2   7.8951578457352219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2209236208946206     
 Born           1   3.1959886180410242E-002
 Born           2   7.8951578447402414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5821847095347668     
 Born           1   3.2915769788651746E-002
 Born           2   8.5496154067459497E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   929.99783103570292     
 Born           1   2.7444637616290627E-002
 Born           2   5.0003202596545025E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3768970575682511     
 Born           1   3.2915769788646625E-002
 Born           2   8.5496154063899858E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5799786633913757     
 Born           1   3.1959886180402873E-002
 Born           2   7.8951578450602003E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2209236208947396     
 Born           1   3.1959886180414079E-002
 Born           2   7.8951578454345754E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1621633701717675     
 Born           1   3.1959886180410950E-002
 Born           2   7.8951578454938162E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5821847095347508     
 Born           1   3.2915769788647076E-002
 Born           2   8.5496154071338786E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4890713038861598     
 Born           1   3.1959886180416175E-002
 Born           2   7.8951578451650237E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1621633701714611     
 Born           1   3.1959886180415335E-002
 Born           2   7.8951578445463902E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4887659050166153     
 Born           1   3.2915769788646784E-002
 Born           2   8.5496154070403648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5799786633913815     
 Born           1   3.1959886180418326E-002
 Born           2   7.8951578454666325E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1621633701718457     
 Born           1   3.1959886180406932E-002
 Born           2   7.8951578457352219E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2209236208946206     
 Born           1   3.1959886180410242E-002
 Born           2   7.8951578447402414E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5821847095347668     
 Born           1   3.2915769788651746E-002
 Born           2   8.5496154067459497E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.714456469067322     
 Born           1   2.7647451960258772E-002
 Born           2   5.0992209538827250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1307194299311352     
 Born           1   3.3328766303199996E-002
 Born           2   8.8186723779696684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6338969897566282     
 Born           1   3.2331584794396441E-002
 Born           2   8.1316983072098490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2686384061086611     
 Born           1   3.2331584794403082E-002
 Born           2   8.1316983061335615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2700744448161485     
 Born           1   3.2331584794394706E-002
 Born           2   8.1316983060667503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6361774584033824     
 Born           1   3.3328766303201023E-002
 Born           2   8.8186723779645496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5839876979105956     
 Born           1   3.2331584794397190E-002
 Born           2   8.1316983068350728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2700744448158332     
 Born           1   3.2331584794397690E-002
 Born           2   8.1316983060830987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5836751306744610     
 Born           1   3.3328766303203368E-002
 Born           2   8.8186723768218263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6338969897566411     
 Born           1   3.2331584794393194E-002
 Born           2   8.1316983072664877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2700744448162409     
 Born           1   3.2331584794400153E-002
 Born           2   8.1316983065315721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2686384061085385     
 Born           1   3.2331584794394769E-002
 Born           2   8.1316983064078321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6361774584033970     
 Born           1   3.3328766303198767E-002
 Born           2   8.8186723775231262E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   917.99456647253680     
 Born           1   2.7647451960258772E-002
 Born           2   5.0992209538827250E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1307194299311352     
 Born           1   3.3328766303199996E-002
 Born           2   8.8186723779696684E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6338969897566282     
 Born           1   3.2331584794396441E-002
 Born           2   8.1316983072098490E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2686384061086611     
 Born           1   3.2331584794403082E-002
 Born           2   8.1316983061335615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2700744448161485     
 Born           1   3.2331584794394706E-002
 Born           2   8.1316983060667503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6361774584033824     
 Born           1   3.3328766303201023E-002
 Born           2   8.8186723779645496E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5839876979105956     
 Born           1   3.2331584794397190E-002
 Born           2   8.1316983068350728E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2700744448158332     
 Born           1   3.2331584794397690E-002
 Born           2   8.1316983060830987E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5836751306744610     
 Born           1   3.3328766303203368E-002
 Born           2   8.8186723768218263E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6338969897566411     
 Born           1   3.2331584794393194E-002
 Born           2   8.1316983072664877E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2700744448162409     
 Born           1   3.2331584794400153E-002
 Born           2   8.1316983065315721E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2686384061085385     
 Born           1   3.2331584794394769E-002
 Born           2   8.1316983064078321E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6361774584033970     
 Born           1   3.3328766303198767E-002
 Born           2   8.8186723775231262E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.401101267420024     
 Born           1   2.7832161501930752E-002
 Born           2   5.2000098081291471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1227486755384675     
 Born           1   3.3743262330623171E-002
 Born           2   9.1038342594266695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6899984606934790     
 Born           1   3.2702220027662543E-002
 Born           2   8.3818286983437627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3183498122774839     
 Born           1   3.2702220027670023E-002
 Born           2   8.3818286986885309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3823564871418528     
 Born           1   3.2702220027672112E-002
 Born           2   8.3818286972991082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6923580305200128     
 Born           1   3.3743262330618522E-002
 Born           2   9.1038342589810895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6827957090087242     
 Born           1   3.2702220027671307E-002
 Born           2   8.3818286982696602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3823564871415170     
 Born           1   3.2702220027675200E-002
 Born           2   8.3818286976655807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6824756452677443     
 Born           1   3.3743262330614830E-002
 Born           2   9.1038342583353671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6899984606934852     
 Born           1   3.2702220027668323E-002
 Born           2   8.3818286977419072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3823564871419345     
 Born           1   3.2702220027666977E-002
 Born           2   8.3818286979889006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3183498122773463     
 Born           1   3.2702220027664451E-002
 Born           2   8.3818286977968532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6923580305200270     
 Born           1   3.3743262330617911E-002
 Born           2   9.1038342587778531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   905.09503218943951     
 Born           1   2.7832161501930752E-002
 Born           2   5.2000098081291471E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1227486755384675     
 Born           1   3.3743262330623171E-002
 Born           2   9.1038342594266695E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6899984606934790     
 Born           1   3.2702220027662543E-002
 Born           2   8.3818286983437627E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3183498122774839     
 Born           1   3.2702220027670023E-002
 Born           2   8.3818286986885309E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3823564871418528     
 Born           1   3.2702220027672112E-002
 Born           2   8.3818286972991082E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6923580305200128     
 Born           1   3.3743262330618522E-002
 Born           2   9.1038342589810895E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6827957090087242     
 Born           1   3.2702220027671307E-002
 Born           2   8.3818286982696602E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3823564871415170     
 Born           1   3.2702220027675200E-002
 Born           2   8.3818286976655807E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6824756452677443     
 Born           1   3.3743262330614830E-002
 Born           2   9.1038342583353671E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6899984606934852     
 Born           1   3.2702220027668323E-002
 Born           2   8.3818286977419072E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3823564871419345     
 Born           1   3.2702220027666977E-002
 Born           2   8.3818286979889006E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3183498122773463     
 Born           1   3.2702220027664451E-002
 Born           2   8.3818286977968532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6923580305200270     
 Born           1   3.3743262330617911E-002
 Born           2   9.1038342587778531E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.757131713669722     
 Born           1   2.7947790447141265E-002
 Born           2   5.2925049074496344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.218223565333817     
 Born           1   3.4100895589573250E-002
 Born           2   9.3884536745895693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7434595292353792     
 Born           1   3.3015534320419544E-002
 Born           2   8.6302611392561214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3658928024255474     
 Born           1   3.3015534320431597E-002
 Born           2   8.6302611392895229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4893580339096966     
 Born           1   3.3015534320428669E-002
 Born           2   8.6302611388525190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7458985096300328     
 Born           1   3.4100895589568275E-002
 Born           2   9.3884536742436085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7770911239847633     
 Born           1   3.3015534320431812E-002
 Born           2   8.6302611392982250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4893580339093599     
 Born           1   3.3015534320422250E-002
 Born           2   8.6302611386867499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7767638131994374     
 Born           1   3.4100895589569087E-002
 Born           2   9.3884536753592864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7434595292353925     
 Born           1   3.3015534320425269E-002
 Born           2   8.6302611399946609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4893580339097952     
 Born           1   3.3015534320429918E-002
 Born           2   8.6302611385874302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3658928024254080     
 Born           1   3.3015534320432222E-002
 Born           2   8.6302611398471349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7458985096300514     
 Born           1   3.4100895589576505E-002
 Born           2   9.3884536753024932E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   890.01110948468124     
 Born           1   2.7947790447141265E-002
 Born           2   5.2925049074496344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.218223565333817     
 Born           1   3.4100895589573250E-002
 Born           2   9.3884536745895693E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7434595292353792     
 Born           1   3.3015534320419544E-002
 Born           2   8.6302611392561214E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3658928024255474     
 Born           1   3.3015534320431597E-002
 Born           2   8.6302611392895229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4893580339096966     
 Born           1   3.3015534320428669E-002
 Born           2   8.6302611388525190E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7458985096300328     
 Born           1   3.4100895589568275E-002
 Born           2   9.3884536742436085E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7770911239847633     
 Born           1   3.3015534320431812E-002
 Born           2   8.6302611392982250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4893580339093599     
 Born           1   3.3015534320422250E-002
 Born           2   8.6302611386867499E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7767638131994374     
 Born           1   3.4100895589569087E-002
 Born           2   9.3884536753592864E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7434595292353925     
 Born           1   3.3015534320425269E-002
 Born           2   8.6302611399946609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4893580339097952     
 Born           1   3.3015534320429918E-002
 Born           2   8.6302611385874302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3658928024254080     
 Born           1   3.3015534320432222E-002
 Born           2   8.6302611398471349E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7458985096300514     
 Born           1   3.4100895589576505E-002
 Born           2   9.3884536753024932E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   55.259833586551558     
 Born           1   2.7926580062118744E-002
 Born           2   5.3624427853992836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.359408598627581     
 Born           1   3.4320898602134796E-002
 Born           2   9.6475386598860903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7873520457194410     
 Born           1   3.3193984671332756E-002
 Born           2   8.8541932138156814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4052709681092086     
 Born           1   3.3193984671339258E-002
 Born           2   8.8541932141657120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5772161737496191     
 Born           1   3.3193984671329342E-002
 Born           2   8.8541932137523911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7898641340340262     
 Born           1   3.4320898602141416E-002
 Born           2   9.6475386597191529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8547915973174041     
 Born           1   3.3193984671336267E-002
 Born           2   8.8541932141274966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5772161737492727     
 Born           1   3.3193984671332666E-002
 Born           2   8.8541932135721249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8544581271700036     
 Born           1   3.4320898602145815E-002
 Born           2   9.6475386600009276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7873520457194494     
 Born           1   3.3193984671332340E-002
 Born           2   8.8541932144251264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5772161737497159     
 Born           1   3.3193984671329821E-002
 Born           2   8.8541932142631994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4052709681090563     
 Born           1   3.3193984671321793E-002
 Born           2   8.8541932137157586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7898641340340431     
 Born           1   3.4320898602149860E-002
 Born           2   9.6475386592942473E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   871.13273650996371     
 Born           1   2.7926580062118744E-002
 Born           2   5.3624427853992836E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.359408598627581     
 Born           1   3.4320898602134796E-002
 Born           2   9.6475386598860903E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7873520457194410     
 Born           1   3.3193984671332756E-002
 Born           2   8.8541932138156814E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4052709681092086     
 Born           1   3.3193984671339258E-002
 Born           2   8.8541932141657120E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5772161737496191     
 Born           1   3.3193984671329342E-002
 Born           2   8.8541932137523911E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7898641340340262     
 Born           1   3.4320898602141416E-002
 Born           2   9.6475386597191529E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8547915973174041     
 Born           1   3.3193984671336267E-002
 Born           2   8.8541932141274966E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5772161737492727     
 Born           1   3.3193984671332666E-002
 Born           2   8.8541932135721249E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8544581271700036     
 Born           1   3.4320898602145815E-002
 Born           2   9.6475386600009276E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7873520457194494     
 Born           1   3.3193984671332340E-002
 Born           2   8.8541932144251264E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5772161737497159     
 Born           1   3.3193984671329821E-002
 Born           2   8.8541932142631994E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4052709681090563     
 Born           1   3.3193984671321793E-002
 Born           2   8.8541932137157586E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7898641340340431     
 Born           1   3.4320898602149860E-002
 Born           2   9.6475386592942473E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   62.092091064928887     
 Born           1   2.7694501726389532E-002
 Born           2   5.3931931256903286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.449828010912045     
 Born           1   3.4309922530827069E-002
 Born           2   9.8496085432750420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133347435684346     
 Born           1   3.3148372952554114E-002
 Born           2   9.0250782615372584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4292466573770106     
 Born           1   3.3148372952550936E-002
 Born           2   9.0250782629854720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292399821690013     
 Born           1   3.3148372952553733E-002
 Born           2   9.0250782618925041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8159052458058946     
 Born           1   3.4309922530828540E-002
 Born           2   9.8496085425736553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9013357459392388     
 Born           1   3.3148372952560297E-002
 Born           2   9.0250782619583422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292399821686505     
 Born           1   3.3148372952554628E-002
 Born           2   9.0250782619247252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9009982246647956     
 Born           1   3.4309922530824960E-002
 Born           2   9.8496085430752303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133347435684435     
 Born           1   3.3148372952552095E-002
 Born           2   9.0250782625544068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292399821691053     
 Born           1   3.3148372952553302E-002
 Born           2   9.0250782620838292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4292466573768481     
 Born           1   3.3148372952551269E-002
 Born           2   9.0250782626858785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8159052458059106     
 Born           1   3.4309922530829769E-002
 Born           2   9.8496085420763047E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   846.88173519348504     
 Born           1   2.7694501726389532E-002
 Born           2   5.3931931256903286E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.449828010912045     
 Born           1   3.4309922530827069E-002
 Born           2   9.8496085432750420E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8133347435684346     
 Born           1   3.3148372952554114E-002
 Born           2   9.0250782615372584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4292466573770106     
 Born           1   3.3148372952550936E-002
 Born           2   9.0250782629854720E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6292399821690013     
 Born           1   3.3148372952553733E-002
 Born           2   9.0250782618925041E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8159052458058946     
 Born           1   3.4309922530828540E-002
 Born           2   9.8496085425736553E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9013357459392388     
 Born           1   3.3148372952560297E-002
 Born           2   9.0250782619583422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6292399821686505     
 Born           1   3.3148372952554628E-002
 Born           2   9.0250782619247252E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9009982246647956     
 Born           1   3.4309922530824960E-002
 Born           2   9.8496085430752303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8133347435684435     
 Born           1   3.3148372952552095E-002
 Born           2   9.0250782625544068E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6292399821691053     
 Born           1   3.3148372952553302E-002
 Born           2   9.0250782620838292E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4292466573768481     
 Born           1   3.3148372952551269E-002
 Born           2   9.0250782626858785E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8159052458059106     
 Born           1   3.4309922530829769E-002
 Born           2   9.8496085420763047E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   67.221782459252907     
 Born           1   2.7193515853084042E-002
 Born           2   5.3700468791599050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.367271638642638     
 Born           1   3.3986009655875692E-002
 Born           2   9.9631612275435575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8135848644941239     
 Born           1   3.2801029345548717E-002
 Born           2   9.1145861791120503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4310060737222630     
 Born           1   3.2801029345544505E-002
 Born           2   9.1145861795213868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6297754588503635     
 Born           1   3.2801029345528462E-002
 Born           2   9.1145861793357809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161906028807637     
 Born           1   3.3986009655879668E-002
 Born           2   9.9631612279030843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9030462498813936     
 Born           1   3.2801029345548488E-002
 Born           2   9.1145861793461567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6297754588500082     
 Born           1   3.2801029345537733E-002
 Born           2   9.1145861788476500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9027077591419896     
 Born           1   3.3986009655873319E-002
 Born           2   9.9631612272662795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8135848644941341     
 Born           1   3.2801029345538073E-002
 Born           2   9.1145861784764300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6297754588504727     
 Born           1   3.2801029345537157E-002
 Born           2   9.1145861794790040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4310060737220982     
 Born           1   3.2801029345547850E-002
 Born           2   9.1145861784620806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161906028807793     
 Born           1   3.3986009655871410E-002
 Born           2   9.9631612272758612E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   816.32883938190923     
 Born           1   2.7193515853084042E-002
 Born           2   5.3700468791599050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.367271638642638     
 Born           1   3.3986009655875692E-002
 Born           2   9.9631612275435575E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8135848644941239     
 Born           1   3.2801029345548717E-002
 Born           2   9.1145861791120503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4310060737222630     
 Born           1   3.2801029345544505E-002
 Born           2   9.1145861795213868E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6297754588503635     
 Born           1   3.2801029345528462E-002
 Born           2   9.1145861793357809E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8161906028807637     
 Born           1   3.3986009655879668E-002
 Born           2   9.9631612279030843E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9030462498813936     
 Born           1   3.2801029345548488E-002
 Born           2   9.1145861793461567E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6297754588500082     
 Born           1   3.2801029345537733E-002
 Born           2   9.1145861788476500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9027077591419896     
 Born           1   3.3986009655873319E-002
 Born           2   9.9631612272662795E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8135848644941341     
 Born           1   3.2801029345538073E-002
 Born           2   9.1145861784764300E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6297754588504727     
 Born           1   3.2801029345537157E-002
 Born           2   9.1145861794790040E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4310060737220982     
 Born           1   3.2801029345547850E-002
 Born           2   9.1145861784620806E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8161906028807793     
 Born           1   3.3986009655871410E-002
 Born           2   9.9631612272758612E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.668420871488792     
 Born           1   2.6409456972459638E-002
 Born           2   5.2861574585181783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.000137902618082     
 Born           1   3.3312043258570880E-002
 Born           2   9.9671429074281396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7836761572386171     
 Born           1   3.2117922285093373E-002
 Born           2   9.1041453280258988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4066509743441018     
 Born           1   3.2117922285069010E-002
 Born           2   9.1041453288035943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5699642941778853     
 Born           1   3.2117922285085088E-002
 Born           2   9.1041453283003578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7862881468407497     
 Born           1   3.3312043258578970E-002
 Born           2   9.9671429071623976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8521494504407574     
 Born           1   3.2117922285054626E-002
 Born           2   9.1041453300242108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5699642941775291     
 Born           1   3.2117922285069871E-002
 Born           2   9.1041453285788988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8518136493154511     
 Born           1   3.3312043258569193E-002
 Born           2   9.9671429079273944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7836761572386242     
 Born           1   3.2117922285086566E-002
 Born           2   9.1041453278975441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5699642941779928     
 Born           1   3.2117922285091131E-002
 Born           2   9.1041453277639298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4066509743439304     
 Born           1   3.2117922285086239E-002
 Born           2   9.1041453282746568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7862881468407661     
 Born           1   3.3312043258578852E-002
 Born           2   9.9671429076833541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   779.85489030688814     
 Born           1   2.6409456972459638E-002
 Born           2   5.2861574585181783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.000137902618082     
 Born           1   3.3312043258570880E-002
 Born           2   9.9671429074281396E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7836761572386171     
 Born           1   3.2117922285093373E-002
 Born           2   9.1041453280258988E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4066509743441018     
 Born           1   3.2117922285069010E-002
 Born           2   9.1041453288035943E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5699642941778853     
 Born           1   3.2117922285085088E-002
 Born           2   9.1041453283003578E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7862881468407497     
 Born           1   3.3312043258578970E-002
 Born           2   9.9671429071623976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8521494504407574     
 Born           1   3.2117922285054626E-002
 Born           2   9.1041453300242108E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5699642941775291     
 Born           1   3.2117922285069871E-002
 Born           2   9.1041453285788988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8518136493154511     
 Born           1   3.3312043258569193E-002
 Born           2   9.9671429079273944E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7836761572386242     
 Born           1   3.2117922285086566E-002
 Born           2   9.1041453278975441E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5699642941779928     
 Born           1   3.2117922285091131E-002
 Born           2   9.1041453277639298E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4066509743439304     
 Born           1   3.2117922285086239E-002
 Born           2   9.1041453282746568E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7862881468407661     
 Born           1   3.3312043258578852E-002
 Born           2   9.9671429076833541E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.860477304630479     
 Born           1   2.5389325497752545E-002
 Born           2   5.1469479104952574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.293924306872414     
 Born           1   3.2321533231530600E-002
 Born           2   9.8606685013283494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250091410249708     
 Born           1   3.1133132694973410E-002
 Born           2   8.9936958199544301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573142700651868     
 Born           1   3.1133132694974034E-002
 Born           2   8.9936958193729156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4526070069053905     
 Born           1   3.1133132694968983E-002
 Born           2   8.9936958201082594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7275978771426863     
 Born           1   3.2321533231538135E-002
 Born           2   9.8606685010043518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7510234349646501     
 Born           1   3.1133132694977781E-002
 Born           2   8.9936958188160110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4526070069050325     
 Born           1   3.1133132694978284E-002
 Born           2   8.9936958201402420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7506938619561030     
 Born           1   3.2321533231532855E-002
 Born           2   9.8606685008870059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250091410249788     
 Born           1   3.1133132694971973E-002
 Born           2   8.9936958197243448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4526070069054953     
 Born           1   3.1133132694975543E-002
 Born           2   8.9936958203966884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573142700650136     
 Born           1   3.1133132694975724E-002
 Born           2   8.9936958193374283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7275978771426996     
 Born           1   3.2321533231534222E-002
 Born           2   9.8606685009272014E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   739.41781443600871     
 Born           1   2.5389325497752545E-002
 Born           2   5.1469479104952574E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.293924306872414     
 Born           1   3.2321533231530600E-002
 Born           2   9.8606685013283494E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7250091410249708     
 Born           1   3.1133132694973410E-002
 Born           2   8.9936958199544301E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3573142700651868     
 Born           1   3.1133132694974034E-002
 Born           2   8.9936958193729156E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4526070069053905     
 Born           1   3.1133132694968983E-002
 Born           2   8.9936958201082594E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7275978771426863     
 Born           1   3.2321533231538135E-002
 Born           2   9.8606685010043518E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7510234349646501     
 Born           1   3.1133132694977781E-002
 Born           2   8.9936958188160110E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4526070069050325     
 Born           1   3.1133132694978284E-002
 Born           2   8.9936958201402420E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7506938619561030     
 Born           1   3.2321533231532855E-002
 Born           2   9.8606685008870059E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7250091410249788     
 Born           1   3.1133132694971973E-002
 Born           2   8.9936958197243448E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4526070069054953     
 Born           1   3.1133132694975543E-002
 Born           2   8.9936958203966884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3573142700650136     
 Born           1   3.1133132694975724E-002
 Born           2   8.9936958193374283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7275978771426996     
 Born           1   3.2321533231534222E-002
 Born           2   9.8606685009272014E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.873376186341631     
 Born           1   2.4233455415072436E-002
 Born           2   4.9696550187400189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.276237682534116     
 Born           1   3.1117610658256176E-002
 Born           2   9.6655214539055956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6450889168807703     
 Born           1   2.9947408009197277E-002
 Born           2   8.8037874110721818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2894202183445764     
 Born           1   2.9947408009206724E-002
 Born           2   8.8037874107373883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2927192980121491     
 Born           1   2.9947408009201780E-002
 Born           2   8.8037874105291483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476303936664851     
 Born           1   3.1117610658258684E-002
 Born           2   9.6655214544017320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6126985846796922     
 Born           1   2.9947408009204257E-002
 Born           2   8.8037874108302529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2927192980117983     
 Born           1   2.9947408009204798E-002
 Born           2   8.8037874111094038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6123779135762533     
 Born           1   3.1117610658254115E-002
 Born           2   9.6655214547784827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6450889168807779     
 Born           1   2.9947408009199806E-002
 Born           2   8.8037874109534101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2927192980122584     
 Born           1   2.9947408009204517E-002
 Born           2   8.8037874104984518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2894202183444028     
 Born           1   2.9947408009199941E-002
 Born           2   8.8037874108283298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476303936664980     
 Born           1   3.1117610658253771E-002
 Born           2   9.6655214546501864E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   698.12300281794433     
 Born           1   2.4233455415072436E-002
 Born           2   4.9696550187400189E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.276237682534116     
 Born           1   3.1117610658256176E-002
 Born           2   9.6655214539055956E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6450889168807703     
 Born           1   2.9947408009197277E-002
 Born           2   8.8037874110721818E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2894202183445764     
 Born           1   2.9947408009206724E-002
 Born           2   8.8037874107373883E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2927192980121491     
 Born           1   2.9947408009201780E-002
 Born           2   8.8037874105291483E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6476303936664851     
 Born           1   3.1117610658258684E-002
 Born           2   9.6655214544017320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6126985846796922     
 Born           1   2.9947408009204257E-002
 Born           2   8.8037874108302529E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2927192980117983     
 Born           1   2.9947408009204798E-002
 Born           2   8.8037874111094038E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6123779135762533     
 Born           1   3.1117610658254115E-002
 Born           2   9.6655214547784827E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6450889168807779     
 Born           1   2.9947408009199806E-002
 Born           2   8.8037874109534101E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2927192980122584     
 Born           1   2.9947408009204517E-002
 Born           2   8.8037874104984518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2894202183444028     
 Born           1   2.9947408009199941E-002
 Born           2   8.8037874108283298E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6476303936664980     
 Born           1   3.1117610658253771E-002
 Born           2   9.6655214546501864E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   58.364824593799867     
 Born           1   2.3065685386934577E-002
 Born           2   4.7779964682165453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.030997075621848     
 Born           1   2.9843350436659304E-002
 Born           2   9.4193193694005047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5552933171502801     
 Born           1   2.8699247999147776E-002
 Born           2   8.5691931740856009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2127692712835207     
 Born           1   2.8699247999150062E-002
 Born           2   8.5691931736496974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1130666053140965     
 Born           1   2.8699247999137329E-002
 Born           2   8.5691931740967831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577733018270061     
 Born           1   2.9843350436660414E-002
 Born           2   9.4193193701688313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4569788607060756     
 Born           1   2.8699247999159214E-002
 Born           2   8.5691931736834879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1130666053137563     
 Born           1   2.8699247999147436E-002
 Born           2   8.5691931733784151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4566684162885073     
 Born           1   2.9843350436669313E-002
 Born           2   9.4193193698736627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5552933171502894     
 Born           1   2.8699247999148365E-002
 Born           2   8.5691931737021321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1130666053142013     
 Born           1   2.8699247999143924E-002
 Born           2   8.5691931733914716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2127692712833480     
 Born           1   2.8699247999153531E-002
 Born           2   8.5691931736957394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5577733018270155     
 Born           1   2.9843350436674205E-002
 Born           2   9.4193193693923786E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   659.30860833936549     
 Born           1   2.3065685386934577E-002
 Born           2   4.7779964682165453E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.030997075621848     
 Born           1   2.9843350436659304E-002
 Born           2   9.4193193694005047E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5552933171502801     
 Born           1   2.8699247999147776E-002
 Born           2   8.5691931740856009E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2127692712835207     
 Born           1   2.8699247999150062E-002
 Born           2   8.5691931736496974E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1130666053140965     
 Born           1   2.8699247999137329E-002
 Born           2   8.5691931740967831E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5577733018270061     
 Born           1   2.9843350436660414E-002
 Born           2   9.4193193701688313E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4569788607060756     
 Born           1   2.8699247999159214E-002
 Born           2   8.5691931736834879E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1130666053137563     
 Born           1   2.8699247999147436E-002
 Born           2   8.5691931733784151E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4566684162885073     
 Born           1   2.9843350436669313E-002
 Born           2   9.4193193698736627E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5552933171502894     
 Born           1   2.8699247999148365E-002
 Born           2   8.5691931737021321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1130666053142013     
 Born           1   2.8699247999143924E-002
 Born           2   8.5691931733914716E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2127692712833480     
 Born           1   2.8699247999153531E-002
 Born           2   8.5691931736957394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5577733018270155     
 Born           1   2.9843350436674205E-002
 Born           2   9.4193193693923786E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   50.259768980235307     
 Born           1   2.2000597609124446E-002
 Born           2   4.5954905164605725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.673167705662664     
 Born           1   2.8642369555250600E-002
 Born           2   9.1640037928731997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4675944452739809     
 Born           1   2.7526934779368392E-002
 Born           2   8.3283649910424396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1377053733038345     
 Born           1   2.7526934779381524E-002
 Born           2   8.3283649906988166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9376041616334350     
 Born           1   2.7526934779371064E-002
 Born           2   8.3283649912001192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4700097309678992     
 Born           1   2.8642369555239036E-002
 Born           2   9.1640037930902245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3047283435879748     
 Born           1   2.7526934779370557E-002
 Born           2   8.3283649912829739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9376041616331108     
 Born           1   2.7526934779372968E-002
 Born           2   8.3283649913034192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3044280113872082     
 Born           1   2.8642369555250111E-002
 Born           2   9.1640037929466530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4675944452739884     
 Born           1   2.7526934779374981E-002
 Born           2   8.3283649910295240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9376041616335442     
 Born           1   2.7526934779371421E-002
 Born           2   8.3283649911456475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1377053733036604     
 Born           1   2.7526934779375362E-002
 Born           2   8.3283649905551978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4700097309679037     
 Born           1   2.8642369555251904E-002
 Born           2   9.1640037927229184E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   625.71302780129145     
 Born           1   2.2000597609124446E-002
 Born           2   4.5954905164605725E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.673167705662664     
 Born           1   2.8642369555250600E-002
 Born           2   9.1640037928731997E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4675944452739809     
 Born           1   2.7526934779368392E-002
 Born           2   8.3283649910424396E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1377053733038345     
 Born           1   2.7526934779381524E-002
 Born           2   8.3283649906988166E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9376041616334350     
 Born           1   2.7526934779371064E-002
 Born           2   8.3283649912001192E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4700097309678992     
 Born           1   2.8642369555239036E-002
 Born           2   9.1640037930902245E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3047283435879748     
 Born           1   2.7526934779370557E-002
 Born           2   8.3283649912829739E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9376041616331108     
 Born           1   2.7526934779372968E-002
 Born           2   8.3283649913034192E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3044280113872082     
 Born           1   2.8642369555250111E-002
 Born           2   9.1640037929466530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4675944452739884     
 Born           1   2.7526934779374981E-002
 Born           2   8.3283649910295240E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9376041616335442     
 Born           1   2.7526934779371421E-002
 Born           2   8.3283649911456475E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1377053733036604     
 Born           1   2.7526934779375362E-002
 Born           2   8.3283649905551978E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4700097309679037     
 Born           1   2.8642369555251904E-002
 Born           2   9.1640037927229184E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   41.411210283514571     
 Born           1   2.1124343393618496E-002
 Born           2   4.4409780291505164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.307634929335114     
 Born           1   2.7630967737923642E-002
 Born           2   8.9363024536322916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3920576189697469     
 Born           1   2.6541932872267682E-002
 Born           2   8.1147903089269139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0729448713338980     
 Born           1   2.6541932872271030E-002
 Born           2   8.1147903086118000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7864723385188741     
 Born           1   2.6541932872273469E-002
 Born           2   8.1147903083643498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3944147348968858     
 Born           1   2.7630967737925814E-002
 Born           2   8.9363024540660077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1735043362751787     
 Born           1   2.6541932872269976E-002
 Born           2   8.1147903086635070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7864723385185526     
 Born           1   2.6541932872270892E-002
 Born           2   8.1147903089972759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1732127793409122     
 Born           1   2.7630967737918413E-002
 Born           2   8.9363024538301287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3920576189697478     
 Born           1   2.6541932872268005E-002
 Born           2   8.1147903088509601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7864723385189647     
 Born           1   2.6541932872269292E-002
 Born           2   8.1147903083753301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0729448713337231     
 Born           1   2.6541932872265368E-002
 Born           2   8.1147903092009704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3944147348968965     
 Born           1   2.7630967737923968E-002
 Born           2   8.9363024536004743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   599.11516964752195     
 Born           1   2.1124343393618496E-002
 Born           2   4.4409780291505164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.307634929335114     
 Born           1   2.7630967737923642E-002
 Born           2   8.9363024536322916E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3920576189697469     
 Born           1   2.6541932872267682E-002
 Born           2   8.1147903089269139E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0729448713338980     
 Born           1   2.6541932872271030E-002
 Born           2   8.1147903086118000E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7864723385188741     
 Born           1   2.6541932872273469E-002
 Born           2   8.1147903083643498E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3944147348968858     
 Born           1   2.7630967737925814E-002
 Born           2   8.9363024540660077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1735043362751787     
 Born           1   2.6541932872269976E-002
 Born           2   8.1147903086635070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7864723385185526     
 Born           1   2.6541932872270892E-002
 Born           2   8.1147903089972759E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1732127793409122     
 Born           1   2.7630967737918413E-002
 Born           2   8.9363024538301287E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3920576189697478     
 Born           1   2.6541932872268005E-002
 Born           2   8.1147903088509601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7864723385189647     
 Born           1   2.6541932872269292E-002
 Born           2   8.1147903083753301E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0729448713337231     
 Born           1   2.6541932872265368E-002
 Born           2   8.1147903092009704E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3944147348968965     
 Born           1   2.7630967737923968E-002
 Born           2   8.9363024536004743E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   32.409862765921574     
 Born           1   2.0491676316095792E-002
 Born           2   4.3272964504121537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.011686107283145     
 Born           1   2.6888943886969094E-002
 Born           2   8.7632818619551626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3358438281101792     
 Born           1   2.5820359001464854E-002
 Born           2   7.9530356246473882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0247018962001109     
 Born           1   2.5820359001469655E-002
 Born           2   7.9530356247457958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6740003439355196     
 Born           1   2.5820359001464094E-002
 Born           2   7.9530356243910652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3381565316926776     
 Born           1   2.6888943886969448E-002
 Born           2   8.7632818624607830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0758085403725035     
 Born           1   2.5820359001462432E-002
 Born           2   7.9530356250026609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6740003439352158     
 Born           1   2.5820359001461995E-002
 Born           2   7.9530356245916670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0755235439616486     
 Born           1   2.6888943886963609E-002
 Born           2   8.7632818622878581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3358438281101819     
 Born           1   2.5820359001466446E-002
 Born           2   7.9530356241502639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6740003439356155     
 Born           1   2.5820359001460409E-002
 Born           2   7.9530356246549302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0247018961999386     
 Born           1   2.5820359001463521E-002
 Born           2   7.9530356240733601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3381565316926829     
 Born           1   2.6888943886966471E-002
 Born           2   8.7632818619824289E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   580.42631173240568     
 Born           1   2.0491676316095792E-002
 Born           2   4.3272964504121537E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.011686107283145     
 Born           1   2.6888943886969094E-002
 Born           2   8.7632818619551626E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3358438281101792     
 Born           1   2.5820359001464854E-002
 Born           2   7.9530356246473882E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0247018962001109     
 Born           1   2.5820359001469655E-002
 Born           2   7.9530356247457958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6740003439355196     
 Born           1   2.5820359001464094E-002
 Born           2   7.9530356243910652E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3381565316926776     
 Born           1   2.6888943886969448E-002
 Born           2   8.7632818624607830E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0758085403725035     
 Born           1   2.5820359001462432E-002
 Born           2   7.9530356250026609E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6740003439352158     
 Born           1   2.5820359001461995E-002
 Born           2   7.9530356245916670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0755235439616486     
 Born           1   2.6888943886963609E-002
 Born           2   8.7632818622878581E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3358438281101819     
 Born           1   2.5820359001466446E-002
 Born           2   7.9530356241502639E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6740003439356155     
 Born           1   2.5820359001460409E-002
 Born           2   7.9530356246549302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0247018961999386     
 Born           1   2.5820359001463521E-002
 Born           2   7.9530356240733601E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3381565316926829     
 Born           1   2.6888943886966471E-002
 Born           2   8.7632818619824289E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.562739327660612     
 Born           1   2.0132309512648425E-002
 Born           2   4.2619926957125092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.833285581016348     
 Born           1   2.6463325737273117E-002
 Born           2   8.6620384131822902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033318473992646     
 Born           1   2.5406839311182313E-002
 Born           2   7.8585554809875471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9967838296070985     
 Born           1   2.5406839311185349E-002
 Born           2   7.8585554812077079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6089503246542689     
 Born           1   2.5406839311183756E-002
 Born           2   7.8585554810035771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3056184934138302     
 Born           1   2.6463325737274983E-002
 Born           2   8.6620384132169928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0192916607998574     
 Born           1   2.5406839311178920E-002
 Born           2   7.8585554809788708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6089503246539474     
 Born           1   2.5406839311179024E-002
 Born           2   7.8585554811390969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0190104686819197     
 Born           1   2.6463325737277582E-002
 Born           2   8.6620384137158505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033318473992717     
 Born           1   2.5406839311187986E-002
 Born           2   7.8585554807944724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6089503246543568     
 Born           1   2.5406839311183892E-002
 Born           2   7.8585554809385222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9967838296069313     
 Born           1   2.5406839311183232E-002
 Born           2   7.8585554805608282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3056184934138400     
 Born           1   2.6463325737269717E-002
 Born           2   8.6620384137462542E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   569.99043358445749     
 Born           1   2.0132309512648425E-002
 Born           2   4.2619926957125092E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.833285581016348     
 Born           1   2.6463325737273117E-002
 Born           2   8.6620384131822902E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3033318473992646     
 Born           1   2.5406839311182313E-002
 Born           2   7.8585554809875471E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9967838296070985     
 Born           1   2.5406839311185349E-002
 Born           2   7.8585554812077079E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6089503246542689     
 Born           1   2.5406839311183756E-002
 Born           2   7.8585554810035771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3056184934138302     
 Born           1   2.6463325737274983E-002
 Born           2   8.6620384132169928E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0192916607998574     
 Born           1   2.5406839311178920E-002
 Born           2   7.8585554809788708E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6089503246539474     
 Born           1   2.5406839311179024E-002
 Born           2   7.8585554811390969E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0190104686819197     
 Born           1   2.6463325737277582E-002
 Born           2   8.6620384137158505E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3033318473992717     
 Born           1   2.5406839311187986E-002
 Born           2   7.8585554807944724E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6089503246543568     
 Born           1   2.5406839311183892E-002
 Born           2   7.8585554809385222E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9967838296069313     
 Born           1   2.5406839311183232E-002
 Born           2   7.8585554805608282E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3056184934138400     
 Born           1   2.6463325737269717E-002
 Born           2   8.6620384137462542E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.632216594553299     
 Born           1   1.8756744115248927E-002
 Born           2   4.0074883197535685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.092674709428161     
 Born           1   2.4808112157986392E-002
 Born           2   8.2562086932623521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1752577904406745     
 Born           1   2.3800958147061627E-002
 Born           2   7.4808402564194822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8867101350578690     
 Born           1   2.3800958147055871E-002
 Born           2   7.4808402562404858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3526973371625406     
 Born           1   2.3800958147060524E-002
 Born           2   7.4808402562798003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1774395639849784     
 Born           1   2.4808112157988761E-002
 Born           2   8.2562086931281536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7965762205564397     
 Born           1   2.3800958147058855E-002
 Born           2   7.4808402568603797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3526973371622502     
 Born           1   2.3800958147060850E-002
 Born           2   7.4808402564647612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7963100741139697     
 Born           1   2.4808112157985302E-002
 Born           2   8.2562086933097250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1752577904406789     
 Born           1   2.3800958147058019E-002
 Born           2   7.4808402565502573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3526973371626410     
 Born           1   2.3800958147060024E-002
 Born           2   7.4808402564517060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8867101350577065     
 Born           1   2.3800958147055670E-002
 Born           2   7.4808402566819811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1774395639849913     
 Born           1   2.4808112157982024E-002
 Born           2   8.2562086935570857E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   531.17942310404737     
 Born           1   1.8756744115248927E-002
 Born           2   4.0074883197535685E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.092674709428161     
 Born           1   2.4808112157986392E-002
 Born           2   8.2562086932623521E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1752577904406745     
 Born           1   2.3800958147061627E-002
 Born           2   7.4808402564194822E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8867101350578690     
 Born           1   2.3800958147055871E-002
 Born           2   7.4808402562404858E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3526973371625406     
 Born           1   2.3800958147060524E-002
 Born           2   7.4808402562798003E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1774395639849784     
 Born           1   2.4808112157988761E-002
 Born           2   8.2562086931281536E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7965762205564397     
 Born           1   2.3800958147058855E-002
 Born           2   7.4808402568603797E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3526973371622502     
 Born           1   2.3800958147060850E-002
 Born           2   7.4808402564647612E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7963100741139697     
 Born           1   2.4808112157985302E-002
 Born           2   8.2562086933097250E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1752577904406789     
 Born           1   2.3800958147058019E-002
 Born           2   7.4808402565502573E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3526973371626410     
 Born           1   2.3800958147060024E-002
 Born           2   7.4808402564517060E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8867101350577065     
 Born           1   2.3800958147055670E-002
 Born           2   7.4808402566819811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1774395639849913     
 Born           1   2.4808112157982024E-002
 Born           2   8.2562086935570857E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.68566786160872     
 Born           1   1.4433529527666517E-002
 Born           2   3.1637269856756606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3712670195900749     
 Born           1   1.9356530272466657E-002
 Born           2   6.8119438316919343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7384170568944028     
 Born           1   1.8533872949193893E-002
 Born           2   6.1449892839078048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5104265374476160     
 Born           1   1.8533872949194837E-002
 Born           2   6.1449892837970549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4786386986949545     
 Born           1   1.8533872949193606E-002
 Born           2   6.1449892839451258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7402216627671263     
 Born           1   1.9356530272470491E-002
 Born           2   6.8119438313443459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0362398315022747     
 Born           1   1.8533872949196950E-002
 Born           2   6.1449892835117864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4786386986947129     
 Born           1   1.8533872949192915E-002
 Born           2   6.1449892835583421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0360255224733930     
 Born           1   1.9356530272463934E-002
 Born           2   6.8119438316557233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7384170568944066     
 Born           1   1.8533872949194521E-002
 Born           2   6.1449892835676283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4786386986950442     
 Born           1   1.8533872949192655E-002
 Born           2   6.1449892838225960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5104265374474819     
 Born           1   1.8533872949195070E-002
 Born           2   6.1449892835981025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7402216627671299     
 Born           1   1.9356530272466841E-002
 Born           2   6.8119438315845604E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.44754794086595     
 Born           1   1.4433529527666517E-002
 Born           2   3.1637269856756606E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3712670195900749     
 Born           1   1.9356530272466657E-002
 Born           2   6.8119438316919343E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7384170568944028     
 Born           1   1.8533872949193893E-002
 Born           2   6.1449892839078048E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5104265374476160     
 Born           1   1.8533872949194837E-002
 Born           2   6.1449892837970549E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4786386986949545     
 Born           1   1.8533872949193606E-002
 Born           2   6.1449892839451258E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7402216627671263     
 Born           1   1.9356530272470491E-002
 Born           2   6.8119438313443459E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0362398315022747     
 Born           1   1.8533872949196950E-002
 Born           2   6.1449892835117864E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4786386986947129     
 Born           1   1.8533872949192915E-002
 Born           2   6.1449892835583421E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0360255224733930     
 Born           1   1.9356530272463934E-002
 Born           2   6.8119438316557233E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7384170568944066     
 Born           1   1.8533872949194521E-002
 Born           2   6.1449892835676283E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4786386986950442     
 Born           1   1.8533872949192655E-002
 Born           2   6.1449892838225960E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5104265374474819     
 Born           1   1.8533872949195070E-002
 Born           2   6.1449892835981025E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7402216627671299     
 Born           1   1.9356530272466841E-002
 Born           2   6.8119438315845604E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.414990607818083     
 Born           1   1.0919393033275946E-002
 Born           2   2.4188203272603908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9276790150463912     
 Born           1   1.4620917874345645E-002
 Born           2   5.4401009972295250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3412166285037637     
 Born           1   1.3987384736094392E-002
 Born           2   4.8836842027882740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1674277276245244     
 Born           1   1.3987384736097277E-002
 Born           2   4.8836842028617369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6838747048440736     
 Born           1   1.3987384736097562E-002
 Born           2   4.8836842024411050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3426581015540751     
 Born           1   1.4620917874345135E-002
 Born           2   5.4401009972284618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3441951951771216     
 Born           1   1.3987384736094425E-002
 Born           2   4.8836842024076357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6838747048438809     
 Born           1   1.3987384736095093E-002
 Born           2   4.8836842027796302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3440285527621869     
 Born           1   1.4620917874347003E-002
 Born           2   5.4401009974266865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3412166285037634     
 Born           1   1.3987384736096474E-002
 Born           2   4.8836842027543988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6838747048441509     
 Born           1   1.3987384736097353E-002
 Born           2   4.8836842026111201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1674277276244100     
 Born           1   1.3987384736091429E-002
 Born           2   4.8836842029156251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3426581015540755     
 Born           1   1.4620917874343803E-002
 Born           2   5.4401009973426161E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.50432361124621     
 Born           1   1.0919393033275946E-002
 Born           2   2.4188203272603908E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9276790150463912     
 Born           1   1.4620917874345645E-002
 Born           2   5.4401009972295250E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3412166285037637     
 Born           1   1.3987384736094392E-002
 Born           2   4.8836842027882740E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1674277276245244     
 Born           1   1.3987384736097277E-002
 Born           2   4.8836842028617369E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6838747048440736     
 Born           1   1.3987384736097562E-002
 Born           2   4.8836842024411050E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3426581015540751     
 Born           1   1.4620917874345135E-002
 Born           2   5.4401009972284618E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3441951951771216     
 Born           1   1.3987384736094425E-002
 Born           2   4.8836842024076357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6838747048438809     
 Born           1   1.3987384736095093E-002
 Born           2   4.8836842027796302E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3440285527621869     
 Born           1   1.4620917874347003E-002
 Born           2   5.4401009974266865E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3412166285037634     
 Born           1   1.3987384736096474E-002
 Born           2   4.8836842027543988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6838747048441509     
 Born           1   1.3987384736097353E-002
 Born           2   4.8836842026111201E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1674277276244100     
 Born           1   1.3987384736091429E-002
 Born           2   4.8836842029156251E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3426581015540755     
 Born           1   1.4620917874343803E-002
 Born           2   5.4401009973426161E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.527418416328597     
 Born           1   1.0093837717267346E-002
 Born           2   2.3067926834509224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1139279981909800     
 Born           1   1.3733809060871585E-002
 Born           2   5.3282090316006141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2886928202636132     
 Born           1   1.3105253564948778E-002
 Born           2   4.7723268043555678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1230726334555026     
 Born           1   1.3105253564949668E-002
 Born           2   4.7723268042894945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5788047102600098     
 Born           1   1.3105253564947563E-002
 Born           2   4.7723268043066289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2901119149484617     
 Born           1   1.3733809060868688E-002
 Born           2   5.3282090320732280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2534515881553374     
 Born           1   1.3105253564952126E-002
 Born           2   4.7723268040884197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5788047102598246     
 Born           1   1.3105253564949973E-002
 Born           2   4.7723268043956317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2532906156869745     
 Born           1   1.3733809060870185E-002
 Born           2   5.3282090316448807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2886928202636239     
 Born           1   1.3105253564949055E-002
 Born           2   4.7723268041764447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5788047102600795     
 Born           1   1.3105253564947508E-002
 Born           2   4.7723268044926380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1230726334553824     
 Born           1   1.3105253564947433E-002
 Born           2   4.7723268040752087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2901119149484632     
 Born           1   1.3733809060868712E-002
 Born           2   5.3282090321438448E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.58868822956862     
 Born           1   1.0093837717267346E-002
 Born           2   2.3067926834509224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1139279981909800     
 Born           1   1.3733809060871585E-002
 Born           2   5.3282090316006141E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2886928202636132     
 Born           1   1.3105253564948778E-002
 Born           2   4.7723268043555678E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1230726334555026     
 Born           1   1.3105253564949668E-002
 Born           2   4.7723268042894945E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5788047102600098     
 Born           1   1.3105253564947563E-002
 Born           2   4.7723268043066289E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2901119149484617     
 Born           1   1.3733809060868688E-002
 Born           2   5.3282090320732280E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2534515881553374     
 Born           1   1.3105253564952126E-002
 Born           2   4.7723268040884197E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5788047102598246     
 Born           1   1.3105253564949973E-002
 Born           2   4.7723268043956317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2532906156869745     
 Born           1   1.3733809060870185E-002
 Born           2   5.3282090316448807E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2886928202636239     
 Born           1   1.3105253564949055E-002
 Born           2   4.7723268041764447E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5788047102600795     
 Born           1   1.3105253564947508E-002
 Born           2   4.7723268044926380E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1230726334553824     
 Born           1   1.3105253564947433E-002
 Born           2   4.7723268040752087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2901119149484632     
 Born           1   1.3733809060868712E-002
 Born           2   5.3282090321438448E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.073073183911887     
 Born           1   9.7037028579399914E-003
 Born           2   2.3860191571845202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6179933677287277     
 Born           1   1.3822883308920054E-002
 Born           2   5.6967263621002332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3491215218575050     
 Born           1   1.3112531914591222E-002
 Born           2   5.0918225608692863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1775957542742905     
 Born           1   1.3112531914592076E-002
 Born           2   5.0918225607023144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6997769659349422     
 Born           1   1.3112531914591002E-002
 Born           2   5.0918225607130494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3506554655340473     
 Born           1   1.3822883308919785E-002
 Born           2   5.6967263621170383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3605447272883806     
 Born           1   1.3112531914592303E-002
 Born           2   5.0918225607932038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6997769659347393     
 Born           1   1.3112531914593705E-002
 Born           2   5.0918225606908551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3603750250775124     
 Born           1   1.3822883308919653E-002
 Born           2   5.6967263622318181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3491215218575008     
 Born           1   1.3112531914591488E-002
 Born           2   5.0918225607465499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6997769659350030     
 Born           1   1.3112531914589890E-002
 Born           2   5.0918225607847870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1775957542741480     
 Born           1   1.3112531914591698E-002
 Born           2   5.0918225604562642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3506554655340510     
 Born           1   1.3822883308918826E-002
 Born           2   5.6967263619606083E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.36575642453812     
 Born           1   9.7037028579399914E-003
 Born           2   2.3860191571845202E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6179933677287277     
 Born           1   1.3822883308920054E-002
 Born           2   5.6967263621002332E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3491215218575050     
 Born           1   1.3112531914591222E-002
 Born           2   5.0918225608692863E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1775957542742905     
 Born           1   1.3112531914592076E-002
 Born           2   5.0918225607023144E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6997769659349422     
 Born           1   1.3112531914591002E-002
 Born           2   5.0918225607130494E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3506554655340473     
 Born           1   1.3822883308919785E-002
 Born           2   5.6967263621170383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3605447272883806     
 Born           1   1.3112531914592303E-002
 Born           2   5.0918225607932038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6997769659347393     
 Born           1   1.3112531914593705E-002
 Born           2   5.0918225606908551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3603750250775124     
 Born           1   1.3822883308919653E-002
 Born           2   5.6967263622318181E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3491215218575008     
 Born           1   1.3112531914591488E-002
 Born           2   5.0918225607465499E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6997769659350030     
 Born           1   1.3112531914589890E-002
 Born           2   5.0918225607847870E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1775957542741480     
 Born           1   1.3112531914591698E-002
 Born           2   5.0918225604562642E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3506554655340510     
 Born           1   1.3822883308918826E-002
 Born           2   5.6967263619606083E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.292767454865199     
 Born           1   9.2473056726344594E-003
 Born           2   2.4737259689957256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.375633657114102     
 Born           1   1.3932355507496183E-002
 Born           2   6.0954052572645625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160507646590961     
 Born           1   1.3128455468881969E-002
 Born           2   5.4382219015565038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2378683374428459     
 Born           1   1.3128455468883943E-002
 Born           2   5.4382219018446339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337597447838481     
 Born           1   1.3128455468881662E-002
 Born           2   5.4382219017426864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4177089971613646     
 Born           1   1.3932355507497895E-002
 Born           2   6.0954052567482776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4790706101579980     
 Born           1   1.3128455468884333E-002
 Born           2   5.4382219012721243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337597447836389     
 Born           1   1.3128455468880763E-002
 Born           2   5.4382219016683487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4788913118799303     
 Born           1   1.3932355507499364E-002
 Born           2   6.0954052572686079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160507646590994     
 Born           1   1.3128455468880276E-002
 Born           2   5.4382219015953304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8337597447839369     
 Born           1   1.3128455468881755E-002
 Born           2   5.4382219017607594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2378683374426962     
 Born           1   1.3128455468881245E-002
 Born           2   5.4382219017388937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4177089971613710     
 Born           1   1.3932355507495785E-002
 Born           2   6.0954052573504943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.31702859249668     
 Born           1   9.2473056726344594E-003
 Born           2   2.4737259689957256E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.375633657114102     
 Born           1   1.3932355507496183E-002
 Born           2   6.0954052572645625E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4160507646590961     
 Born           1   1.3128455468881969E-002
 Born           2   5.4382219015565038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2378683374428459     
 Born           1   1.3128455468883943E-002
 Born           2   5.4382219018446339E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8337597447838481     
 Born           1   1.3128455468881662E-002
 Born           2   5.4382219017426864E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4177089971613646     
 Born           1   1.3932355507497895E-002
 Born           2   6.0954052567482776E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4790706101579980     
 Born           1   1.3128455468884333E-002
 Born           2   5.4382219012721243E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8337597447836389     
 Born           1   1.3128455468880763E-002
 Born           2   5.4382219016683487E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4788913118799303     
 Born           1   1.3932355507499364E-002
 Born           2   6.0954052572686079E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4160507646590994     
 Born           1   1.3128455468880276E-002
 Born           2   5.4382219015953304E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8337597447839369     
 Born           1   1.3128455468881755E-002
 Born           2   5.4382219017607594E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2378683374426962     
 Born           1   1.3128455468881245E-002
 Born           2   5.4382219017388937E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4177089971613710     
 Born           1   1.3932355507495785E-002
 Born           2   6.0954052573504943E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   51.234059055406526     
 Born           1   8.7366529943003046E-003
 Born           2   2.5655769476867794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.329365959551659     
 Born           1   1.4059057508076322E-002
 Born           2   6.5053290800521482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4863345830049486     
 Born           1   1.3153802719338463E-002
 Born           2   5.7950689492066054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3010495957611217     
 Born           1   1.3153802719337625E-002
 Born           2   5.7950689496176638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9744550664085505     
 Born           1   1.3153802719339755E-002
 Born           2   5.7950689490252509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881204954010969     
 Born           1   1.4059057508075281E-002
 Born           2   6.5053290795871123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6034520554815863     
 Born           1   1.3153802719340907E-002
 Born           2   5.7950689497829802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9744550664083116     
 Born           1   1.3153802719341150E-002
 Born           2   5.7950689495956341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6032627507424295     
 Born           1   1.4059057508072471E-002
 Born           2   6.5053290801319604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4863345830049550     
 Born           1   1.3153802719341252E-002
 Born           2   5.7950689489743822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9744550664086615     
 Born           1   1.3153802719337550E-002
 Born           2   5.7950689494431709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3010495957609687     
 Born           1   1.3153802719334310E-002
 Born           2   5.7950689493240123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881204954010974     
 Born           1   1.4059057508075902E-002
 Born           2   6.5053290794182694E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   255.25970247947777     
 Born           1   8.7366529943003046E-003
 Born           2   2.5655769476867794E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.329365959551659     
 Born           1   1.4059057508076322E-002
 Born           2   6.5053290800521482E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4863345830049486     
 Born           1   1.3153802719338463E-002
 Born           2   5.7950689492066054E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3010495957611217     
 Born           1   1.3153802719337625E-002
 Born           2   5.7950689496176638E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9744550664085505     
 Born           1   1.3153802719339755E-002
 Born           2   5.7950689490252509E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4881204954010969     
 Born           1   1.4059057508075281E-002
 Born           2   6.5053290795871123E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6034520554815863     
 Born           1   1.3153802719340907E-002
 Born           2   5.7950689497829802E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9744550664083116     
 Born           1   1.3153802719341150E-002
 Born           2   5.7950689495956341E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6032627507424295     
 Born           1   1.4059057508072471E-002
 Born           2   6.5053290801319604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4863345830049550     
 Born           1   1.3153802719341252E-002
 Born           2   5.7950689489743822E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9744550664086615     
 Born           1   1.3153802719337550E-002
 Born           2   5.7950689494431709E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3010495957609687     
 Born           1   1.3153802719334310E-002
 Born           2   5.7950689493240123E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4881204954010974     
 Born           1   1.4059057508075902E-002
 Born           2   6.5053290794182694E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   57.563737571994274     
 Born           1   8.2125855999732201E-003
 Born           2   2.6533229859703403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.322345031154676     
 Born           1   1.4192454951791982E-002
 Born           2   6.8918443898283819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5538216035776513     
 Born           1   1.3187208505838585E-002
 Born           2   6.1320719784605483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3616210195589440     
 Born           1   1.3187208505843449E-002
 Born           2   6.1320719775079547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1095492817358483     
 Born           1   1.3187208505840205E-002
 Born           2   6.1320719776784455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5557276850990207     
 Born           1   1.4192454951793531E-002
 Born           2   6.8918443896555994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7228113575518567     
 Born           1   1.3187208505837952E-002
 Born           2   6.1320719787010948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1095492817355952     
 Born           1   1.3187208505839083E-002
 Born           2   6.1320719784151270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7226125048249750     
 Born           1   1.4192454951793481E-002
 Born           2   6.8918443900862201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5538216035776558     
 Born           1   1.3187208505841838E-002
 Born           2   6.1320719782295645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1095492817359447     
 Born           1   1.3187208505842254E-002
 Born           2   6.1320719776628384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3616210195587721     
 Born           1   1.3187208505838361E-002
 Born           2   6.1320719783241652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5557276850990149     
 Born           1   1.4192454951796489E-002
 Born           2   6.8918443900544909E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   258.85044157048759     
 Born           1   8.2125855999732201E-003
 Born           2   2.6533229859703403E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.322345031154676     
 Born           1   1.4192454951791982E-002
 Born           2   6.8918443898283819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5538216035776513     
 Born           1   1.3187208505838585E-002
 Born           2   6.1320719784605483E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3616210195589440     
 Born           1   1.3187208505843449E-002
 Born           2   6.1320719775079547E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1095492817358483     
 Born           1   1.3187208505840205E-002
 Born           2   6.1320719776784455E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5557276850990207     
 Born           1   1.4192454951793531E-002
 Born           2   6.8918443896555994E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7228113575518567     
 Born           1   1.3187208505837952E-002
 Born           2   6.1320719787010948E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1095492817355952     
 Born           1   1.3187208505839083E-002
 Born           2   6.1320719784151270E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7226125048249750     
 Born           1   1.4192454951793481E-002
 Born           2   6.8918443900862201E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5538216035776558     
 Born           1   1.3187208505841838E-002
 Born           2   6.1320719782295645E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1095492817359447     
 Born           1   1.3187208505842254E-002
 Born           2   6.1320719776628384E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3616210195587721     
 Born           1   1.3187208505838361E-002
 Born           2   6.1320719783241652E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5557276850990149     
 Born           1   1.4192454951796489E-002
 Born           2   6.8918443900544909E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   63.587977607001790     
 Born           1   7.7576816183949331E-003
 Born           2   2.7247559284848911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.074513909137377     
 Born           1   1.4312345912110261E-002
 Born           2   7.2040909310829983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6091781084935288     
 Born           1   1.3223586657655243E-002
 Born           2   6.4046621312245823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4112373641725553     
 Born           1   1.3223586657657327E-002
 Born           2   6.4046621312157718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2203591369595235     
 Born           1   1.3223586657653786E-002
 Born           2   6.4046621316914601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6111810312024566     
 Born           1   1.4312345912104923E-002
 Born           2   7.2040909321660878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8206648603055182     
 Born           1   1.3223586657663600E-002
 Born           2   6.4046621308338738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2203591369592406     
 Born           1   1.3223586657660574E-002
 Born           2   6.4046621309537323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8204582188230343     
 Born           1   1.4312345912105125E-002
 Born           2   7.2040909319796647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6091781084935137     
 Born           1   1.3223586657661716E-002
 Born           2   6.4046621310330607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2203591369595936     
 Born           1   1.3223586657660895E-002
 Born           2   6.4046621311043890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4112373641723568     
 Born           1   1.3223586657656878E-002
 Born           2   6.4046621318532447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6111810312024482     
 Born           1   1.4312345912105543E-002
 Born           2   7.2040909318982099E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   262.75512359600992     
 Born           1   7.7576816183949331E-003
 Born           2   2.7247559284848911E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.074513909137377     
 Born           1   1.4312345912110261E-002
 Born           2   7.2040909310829983E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6091781084935288     
 Born           1   1.3223586657655243E-002
 Born           2   6.4046621312245823E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4112373641725553     
 Born           1   1.3223586657657327E-002
 Born           2   6.4046621312157718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2203591369595235     
 Born           1   1.3223586657653786E-002
 Born           2   6.4046621316914601E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6111810312024566     
 Born           1   1.4312345912104923E-002
 Born           2   7.2040909321660878E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8206648603055182     
 Born           1   1.3223586657663600E-002
 Born           2   6.4046621308338738E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2203591369592406     
 Born           1   1.3223586657660574E-002
 Born           2   6.4046621309537323E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8204582188230343     
 Born           1   1.4312345912105125E-002
 Born           2   7.2040909319796647E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6091781084935137     
 Born           1   1.3223586657661716E-002
 Born           2   6.4046621310330607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2203591369595936     
 Born           1   1.3223586657660895E-002
 Born           2   6.4046621311043890E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4112373641723568     
 Born           1   1.3223586657656878E-002
 Born           2   6.4046621318532447E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6111810312024482     
 Born           1   1.4312345912105543E-002
 Born           2   7.2040909318982099E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   68.270056429637208     
 Born           1   7.4865576241080175E-003
 Born           2   2.7661699635588387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   17.227874561619966     
 Born           1   1.4391469376324415E-002
 Born           2   7.3848434414205971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6416881095592273     
 Born           1   1.3253712646470435E-002
 Born           2   6.5626187679880980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4403375982615774     
 Born           1   1.3253712646469847E-002
 Born           2   6.5626187684877973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2854350134967074     
 Born           1   1.3253712646472113E-002
 Born           2   6.5626187681406506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6437469042564834     
 Born           1   1.4391469376328446E-002
 Born           2   7.3848434410315556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8781031473245178     
 Born           1   1.3253712646470722E-002
 Born           2   6.5626187682293953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2854350134964454     
 Born           1   1.3253712646470862E-002
 Born           2   6.5626187680873607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8778919571596022     
 Born           1   1.4391469376324979E-002
 Born           2   7.3848434413381598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6416881095592375     
 Born           1   1.3253712646473544E-002
 Born           2   6.5626187679971483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2854350134968051     
 Born           1   1.3253712646466204E-002
 Born           2   6.5626187678812851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4403375982613786     
 Born           1   1.3253712646470765E-002
 Born           2   6.5626187675962619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6437469042564861     
 Born           1   1.4391469376325574E-002
 Born           2   7.3848434412415059E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   267.13637615955435     
 Born           1   7.4865576241080175E-003
 Born           2   2.7661699635588387E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   17.227874561619966     
 Born           1   1.4391469376324415E-002
 Born           2   7.3848434414205971E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6416881095592273     
 Born           1   1.3253712646470435E-002
 Born           2   6.5626187679880980E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4403375982615774     
 Born           1   1.3253712646469847E-002
 Born           2   6.5626187684877973E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2854350134967074     
 Born           1   1.3253712646472113E-002
 Born           2   6.5626187681406506E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6437469042564834     
 Born           1   1.4391469376328446E-002
 Born           2   7.3848434410315556E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8781031473245178     
 Born           1   1.3253712646470722E-002
 Born           2   6.5626187682293953E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2854350134964454     
 Born           1   1.3253712646470862E-002
 Born           2   6.5626187680873607E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8778919571596022     
 Born           1   1.4391469376324979E-002
 Born           2   7.3848434413381598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6416881095592375     
 Born           1   1.3253712646473544E-002
 Born           2   6.5626187679971483E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2854350134968051     
 Born           1   1.3253712646466204E-002
 Born           2   6.5626187678812851E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4403375982613786     
 Born           1   1.3253712646470765E-002
 Born           2   6.5626187675962619E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6437469042564861     
 Born           1   1.4391469376325574E-002
 Born           2   7.3848434412415059E-005
 end RHOVAL
10.11.2023 12:12:00:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71374801
          p =  0.72672093
          d =  9.56709691
          ns   9.56709691
          -------------------
          TOT 11.00260776
   ==========================
      2   s =  0.70820119
          p =  0.69004331
          d =  9.55190233
          ns   9.55190233
          -------------------
          TOT 10.94525740
   ==========================
      3   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
      4   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
      5   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
      6   s =  0.70820119
          p =  0.69004331
          d =  9.55190233
          ns   9.55190233
          -------------------
          TOT 10.94525740
   ==========================
      7   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
      8   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
      9   s =  0.70820119
          p =  0.69004331
          d =  9.55190233
          ns   9.55190233
          -------------------
          TOT 10.94525740
   ==========================
     10   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
     11   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
     12   s =  0.70822047
          p =  0.69004680
          d =  9.55190365
          ns   9.55190365
          -------------------
          TOT 10.94528003
   ==========================
     13   s =  0.70820119
          p =  0.69004331
          d =  9.55190233
          ns   9.55190233
          -------------------
          TOT 10.94525740

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

10.11.2023 12:12:00:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:00:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.002608
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =     0.002608

  Atom    2 charge in wigner seitz cell =   28.945257
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054743

  Atom    3 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom    4 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom    5 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom    6 charge in wigner seitz cell =   28.945257
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054743

  Atom    7 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom    8 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom    9 charge in wigner seitz cell =   28.945257
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054743

  Atom   10 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom   11 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom   12 charge in wigner seitz cell =   28.945280
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054720

  Atom   13 charge in wigner seitz cell =   28.945257
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.054743

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:00:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:00:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:00:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:00:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:01:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.7014D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9601D-02
      rms-error for atom  2 :v+ + v- =  3.2125D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.8595D-02
      rms-error for atom  3 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.8599D-02
      rms-error for atom  4 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.8599D-02
      rms-error for atom  5 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.8599D-02
      rms-error for atom  6 :v+ + v- =  3.2125D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.8595D-02
      rms-error for atom  7 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.8599D-02
      rms-error for atom  8 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.8599D-02
      rms-error for atom  9 :v+ + v- =  3.2125D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.8595D-02
      rms-error for atom 10 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.8599D-02
      rms-error for atom 11 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.8599D-02
      rms-error for atom 12 :v+ + v- =  3.2128D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.8599D-02
      rms-error for atom 13 :v+ + v- =  3.2125D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.8595D-02
      ITERATION   8 average rms-error : v+ + v- =  7.5989D-02
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.3920811573877897E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.2830814916847640E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.1713377222615298E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.4507844856625267E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1550620077646519E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.5095223720216042E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.1309733962568436E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.2274687979248435E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.9699403226465639E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.4575889637528316E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   4.2785377558140794E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   5.2373488357193561E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.3537601161308290E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.0424420924609318E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.5250958569380145E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.7087780508650943E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2572737356937690E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.8681415650935027E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.5141641339213376E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.6529554967457469E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.5169654182402402E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.2955647461413490E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.4318762767208631E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.8327407724619045E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   5.6136897510862451E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   8.0222599081206013E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.4833162139863398E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.3909760928302425E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.3056828072156344E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.8876417655787978E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.3056828072144353E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.4473888821178844E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   4.3746035932512417E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.5565094038462037E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.1208106487139381E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   4.4369688105485209E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.8979258496217154E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.8221104352024755E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.0244872285418826E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.9601713455454227E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.8770637936152604E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.9286817328050341E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   2.8150368174592583E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   4.8384865603224762E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.9665839237526727E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.3810643146303587E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.0409787021217123E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   4.6187838429497094E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.4558423900467821E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.8805473858723133E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.8985248289427871E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   6.7477440472065998E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.0098798478676324E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.2434215425943538E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   3.9407965974495445E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4231744619835519E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.0459028158269542E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.0872197696182897E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.9143311312450831E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   2.8150368174606851E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.1870055962938368E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   4.8384865603222235E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.8805473858726099E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.2789891348017143E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   4.6187838429497262E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.7004999649972740E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.4558423900495468E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.6542956459824229E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.7352654185414213E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.0459028158252401E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.3203741391241183E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   3.9407965979435212E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.7453042297097991E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4231744619836671E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.6250729507797652E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.6542010668369799E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.7477366417645972E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0240728093415473E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   2.8150368174597061E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   4.8384865603217476E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.6256199463633038E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.7829758948488581E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.7462602935343337E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   4.6187838429498915E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.4558423900468851E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.8805473858725220E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.0460268064359053E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.1433731055191578E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.4294273919002004E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.4615667120999859E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   3.9407965974497640E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4231744619834302E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.0459028158269683E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.0311951995576089E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.6455420277924990E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   5.6136897510872003E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.2762075803520944E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.9137245108748779E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.0871918984176952E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.3056828072154837E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.7000456287580674E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.3056828072147562E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.5198890622670088E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   4.3868727285503472E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   7.0170780559380784E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.1208106487139457E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.4914839482558267E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.9270412802968041E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.7330175098202879E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.5051704482038241E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.3266074345001095E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.4269242589688747E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   2.8150368174617119E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.6981609225755562E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   4.8384865603225461E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.8805473858727627E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.9025726761040612E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   4.6187838429498850E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.7830755133057583E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.4558423900496406E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.0220114072009156E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.4202146500887121E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.0459028158252706E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.0871285690899792E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   3.9407965979436974E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.1501356223804014E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4231744619837243E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.8296475888164842E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2351988183727924E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.4231713377649573E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   2.8150368174600785E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.3785872910285554E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   4.8384865603232389E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.8805473858723686E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.4438523327568488E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   4.6187838429493267E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.1003761454941107E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.4558423900498601E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.3271532599407621E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   8.8153843027709355E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.0459028158252421E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.5771292177627018E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   3.9407965979437360E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.8948743686380809E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4231744619838847E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.6650772827226962E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.3925361010260771E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1271890678611220E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   5.6136897510856456E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.6361197606805948E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.1102362063530641E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.6054552053173026E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.3056828072153200E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   6.4293280280300553E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.3056828072143101E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5215471345572751E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   4.3966032565981921E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.3623058738442101E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.1208106487139149E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   7.8892196222937166E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.3901498755691812E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.5488870053686371E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   6.4201556070055422E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.2623432898084228E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.2501189207045233E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.8018070434413886E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   2.8150368174595895E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   4.8384865603221336E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.0961809446903536E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.4597532548825298E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.8127265549322034E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   4.6187838429498807E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.4558423900472147E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.8805473858724429E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   7.5674604079926266E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.7599192276588229E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6081943528698769E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.9455426993143061E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   3.9407965974496922E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4231744619835215E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.0459028158269465E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   6.1050244911500983E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.8606407381209536E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   2.8150368174608065E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.5358523439360227E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   4.8384865603229239E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.8805473858727118E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.3693151924076251E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   4.6187838429498726E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.6469501394808666E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.4558423900498596E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.4211476086304179E-018
 cutting pot. ispin           1 iatom          11 ilm          17 rms   9.9423783749407730E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.0459028158252798E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.3394984928531289E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   3.9407965979436540E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.2593478427079640E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4231744619838254E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.9855897595212146E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.9508039706124070E-018
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.4127156685337013E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.8607878363942972E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   2.8150368174597083E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   4.8384865603221254E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.0125804716328177E-018
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.9758520669779011E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.6706490744870685E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   4.6187838429499631E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.4558423900472168E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.8805473858724722E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.1464549169840789E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.5845793155007804E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   6.0147131431537764E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.9432850949472007E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   3.9407965974497986E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4231744619835280E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.0459028158269713E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.1051401073420982E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1257962611827745E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   5.6136897510862852E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   6.3157661960777926E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3134578357677793E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.9135207727684889E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.3056828072151541E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.6646592164440427E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.3056828072147546E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1321715546139230E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   4.4015608128594731E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1731469817281096E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.1208106487139406E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.1412244348498480E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.0116218096879898E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.8036928237749312E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   9.8156027477184758E-018
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.64574211 p =  -430.04852906

       valence  contribution :  s =    -0.28442008 p =    -0.19734522
                                d =    -1.89154629
                                ns      0.00172840
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.06585436
                                   band energy per atom :   -2.3715831908

     coulomb  contribution :   0   1426.44957147  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00015422
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.44972569

     ex.-cor. contribution :   0   -130.26600918  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00245897
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.26355021

     eff. pot. contribution     :  -2703.57836791
     total double counting contribution                 :  -1407.39219242

   Total contribution of atom  1 = -3309.45804679
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884618 p =  -429.96932442

       valence  contribution :  s =    -0.27197041 p =    -0.18430668
                                d =    -1.81109270
                                ns      0.00170785
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84383254
                                   band energy per atom :   -2.2656619479

     coulomb  contribution :   0   1425.11858332  1     -0.00016158
                               2      0.00000147  3      0.00000036
                               4      0.00011475
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11853831

     ex.-cor. contribution :   0   -130.20814919  1     -0.00004268
                               2     -0.00000350  3     -0.00000021
                               4      0.00239277
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20580280

     eff. pot. contribution     :  -2702.48346679
     total double counting contribution                 :  -1407.57073127

   Total contribution of atom  2 = -3309.41456382
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom  3 = -3309.41459089
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom  4 = -3309.41459089
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom  5 = -3309.41459089
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884618 p =  -429.96932442

       valence  contribution :  s =    -0.27197041 p =    -0.18430668
                                d =    -1.81109270
                                ns      0.00170785
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84383254
                                   band energy per atom :   -2.2656619479

     coulomb  contribution :   0   1425.11858332  1     -0.00016158
                               2      0.00000147  3      0.00000036
                               4      0.00011475
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11853831

     ex.-cor. contribution :   0   -130.20814919  1     -0.00004268
                               2     -0.00000350  3     -0.00000021
                               4      0.00239277
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20580280

     eff. pot. contribution     :  -2702.48346679
     total double counting contribution                 :  -1407.57073127

   Total contribution of atom  6 = -3309.41456382
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom  7 = -3309.41459089
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom  8 = -3309.41459089
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884618 p =  -429.96932442

       valence  contribution :  s =    -0.27197041 p =    -0.18430668
                                d =    -1.81109270
                                ns      0.00170785
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84383254
                                   band energy per atom :   -2.2656619479

     coulomb  contribution :   0   1425.11858332  1     -0.00016158
                               2      0.00000147  3      0.00000036
                               4      0.00011475
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11853831

     ex.-cor. contribution :   0   -130.20814919  1     -0.00004268
                               2     -0.00000350  3     -0.00000021
                               4      0.00239277
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20580280

     eff. pot. contribution     :  -2702.48346679
     total double counting contribution                 :  -1407.57073127

   Total contribution of atom  9 = -3309.41456382
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom 10 = -3309.41459089
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom 11 = -3309.41459089
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884880 p =  -429.96932956

       valence  contribution :  s =    -0.27197838 p =    -0.18430865
                                d =    -1.81110028
                                ns      0.00170854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84385713
                                   band energy per atom :   -2.2656787699

     coulomb  contribution :   0   1425.11901461  1     -0.00016195
                               2      0.00000135  3      0.00000047
                               4      0.00011486
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11896935

     ex.-cor. contribution :   0   -130.20816605  1     -0.00004287
                               2     -0.00000344  3     -0.00000016
                               4      0.00239349
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20581904

     eff. pot. contribution     :  -2702.48388407
     total double counting contribution                 :  -1407.57073376

   Total contribution of atom 12 = -3309.41459089
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.60884618 p =  -429.96932442

       valence  contribution :  s =    -0.27197041 p =    -0.18430668
                                d =    -1.81109270
                                ns      0.00170785
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.84383254
                                   band energy per atom :   -2.2656619479

     coulomb  contribution :   0   1425.11858332  1     -0.00016158
                               2      0.00000147  3      0.00000036
                               4      0.00011475
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.11853831

     ex.-cor. contribution :   0   -130.20814919  1     -0.00004268
                               2     -0.00000350  3     -0.00000021
                               4      0.00239277
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20580280

     eff. pot. contribution     :  -2702.48346679
     total double counting contribution                 :  -1407.57073127

   Total contribution of atom 13 = -3309.41456382
                                   sum of band energies :  -29.5596611422
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.43302917
                                eV  :  -585354.61930824
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:01:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            9
10.11.2023 12:12:01:  >>>>>>>>>>>>>>>>>>>>>  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   1061.8449490588382     
 Born           1   2.7423354997341106E-002
 Born           2   4.6173888152264861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0567011698707631     
 Born           1   3.2407743731516434E-002
 Born           2   7.5118813761835065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6572658165446157     
 Born           1   3.1557342461243705E-002
 Born           2   6.9802034738609660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573128831641992     
 Born           1   3.1557342461247258E-002
 Born           2   6.9802034735647633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136308561696177     
 Born           1   3.1557342461242699E-002
 Born           2   6.9802034738312982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573396663140949     
 Born           1   3.2407743731516281E-002
 Born           2   7.5118813760854147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3145786997087257     
 Born           1   3.1557342461231271E-002
 Born           2   6.9802034746749525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3145495754818608     
 Born           1   3.1557342461242699E-002
 Born           2   6.9802034744381871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3145763586314994     
 Born           1   3.2407743731515240E-002
 Born           2   7.5118813766923185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6572658165446170     
 Born           1   3.1557342461242817E-002
 Born           2   6.9802034742013106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136308561695289     
 Born           1   3.1557342461247848E-002
 Born           2   6.9802034735500656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573128831641126     
 Born           1   3.1557342461250956E-002
 Born           2   6.9802034735499816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6573396663141180     
 Born           1   3.2407743731527015E-002
 Born           2   7.5118813756931734E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.4361179218049     
 Born           1   2.7423354997341106E-002
 Born           2   4.6173888152264861E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4639240149366879     
 Born           1   3.2407743731516434E-002
 Born           2   7.5118813761835065E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6572658165446157     
 Born           1   3.1557342461243705E-002
 Born           2   6.9802034738609660E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6573128831641992     
 Born           1   3.1557342461247258E-002
 Born           2   6.9802034735647633E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3136308561696177     
 Born           1   3.1557342461242699E-002
 Born           2   6.9802034738312982E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6573396663140949     
 Born           1   3.2407743731516281E-002
 Born           2   7.5118813760854147E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3145786997087257     
 Born           1   3.1557342461231271E-002
 Born           2   6.9802034746749525E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3145495754818608     
 Born           1   3.1557342461242699E-002
 Born           2   6.9802034744381871E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3145763586314994     
 Born           1   3.2407743731515240E-002
 Born           2   7.5118813766923185E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6572658165446170     
 Born           1   3.1557342461242817E-002
 Born           2   6.9802034742013106E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3136308561695289     
 Born           1   3.1557342461247848E-002
 Born           2   6.9802034735500656E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6573128831641126     
 Born           1   3.1557342461250956E-002
 Born           2   6.9802034735499816E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6573396663141180     
 Born           1   3.2407743731527015E-002
 Born           2   7.5118813756931734E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.379174203870960     
 Born           1   2.7237121177344156E-002
 Born           2   4.5719900483896108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9731981689240516     
 Born           1   3.2171175697741382E-002
 Born           2   7.4345241498784045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512015755893246     
 Born           1   3.1330475361272925E-002
 Born           2   6.9086728819437766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512484662544629     
 Born           1   3.1330475361268824E-002
 Born           2   6.9086728816458202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3015043569928331     
 Born           1   3.1330475361272966E-002
 Born           2   6.9086728816740420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512752103402248     
 Born           1   3.2171175697737447E-002
 Born           2   7.4345241496861212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3024500418416824     
 Born           1   3.1330475361281591E-002
 Born           2   6.9086728825907987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3024209632824819     
 Born           1   3.1330475361273549E-002
 Born           2   6.9086728820634969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3024477073618366     
 Born           1   3.2171175697734339E-002
 Born           2   7.4345241499527916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512015755893255     
 Born           1   3.1330475361290772E-002
 Born           2   6.9086728823692582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3015043569927451     
 Born           1   3.1330475361273959E-002
 Born           2   6.9086728816352357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512484662543794     
 Born           1   3.1330475361281244E-002
 Born           2   6.9086728820333168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6512752103402453     
 Born           1   3.2171175697742471E-002
 Born           2   7.4345241494216369E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.3768714437062     
 Born           1   2.7237121177344156E-002
 Born           2   4.5719900483896108E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3763784655369333     
 Born           1   3.2171175697741382E-002
 Born           2   7.4345241498784045E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6512015755893246     
 Born           1   3.1330475361272925E-002
 Born           2   6.9086728819437766E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6512484662544629     
 Born           1   3.1330475361268824E-002
 Born           2   6.9086728816458202E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3015043569928331     
 Born           1   3.1330475361272966E-002
 Born           2   6.9086728816740420E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6512752103402248     
 Born           1   3.2171175697737447E-002
 Born           2   7.4345241496861212E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3024500418416824     
 Born           1   3.1330475361281591E-002
 Born           2   6.9086728825907987E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3024209632824819     
 Born           1   3.1330475361273549E-002
 Born           2   6.9086728820634969E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3024477073618366     
 Born           1   3.2171175697734339E-002
 Born           2   7.4345241499527916E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6512015755893255     
 Born           1   3.1330475361290772E-002
 Born           2   6.9086728823692582E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3015043569927451     
 Born           1   3.1330475361273959E-002
 Born           2   6.9086728816352357E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6512484662543794     
 Born           1   3.1330475361281244E-002
 Born           2   6.9086728820333168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6512752103402453     
 Born           1   3.2171175697742471E-002
 Born           2   7.4345241494216369E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.837988566758895     
 Born           1   2.6873134404926377E-002
 Born           2   4.4884701047118888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8004841666176228     
 Born           1   3.1702501419264673E-002
 Born           2   7.2853630823197798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6390607733389051     
 Born           1   3.0882121554114992E-002
 Born           2   6.7716273025375827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6391073508233660     
 Born           1   3.0882121554123277E-002
 Born           2   6.7716273019575833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2772267679646738     
 Born           1   3.0882121554120918E-002
 Born           2   6.7716273014312343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6391340133852608     
 Born           1   3.1702501419268822E-002
 Born           2   7.2853630823551980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2781681241553677     
 Born           1   3.0882121554106679E-002
 Born           2   6.7716273032045635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2781391397644724     
 Born           1   3.0882121554106655E-002
 Born           2   6.7716273034504809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2781658023058480     
 Born           1   3.1702501419262716E-002
 Born           2   7.2853630827830865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6390607733389069     
 Born           1   3.0882121554113223E-002
 Born           2   6.7716273029814401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2772267679645903     
 Born           1   3.0882121554117938E-002
 Born           2   6.7716273022461613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6391073508232803     
 Born           1   3.0882121554110839E-002
 Born           2   6.7716273021482308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6391340133852843     
 Born           1   3.1702501419265845E-002
 Born           2   7.2853630831706129E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1099.7816901904234     
 Born           1   2.6873134404926377E-002
 Born           2   4.4884701047118888E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1954072450502569     
 Born           1   3.1702501419264673E-002
 Born           2   7.2853630823197798E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6390607733389051     
 Born           1   3.0882121554114992E-002
 Born           2   6.7716273025375827E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6391073508233660     
 Born           1   3.0882121554123277E-002
 Born           2   6.7716273019575833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2772267679646738     
 Born           1   3.0882121554120918E-002
 Born           2   6.7716273014312343E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6391340133852608     
 Born           1   3.1702501419268822E-002
 Born           2   7.2853630823551980E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2781681241553677     
 Born           1   3.0882121554106679E-002
 Born           2   6.7716273032045635E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2781391397644724     
 Born           1   3.0882121554106655E-002
 Born           2   6.7716273034504809E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2781658023058480     
 Born           1   3.1702501419262716E-002
 Born           2   7.2853630827830865E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6390607733389069     
 Born           1   3.0882121554113223E-002
 Born           2   6.7716273029814401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2772267679645903     
 Born           1   3.0882121554117938E-002
 Born           2   6.7716273022461613E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6391073508232803     
 Born           1   3.0882121554110839E-002
 Born           2   6.7716273021482308E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6391340133852843     
 Born           1   3.1702501419265845E-002
 Born           2   7.2853630831706129E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.547023460374579     
 Born           1   2.6736285493321677E-002
 Born           2   4.4585553492700797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7418802635789739     
 Born           1   3.1528099698092685E-002
 Born           2   7.2324568201022549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6329712134816829     
 Born           1   3.0714935190070153E-002
 Born           2   6.7229539901924427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6330177037343891     
 Born           1   3.0714935190048333E-002
 Born           2   6.7229539922155626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2650497089821089     
 Born           1   3.0714935190068168E-002
 Born           2   6.7229539909089431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6330443550000289     
 Born           1   3.1528099698099880E-002
 Born           2   7.2324568196389496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2659889172072711     
 Born           1   3.0714935190047383E-002
 Born           2   6.7229539908515766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2659599498917880     
 Born           1   3.0714935190057496E-002
 Born           2   6.7229539904557954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2659866011313277     
 Born           1   3.1528099698087911E-002
 Born           2   7.2324568206129711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6329712134816829     
 Born           1   3.0714935190048916E-002
 Born           2   6.7229539916723393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2650497089820210     
 Born           1   3.0714935190064820E-002
 Born           2   6.7229539910878473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6330177037343043     
 Born           1   3.0714935190049929E-002
 Born           2   6.7229539908464605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6330443550000515     
 Born           1   3.1528099698092608E-002
 Born           2   7.2324568207438397E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1095.9514334577223     
 Born           1   2.6736285493321677E-002
 Born           2   4.4585553492700797E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1336909209136570     
 Born           1   3.1528099698092685E-002
 Born           2   7.2324568201022549E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6329712134816829     
 Born           1   3.0714935190070153E-002
 Born           2   6.7229539901924427E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6330177037343891     
 Born           1   3.0714935190048333E-002
 Born           2   6.7229539922155626E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2650497089821089     
 Born           1   3.0714935190068168E-002
 Born           2   6.7229539909089431E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6330443550000289     
 Born           1   3.1528099698099880E-002
 Born           2   7.2324568196389496E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2659889172072711     
 Born           1   3.0714935190047383E-002
 Born           2   6.7229539908515766E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2659599498917880     
 Born           1   3.0714935190057496E-002
 Born           2   6.7229539904557954E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2659866011313277     
 Born           1   3.1528099698087911E-002
 Born           2   7.2324568206129711E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6329712134816829     
 Born           1   3.0714935190048916E-002
 Born           2   6.7229539916723393E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2650497089820210     
 Born           1   3.0714935190064820E-002
 Born           2   6.7229539910878473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6330177037343043     
 Born           1   3.0714935190049929E-002
 Born           2   6.7229539908464605E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6330443550000515     
 Born           1   3.1528099698092608E-002
 Born           2   7.2324568207438397E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.6329712134816581     
 Born           1   2.6720664331926665E-002
 Born           2   4.4597514221779802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7602190349564246     
 Born           1   3.1519391622608625E-002
 Born           2   7.2399989972898006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252467544899858     
 Born           1   3.0704607517429958E-002
 Born           2   6.7292445943009305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252933299647827     
 Born           1   3.0704607517427446E-002
 Born           2   6.7292445954180178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2496035200847357     
 Born           1   3.0704607517421521E-002
 Born           2   6.7292445951824709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6253200600504063     
 Born           1   3.1519391622601499E-002
 Born           2   7.2399989967660090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2505400844459871     
 Born           1   3.0704607517427519E-002
 Born           2   6.7292445941129678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2505110439361831     
 Born           1   3.0704607517419210E-002
 Born           2   6.7292445953828341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2505377739957915     
 Born           1   3.1519391622603990E-002
 Born           2   7.2399989976055230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252467544899889     
 Born           1   3.0704607517430479E-002
 Born           2   6.7292445948005837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2496035200846469     
 Born           1   3.0704607517438049E-002
 Born           2   6.7292445941674069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252933299646952     
 Born           1   3.0704607517429851E-002
 Born           2   6.7292445944807752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6253200600504276     
 Born           1   3.1519391622605593E-002
 Born           2   7.2399989966725806E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.1722266238132     
 Born           1   2.6720664331926665E-002
 Born           2   4.4597514221779802E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1514138414841408     
 Born           1   3.1519391622608625E-002
 Born           2   7.2399989972898006E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6252467544899858     
 Born           1   3.0704607517429958E-002
 Born           2   6.7292445943009305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6252933299647827     
 Born           1   3.0704607517427446E-002
 Born           2   6.7292445954180178E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2496035200847357     
 Born           1   3.0704607517421521E-002
 Born           2   6.7292445951824709E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6253200600504063     
 Born           1   3.1519391622601499E-002
 Born           2   7.2399989967660090E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2505400844459871     
 Born           1   3.0704607517427519E-002
 Born           2   6.7292445941129678E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2505110439361831     
 Born           1   3.0704607517419210E-002
 Born           2   6.7292445953828341E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2505377739957915     
 Born           1   3.1519391622603990E-002
 Born           2   7.2399989976055230E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6252467544899889     
 Born           1   3.0704607517430479E-002
 Born           2   6.7292445948005837E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2496035200846469     
 Born           1   3.0704607517438049E-002
 Born           2   6.7292445941674069E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6252933299646952     
 Born           1   3.0704607517429851E-002
 Born           2   6.7292445944807752E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6253200600504276     
 Born           1   3.1519391622605593E-002
 Born           2   7.2399989966725806E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5491580379596774     
 Born           1   2.6693844993596571E-002
 Born           2   4.4621352141343319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7937136971555914     
 Born           1   3.1505288260994579E-002
 Born           2   7.2539821304877682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115124987285956     
 Born           1   3.0687539368704001E-002
 Born           2   6.7409415617917623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115592247733272     
 Born           1   3.0687539368700251E-002
 Born           2   6.7409415621880829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2221398603038596     
 Born           1   3.0687539368698363E-002
 Born           2   6.7409415623214330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115860942880329     
 Born           1   3.1505288260997535E-002
 Born           2   7.2539821309634266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2230717234931650     
 Born           1   3.0687539368706926E-002
 Born           2   6.7409415602342259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2230425535565477     
 Born           1   3.0687539368693621E-002
 Born           2   6.7409415627384388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2230694230453896     
 Born           1   3.1505288260992470E-002
 Born           2   7.2539821302569700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115124987285965     
 Born           1   3.0687539368710548E-002
 Born           2   6.7409415618281562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2221398603037716     
 Born           1   3.0687539368698506E-002
 Born           2   6.7409415622807795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115592247732389     
 Born           1   3.0687539368710617E-002
 Born           2   6.7409415614996267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115860942880538     
 Born           1   3.1505288260986759E-002
 Born           2   7.2539821308881789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.2461800731091     
 Born           1   2.6693844993596571E-002
 Born           2   4.4621352141343319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1838018286108491     
 Born           1   3.1505288260994579E-002
 Born           2   7.2539821304877682E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6115124987285956     
 Born           1   3.0687539368704001E-002
 Born           2   6.7409415617917623E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6115592247733272     
 Born           1   3.0687539368700251E-002
 Born           2   6.7409415621880829E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2221398603038596     
 Born           1   3.0687539368698363E-002
 Born           2   6.7409415623214330E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6115860942880329     
 Born           1   3.1505288260997535E-002
 Born           2   7.2539821309634266E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2230717234931650     
 Born           1   3.0687539368706926E-002
 Born           2   6.7409415602342259E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2230425535565477     
 Born           1   3.0687539368693621E-002
 Born           2   6.7409415627384388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2230694230453896     
 Born           1   3.1505288260992470E-002
 Born           2   7.2539821302569700E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6115124987285965     
 Born           1   3.0687539368710548E-002
 Born           2   6.7409415618281562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2221398603037716     
 Born           1   3.0687539368698506E-002
 Born           2   6.7409415622807795E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6115592247732389     
 Born           1   3.0687539368710617E-002
 Born           2   6.7409415614996267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6115860942880538     
 Born           1   3.1505288260986759E-002
 Born           2   7.2539821308881789E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.2434298084889779     
 Born           1   2.6658008602884843E-002
 Born           2   4.4661045468854767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8432423760923404     
 Born           1   3.1488453990358121E-002
 Born           2   7.2751219096569767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5920387339479229     
 Born           1   3.0666306375662533E-002
 Born           2   6.7587003491365212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5920856714138569     
 Born           1   3.0666306375661194E-002
 Born           2   6.7587003500320356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1831992086397882     
 Born           1   3.0666306375663130E-002
 Born           2   6.7587003496954261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5921127370760155     
 Born           1   3.1488453990360196E-002
 Born           2   7.2751219100350095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1841244053530557     
 Born           1   3.0666306375664896E-002
 Born           2   6.7587003496063900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1840950534503625     
 Born           1   3.0666306375659275E-002
 Born           2   6.7587003499569763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1841221190868678     
 Born           1   3.1488453990368370E-002
 Born           2   7.2751219097571596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5920387339479225     
 Born           1   3.0666306375662526E-002
 Born           2   6.7587003498792905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1831992086397056     
 Born           1   3.0666306375658085E-002
 Born           2   6.7587003497151667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5920856714137717     
 Born           1   3.0666306375657496E-002
 Born           2   6.7587003500550302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5921127370760360     
 Born           1   3.1488453990360231E-002
 Born           2   7.2751219098702013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.2967330131460     
 Born           1   2.6658008602884843E-002
 Born           2   4.4661045468854767E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2317336987164627     
 Born           1   3.1488453990358121E-002
 Born           2   7.2751219096569767E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5920387339479229     
 Born           1   3.0666306375662533E-002
 Born           2   6.7587003491365212E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5920856714138569     
 Born           1   3.0666306375661194E-002
 Born           2   6.7587003500320356E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1831992086397882     
 Born           1   3.0666306375663130E-002
 Born           2   6.7587003496954261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5921127370760155     
 Born           1   3.1488453990360196E-002
 Born           2   7.2751219100350095E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1841244053530557     
 Born           1   3.0666306375664896E-002
 Born           2   6.7587003496063900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1840950534503625     
 Born           1   3.0666306375659275E-002
 Born           2   6.7587003499569763E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1841221190868678     
 Born           1   3.1488453990368370E-002
 Born           2   7.2751219097571596E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5920387339479225     
 Born           1   3.0666306375662526E-002
 Born           2   6.7587003498792905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1831992086397056     
 Born           1   3.0666306375658085E-002
 Born           2   6.7587003497151667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5920856714137717     
 Born           1   3.0666306375657496E-002
 Born           2   6.7587003500550302E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5921127370760360     
 Born           1   3.1488453990360231E-002
 Born           2   7.2751219098702013E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.9179742842817369     
 Born           1   2.6616283436847313E-002
 Born           2   4.4722328715222485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9100863615331996     
 Born           1   3.1472717490024740E-002
 Born           2   7.3044545106937142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672080970167901     
 Born           1   3.0644608373777103E-002
 Born           2   6.7834693817789111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672553005996499     
 Born           1   3.0644608373782283E-002
 Born           2   6.7834693812772915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1335467023431898     
 Born           1   3.0644608373778581E-002
 Born           2   6.7834693815405859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672826137765852     
 Born           1   3.1472717490031395E-002
 Born           2   7.3044545106778713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1344633976077514     
 Born           1   3.0644608373776503E-002
 Born           2   6.7834693814751448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1344338162707084     
 Born           1   3.0644608373776364E-002
 Born           2   6.7834693811499926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1344611294222666     
 Born           1   3.1472717490028591E-002
 Born           2   7.3044545106634175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672080970167901     
 Born           1   3.0644608373776104E-002
 Born           2   6.7834693810837966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1335467023431018     
 Born           1   3.0644608373768069E-002
 Born           2   6.7834693813494261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672553005995669     
 Born           1   3.0644608373779317E-002
 Born           2   6.7834693806459687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5672826137766043     
 Born           1   3.1472717490032096E-002
 Born           2   7.3044545108208627E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1072.4988693836585     
 Born           1   2.6616283436847313E-002
 Born           2   4.4722328715222485E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2964890723399831     
 Born           1   3.1472717490024740E-002
 Born           2   7.3044545106937142E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5672080970167901     
 Born           1   3.0644608373777103E-002
 Born           2   6.7834693817789111E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5672553005996499     
 Born           1   3.0644608373782283E-002
 Born           2   6.7834693812772915E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1335467023431898     
 Born           1   3.0644608373778581E-002
 Born           2   6.7834693815405859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5672826137765852     
 Born           1   3.1472717490031395E-002
 Born           2   7.3044545106778713E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1344633976077514     
 Born           1   3.0644608373776503E-002
 Born           2   6.7834693814751448E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1344338162707084     
 Born           1   3.0644608373776364E-002
 Born           2   6.7834693811499926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1344611294222666     
 Born           1   3.1472717490028591E-002
 Born           2   7.3044545106634175E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5672080970167901     
 Born           1   3.0644608373776104E-002
 Born           2   6.7834693810837966E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1335467023431018     
 Born           1   3.0644608373768069E-002
 Born           2   6.7834693813494261E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5672553005995669     
 Born           1   3.0644608373779317E-002
 Born           2   6.7834693806459687E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5672826137766043     
 Born           1   3.1472717490032096E-002
 Born           2   7.3044545108208627E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.386099259432262     
 Born           1   2.6572704201566731E-002
 Born           2   4.4812686004866727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9959550380232418     
 Born           1   3.1463039431468942E-002
 Born           2   7.3433451507797878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5374999808585574     
 Born           1   3.0627235043294794E-002
 Born           2   6.8164967647502971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375474978256514     
 Born           1   3.0627235043292882E-002
 Born           2   6.8164967647942615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0741409564219992     
 Born           1   3.0627235043296414E-002
 Born           2   6.8164967645029513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375751034029799     
 Born           1   3.1463039431480724E-002
 Born           2   7.3433451504324650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0750474786755593     
 Born           1   3.0627235043302153E-002
 Born           2   6.8164967648336533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0750176265661580     
 Born           1   3.0627235043293396E-002
 Born           2   6.8164967651000052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0750452321184509     
 Born           1   3.1463039431473244E-002
 Born           2   7.3433451502928726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5374999808585583     
 Born           1   3.0627235043292390E-002
 Born           2   6.8164967653910050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0741409564219184     
 Born           1   3.0627235043296265E-002
 Born           2   6.8164967653462004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375474978255705     
 Born           1   3.0627235043293202E-002
 Born           2   6.8164967649592066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375751034029994     
 Born           1   3.1463039431478400E-002
 Born           2   7.3433451506820240E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.0731654604399     
 Born           1   2.6572704201566731E-002
 Born           2   4.4812686004866727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3797693806506812     
 Born           1   3.1463039431468942E-002
 Born           2   7.3433451507797878E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5374999808585574     
 Born           1   3.0627235043294794E-002
 Born           2   6.8164967647502971E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5375474978256514     
 Born           1   3.0627235043292882E-002
 Born           2   6.8164967647942615E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0741409564219992     
 Born           1   3.0627235043296414E-002
 Born           2   6.8164967645029513E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5375751034029799     
 Born           1   3.1463039431480724E-002
 Born           2   7.3433451504324650E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0750474786755593     
 Born           1   3.0627235043302153E-002
 Born           2   6.8164967648336533E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0750176265661580     
 Born           1   3.0627235043293396E-002
 Born           2   6.8164967651000052E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0750452321184509     
 Born           1   3.1463039431473244E-002
 Born           2   7.3433451502928726E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5374999808585583     
 Born           1   3.0627235043292390E-002
 Born           2   6.8164967653910050E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0741409564219184     
 Born           1   3.0627235043296265E-002
 Born           2   6.8164967653462004E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5375474978255705     
 Born           1   3.0627235043293202E-002
 Born           2   6.8164967649592066E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5375751034029994     
 Born           1   3.1463039431478400E-002
 Born           2   7.3433451506820240E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.581391565012177     
 Born           1   2.6532159867163334E-002
 Born           2   4.4941327508253816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1030001952108055     
 Born           1   3.1465468071046783E-002
 Born           2   7.3934949910084633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5034725575297210     
 Born           1   3.0620019645156288E-002
 Born           2   6.8593352902495338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5035204268222424     
 Born           1   3.0620019645156753E-002
 Born           2   6.8593352892337407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0060981162435505     
 Born           1   3.0620019645163876E-002
 Born           2   6.8593352899623544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5035483624214225     
 Born           1   3.1465468071042987E-002
 Born           2   7.3934949918356797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0069929843433592     
 Born           1   3.0620019645161999E-002
 Born           2   6.8593352898429160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0069628269780351     
 Born           1   3.0620019645173351E-002
 Born           2   6.8593352892644277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0069907625525749     
 Born           1   3.1465468071044299E-002
 Born           2   7.3934949926017797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5034725575297210     
 Born           1   3.0620019645149495E-002
 Born           2   6.8593352901798711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0060981162434741     
 Born           1   3.0620019645152322E-002
 Born           2   6.8593352902072296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5035204268221594     
 Born           1   3.0620019645156770E-002
 Born           2   6.8593352898184537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5035483624214439     
 Born           1   3.1465468071053167E-002
 Born           2   7.3934949916600471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.2792547226018     
 Born           1   2.6532159867163334E-002
 Born           2   4.4941327508253816E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4837064601457612     
 Born           1   3.1465468071046783E-002
 Born           2   7.3934949910084633E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5034725575297210     
 Born           1   3.0620019645156288E-002
 Born           2   6.8593352902495338E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5035204268222424     
 Born           1   3.0620019645156753E-002
 Born           2   6.8593352892337407E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0060981162435505     
 Born           1   3.0620019645163876E-002
 Born           2   6.8593352899623544E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5035483624214225     
 Born           1   3.1465468071042987E-002
 Born           2   7.3934949918356797E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0069929843433592     
 Born           1   3.0620019645161999E-002
 Born           2   6.8593352898429160E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0069628269780351     
 Born           1   3.0620019645173351E-002
 Born           2   6.8593352892644277E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0069907625525749     
 Born           1   3.1465468071044299E-002
 Born           2   7.3934949926017797E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5034725575297210     
 Born           1   3.0620019645149495E-002
 Born           2   6.8593352901798711E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0060981162434741     
 Born           1   3.0620019645152322E-002
 Born           2   6.8593352902072296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5035204268221594     
 Born           1   3.0620019645156770E-002
 Born           2   6.8593352898184537E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5035483624214439     
 Born           1   3.1465468071053167E-002
 Born           2   7.3934949916600471E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.474200278758156     
 Born           1   2.6500318511516852E-002
 Born           2   4.5119137935789783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2338079485263140     
 Born           1   3.1487071864275178E-002
 Born           2   7.4569459044411719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4749038243238779     
 Born           1   3.0629769873017510E-002
 Born           2   6.9138452292987149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4657876882409275     
 Born           1   3.0629769873019772E-002
 Born           2   6.9138452287169239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9519503801422520     
 Born           1   3.0629769873033130E-002
 Born           2   6.9138452276102516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4770465570082498     
 Born           1   3.1487071864278168E-002
 Born           2   7.4569459050816508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9315271248380084     
 Born           1   3.0629769873014395E-002
 Born           2   6.9138452289345219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9519503801418656     
 Born           1   3.0629769873034784E-002
 Born           2   6.9138452290090079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9315249305012347     
 Born           1   3.1487071864285593E-002
 Born           2   7.4569459034098408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4749038243238877     
 Born           1   3.0629769873020740E-002
 Born           2   6.9138452288178075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9519503801423381     
 Born           1   3.0629769873015932E-002
 Born           2   6.9138452285143271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4657876882408480     
 Born           1   3.0629769873019540E-002
 Born           2   6.9138452287798090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4770465570082578     
 Born           1   3.1487071864281520E-002
 Born           2   7.4569459044400226E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1037.4080025204219     
 Born           1   2.6500318511516852E-002
 Born           2   4.5119137935789783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6108459565613744     
 Born           1   3.1487071864275178E-002
 Born           2   7.4569459044411719E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4749038243238779     
 Born           1   3.0629769873017510E-002
 Born           2   6.9138452292987149E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4657876882409275     
 Born           1   3.0629769873019772E-002
 Born           2   6.9138452287169239E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9519503801422520     
 Born           1   3.0629769873033130E-002
 Born           2   6.9138452276102516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4770465570082498     
 Born           1   3.1487071864278168E-002
 Born           2   7.4569459050816508E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9315271248380084     
 Born           1   3.0629769873014395E-002
 Born           2   6.9138452289345219E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9519503801418656     
 Born           1   3.0629769873034784E-002
 Born           2   6.9138452290090079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9315249305012347     
 Born           1   3.1487071864285593E-002
 Born           2   7.4569459034098408E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4749038243238877     
 Born           1   3.0629769873020740E-002
 Born           2   6.9138452288178075E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9519503801423381     
 Born           1   3.0629769873015932E-002
 Born           2   6.9138452285143271E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4657876882408480     
 Born           1   3.0629769873019540E-002
 Born           2   6.9138452287798090E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4770465570082578     
 Born           1   3.1487071864281520E-002
 Born           2   7.4569459044400226E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.061433424891987     
 Born           1   2.6483514899688580E-002
 Born           2   4.5358569509984922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3913361901449459     
 Born           1   3.1535832737517928E-002
 Born           2   7.5360787354029031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4852106579909421     
 Born           1   3.0664160042330461E-002
 Born           2   6.9821908171124384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4249875482701038     
 Born           1   3.0664160042339558E-002
 Born           2   6.9821908164068342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9725878656218541     
 Born           1   3.0664160042336859E-002
 Born           2   6.9821908171653434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4873772089632133     
 Born           1   3.1535832737519844E-002
 Born           2   7.5360787355260631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8499264419540973     
 Born           1   3.0664160042328695E-002
 Born           2   6.9821908164635190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9725878656214633     
 Born           1   3.0664160042330361E-002
 Born           2   6.9821908179315775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8499242772924900     
 Born           1   3.1535832737524111E-002
 Born           2   7.5360787349867335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4852106579909501     
 Born           1   3.0664160042323044E-002
 Born           2   6.9821908162015744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9725878656219447     
 Born           1   3.0664160042334441E-002
 Born           2   6.9821908171644828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4249875482700243     
 Born           1   3.0664160042335166E-002
 Born           2   6.9821908157998219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4873772089632231     
 Born           1   3.1535832737522841E-002
 Born           2   7.5360787350224267E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1023.7721952644616     
 Born           1   2.6483514899688580E-002
 Born           2   4.5358569509984922E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7640721615171762     
 Born           1   3.1535832737517928E-002
 Born           2   7.5360787354029031E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4852106579909421     
 Born           1   3.0664160042330461E-002
 Born           2   6.9821908171124384E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4249875482701038     
 Born           1   3.0664160042339558E-002
 Born           2   6.9821908164068342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9725878656218541     
 Born           1   3.0664160042336859E-002
 Born           2   6.9821908171653434E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4873772089632133     
 Born           1   3.1535832737519844E-002
 Born           2   7.5360787355260631E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8499264419540973     
 Born           1   3.0664160042328695E-002
 Born           2   6.9821908164635190E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9725878656214633     
 Born           1   3.0664160042330361E-002
 Born           2   6.9821908179315775E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8499242772924900     
 Born           1   3.1535832737524111E-002
 Born           2   7.5360787349867335E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4852106579909501     
 Born           1   3.0664160042323044E-002
 Born           2   6.9821908162015744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9725878656219447     
 Born           1   3.0664160042334441E-002
 Born           2   6.9821908171644828E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4249875482700243     
 Born           1   3.0664160042335166E-002
 Born           2   6.9821908157998219E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4873772089632231     
 Born           1   3.1535832737522841E-002
 Born           2   7.5360787350224267E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.368499164650746     
 Born           1   2.6488575768448430E-002
 Born           2   4.5673429399070806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5787357614417550     
 Born           1   3.1620470800234481E-002
 Born           2   7.6335966513358950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4993231733401005     
 Born           1   3.0731556538406191E-002
 Born           2   7.0668227307109070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3817412661324502     
 Born           1   3.0731556538389493E-002
 Born           2   7.0668227333880041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0008421986567901     
 Born           1   3.0731556538398260E-002
 Born           2   7.0668227324886869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5015190268267715     
 Born           1   3.1620470800234793E-002
 Born           2   7.6335966512259176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7634334643179512     
 Born           1   3.0731556538396102E-002
 Born           2   7.0668227317669728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0008421986563976     
 Born           1   3.0731556538376260E-002
 Born           2   7.0668227338445684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7634313311043650     
 Born           1   3.1620470800227479E-002
 Born           2   7.6335966519953027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4993231733401111     
 Born           1   3.0731556538397074E-002
 Born           2   7.0668227314690720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0008421986568834     
 Born           1   3.0731556538393996E-002
 Born           2   7.0668227334329159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3817412661323738     
 Born           1   3.0731556538396418E-002
 Born           2   7.0668227316898779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5015190268267804     
 Born           1   3.1620470800231643E-002
 Born           2   7.6335966523683686E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1009.6952985230156     
 Born           1   2.6488575768448430E-002
 Born           2   4.5673429399070806E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9464106527728271     
 Born           1   3.1620470800234481E-002
 Born           2   7.6335966513358950E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4993231733401005     
 Born           1   3.0731556538406191E-002
 Born           2   7.0668227307109070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3817412661324502     
 Born           1   3.0731556538389493E-002
 Born           2   7.0668227333880041E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0008421986567901     
 Born           1   3.0731556538398260E-002
 Born           2   7.0668227324886869E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5015190268267715     
 Born           1   3.1620470800234793E-002
 Born           2   7.6335966512259176E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7634334643179512     
 Born           1   3.0731556538396102E-002
 Born           2   7.0668227317669728E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0008421986563976     
 Born           1   3.0731556538376260E-002
 Born           2   7.0668227338445684E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7634313311043650     
 Born           1   3.1620470800227479E-002
 Born           2   7.6335966519953027E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4993231733401111     
 Born           1   3.0731556538397074E-002
 Born           2   7.0668227314690720E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0008421986568834     
 Born           1   3.0731556538393996E-002
 Born           2   7.0668227334329159E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3817412661323738     
 Born           1   3.0731556538396418E-002
 Born           2   7.0668227316898779E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5015190268267804     
 Born           1   3.1620470800231643E-002
 Born           2   7.6335966523683686E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.455375686819682     
 Born           1   2.6522539941509837E-002
 Born           2   4.6078474237011465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7989418116647631     
 Born           1   3.1750150066506555E-002
 Born           2   7.7524784853019827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5180502686701063     
 Born           1   3.0840728127423594E-002
 Born           2   7.1704328304055196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3365948670516610     
 Born           1   3.0840728127422973E-002
 Born           2   7.1704328305527543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0383320562551637     
 Born           1   3.0840728127431424E-002
 Born           2   7.1704328292746764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5202817893169693     
 Born           1   3.1750150066506777E-002
 Born           2   7.7524784863312592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6731402542170981     
 Born           1   3.0840728127432833E-002
 Born           2   7.1704328301293123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0383320562547631     
 Born           1   3.0840728127427837E-002
 Born           2   7.1704328296965449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6731381538444028     
 Born           1   3.1750150066499012E-002
 Born           2   7.7524784862239259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5180502686701187     
 Born           1   3.0840728127437336E-002
 Born           2   7.1704328307755971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0383320562552543     
 Born           1   3.0840728127427497E-002
 Born           2   7.1704328306952469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3365948670515846     
 Born           1   3.0840728127422085E-002
 Born           2   7.1704328304312613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5202817893169787     
 Born           1   3.1750150066507464E-002
 Born           2   7.7524784860783554E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   995.49734984495660     
 Born           1   2.6522539941509837E-002
 Born           2   4.6078474237011465E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1605929444974104     
 Born           1   3.1750150066506555E-002
 Born           2   7.7524784853019827E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5180502686701063     
 Born           1   3.0840728127423594E-002
 Born           2   7.1704328304055196E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3365948670516610     
 Born           1   3.0840728127422973E-002
 Born           2   7.1704328305527543E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0383320562551637     
 Born           1   3.0840728127431424E-002
 Born           2   7.1704328292746764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5202817893169693     
 Born           1   3.1750150066506777E-002
 Born           2   7.7524784863312592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6731402542170981     
 Born           1   3.0840728127432833E-002
 Born           2   7.1704328301293123E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0383320562547631     
 Born           1   3.0840728127427837E-002
 Born           2   7.1704328296965449E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6731381538444028     
 Born           1   3.1750150066499012E-002
 Born           2   7.7524784862239259E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5180502686701187     
 Born           1   3.0840728127437336E-002
 Born           2   7.1704328307755971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0383320562552543     
 Born           1   3.0840728127427497E-002
 Born           2   7.1704328306952469E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3365948670515846     
 Born           1   3.0840728127422085E-002
 Born           2   7.1704328304312613E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5202817893169787     
 Born           1   3.1750150066507464E-002
 Born           2   7.7524784860783554E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.423852061198289     
 Born           1   2.6592202543353968E-002
 Born           2   4.6588665773511051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0538390724195112     
 Born           1   3.1933981352463510E-002
 Born           2   7.8958763952813158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422146036799282     
 Born           1   3.1000360810943817E-002
 Born           2   7.2958577152132186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2899363058215232     
 Born           1   3.1000360810950683E-002
 Born           2   7.2958577149171366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0867036903572460     
 Born           1   3.1000360810937006E-002
 Born           2   7.2958577151083464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5444890886863503     
 Born           1   3.1933981352449167E-002
 Born           2   7.8958763964258864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5798227366061894     
 Born           1   3.1000360810944819E-002
 Born           2   7.2958577155357823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0867036903568428     
 Born           1   3.1000360810938609E-002
 Born           2   7.2958577149381240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5798206702292212     
 Born           1   3.1933981352447537E-002
 Born           2   7.8958763967279221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422146036799411     
 Born           1   3.1000360810942200E-002
 Born           2   7.2958577153292106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0867036903573490     
 Born           1   3.1000360810940378E-002
 Born           2   7.2958577155598069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2899363058214481     
 Born           1   3.1000360810940156E-002
 Born           2   7.2958577158656590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5444890886863627     
 Born           1   3.1933981352444997E-002
 Born           2   7.8958763966654869E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   981.47630965694236     
 Born           1   2.6592202543353968E-002
 Born           2   4.6588665773511051E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4081849803129520     
 Born           1   3.1933981352463510E-002
 Born           2   7.8958763952813158E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5422146036799282     
 Born           1   3.1000360810943817E-002
 Born           2   7.2958577152132186E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2899363058215232     
 Born           1   3.1000360810950683E-002
 Born           2   7.2958577149171366E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0867036903572460     
 Born           1   3.1000360810937006E-002
 Born           2   7.2958577151083464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5444890886863503     
 Born           1   3.1933981352449167E-002
 Born           2   7.8958763964258864E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5798227366061894     
 Born           1   3.1000360810944819E-002
 Born           2   7.2958577155357823E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0867036903568428     
 Born           1   3.1000360810938609E-002
 Born           2   7.2958577149381240E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5798206702292212     
 Born           1   3.1933981352447537E-002
 Born           2   7.8958763967279221E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5422146036799411     
 Born           1   3.1000360810942200E-002
 Born           2   7.2958577153292106E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0867036903573490     
 Born           1   3.1000360810940378E-002
 Born           2   7.2958577155598069E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2899363058214481     
 Born           1   3.1000360810940156E-002
 Born           2   7.2958577158656590E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5444890886863627     
 Born           1   3.1933981352444997E-002
 Born           2   7.8958763966654869E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.420153834817516     
 Born           1   2.6703371584916535E-002
 Born           2   4.7217850614188012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3426981421196409     
 Born           1   3.2180188670865383E-002
 Born           2   8.0669152133020140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5725862672193958     
 Born           1   3.1218249399768815E-002
 Born           2   7.4458925258070178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418796402972112     
 Born           1   3.1218249399774245E-002
 Born           2   7.4458925250380867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1474982048186124     
 Born           1   3.1218249399770439E-002
 Born           2   7.4458925248270779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5749119399550708     
 Born           1   3.2180188670864057E-002
 Born           2   8.0669152144383920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4837090493095841     
 Born           1   3.1218249399772149E-002
 Born           2   7.4458925250682113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1474982048182039     
 Born           1   3.1218249399760856E-002
 Born           2   7.4458925252276201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4837070180927947     
 Born           1   3.2180188670865348E-002
 Born           2   8.0669152138313025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5725862672194100     
 Born           1   3.1218249399767108E-002
 Born           2   7.4458925263063200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1474982048187199     
 Born           1   3.1218249399771334E-002
 Born           2   7.4458925258709898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418796402971419     
 Born           1   3.1218249399770307E-002
 Born           2   7.4458925248495304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5749119399550793     
 Born           1   3.2180188670861976E-002
 Born           2   8.0669152147105186E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   967.88224128101979     
 Born           1   2.6703371584916535E-002
 Born           2   4.7217850614188012E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6879778085949058     
 Born           1   3.2180188670865383E-002
 Born           2   8.0669152133020140E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5725862672193958     
 Born           1   3.1218249399768815E-002
 Born           2   7.4458925258070178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2418796402972112     
 Born           1   3.1218249399774245E-002
 Born           2   7.4458925250380867E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1474982048186124     
 Born           1   3.1218249399770439E-002
 Born           2   7.4458925248270779E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5749119399550708     
 Born           1   3.2180188670864057E-002
 Born           2   8.0669152144383920E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4837090493095841     
 Born           1   3.1218249399772149E-002
 Born           2   7.4458925250682113E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1474982048182039     
 Born           1   3.1218249399760856E-002
 Born           2   7.4458925252276201E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4837070180927947     
 Born           1   3.2180188670865348E-002
 Born           2   8.0669152138313025E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5725862672194100     
 Born           1   3.1218249399767108E-002
 Born           2   7.4458925263063200E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1474982048187199     
 Born           1   3.1218249399771334E-002
 Born           2   7.4458925258709898E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2418796402971419     
 Born           1   3.1218249399770307E-002
 Born           2   7.4458925248495304E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5749119399550793     
 Born           1   3.2180188670861976E-002
 Born           2   8.0669152147105186E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.619889698490336     
 Born           1   2.6859670852934350E-002
 Born           2   4.7976502130892106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6595255064336252     
 Born           1   3.2494737598719056E-002
 Born           2   8.2683265705459338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6097701352390055     
 Born           1   3.1499973606437311E-002
 Born           2   7.6229543365459985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2450080015640896     
 Born           1   3.1499973606438608E-002
 Born           2   7.6229543364572972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2219261643126265     
 Born           1   3.1499973606433682E-002
 Born           2   7.6229543365820130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6121560318642492     
 Born           1   3.2494737598714338E-002
 Born           2   8.2683265712540317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5432587144615502     
 Born           1   3.1499973606445054E-002
 Born           2   7.6229543368335005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2219261643122108     
 Born           1   3.1499973606431836E-002
 Born           2   7.6229543367980294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5429634794193792     
 Born           1   3.2494737598712492E-002
 Born           2   8.2683265712925967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6097701352390135     
 Born           1   3.1499973606443986E-002
 Born           2   7.6229543369355049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2219261643127357     
 Born           1   3.1499973606445374E-002
 Born           2   7.6229543361396883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2450080015639404     
 Born           1   3.1499973606439316E-002
 Born           2   7.6229543360793010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6121560318642576     
 Born           1   3.2494737598712117E-002
 Born           2   8.2683265711203455E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   954.88074363091289     
 Born           1   2.6859670852934350E-002
 Born           2   4.7976502130892106E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9932948423399388     
 Born           1   3.2494737598719056E-002
 Born           2   8.2683265705459338E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6097701352390055     
 Born           1   3.1499973606437311E-002
 Born           2   7.6229543365459985E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2450080015640896     
 Born           1   3.1499973606438608E-002
 Born           2   7.6229543364572972E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2219261643126265     
 Born           1   3.1499973606433682E-002
 Born           2   7.6229543365820130E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6121560318642492     
 Born           1   3.2494737598714338E-002
 Born           2   8.2683265712540317E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5432587144615502     
 Born           1   3.1499973606445054E-002
 Born           2   7.6229543368335005E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2219261643122108     
 Born           1   3.1499973606431836E-002
 Born           2   7.6229543367980294E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5429634794193792     
 Born           1   3.2494737598712492E-002
 Born           2   8.2683265712925967E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6097701352390135     
 Born           1   3.1499973606443986E-002
 Born           2   7.6229543369355049E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2219261643127357     
 Born           1   3.1499973606445374E-002
 Born           2   7.6229543361396883E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2450080015639404     
 Born           1   3.1499973606439316E-002
 Born           2   7.6229543360793010E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6121560318642576     
 Born           1   3.2494737598712117E-002
 Born           2   8.2683265711203455E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.175948699538864     
 Born           1   2.7060666440921113E-002
 Born           2   4.8868016387064652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9892355327447540     
 Born           1   3.2879148409752680E-002
 Born           2   8.5018199162949348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6540216692274301     
 Born           1   3.1846795289143873E-002
 Born           2   7.8285071328275670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2842513645494495     
 Born           1   3.1846795289150909E-002
 Born           2   7.8285071321739909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3104990068306206     
 Born           1   3.1846795289154552E-002
 Born           2   7.8285071318142879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6564773409391780     
 Born           1   3.2879148409747129E-002
 Born           2   8.5018199153481024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6212713728878834     
 Born           1   3.1846795289143380E-002
 Born           2   7.8285071324815913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3104990068301943     
 Born           1   3.1846795289160602E-002
 Born           2   7.8285071322830752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6209707432077423     
 Born           1   3.2879148409751993E-002
 Born           2   8.5018199151003026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6540216692274403     
 Born           1   3.1846795289153844E-002
 Born           2   7.8285071321023862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3104990068307343     
 Born           1   3.1846795289143907E-002
 Born           2   7.8285071329779241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2842513645492915     
 Born           1   3.1846795289150527E-002
 Born           2   7.8285071324044774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6564773409391900     
 Born           1   3.2879148409749238E-002
 Born           2   8.5018199149907480E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   942.50137604545193     
 Born           1   2.7060666440921113E-002
 Born           2   4.8868016387064652E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3081605529868252     
 Born           1   3.2879148409752680E-002
 Born           2   8.5018199162949348E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6540216692274301     
 Born           1   3.1846795289143873E-002
 Born           2   7.8285071328275670E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2842513645494495     
 Born           1   3.1846795289150909E-002
 Born           2   7.8285071321739909E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3104990068306206     
 Born           1   3.1846795289154552E-002
 Born           2   7.8285071318142879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6564773409391780     
 Born           1   3.2879148409747129E-002
 Born           2   8.5018199153481024E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6212713728878834     
 Born           1   3.1846795289143380E-002
 Born           2   7.8285071324815913E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3104990068301943     
 Born           1   3.1846795289160602E-002
 Born           2   7.8285071322830752E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6209707432077423     
 Born           1   3.2879148409751993E-002
 Born           2   8.5018199151003026E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6540216692274403     
 Born           1   3.1846795289153844E-002
 Born           2   7.8285071321023862E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3104990068307343     
 Born           1   3.1846795289143907E-002
 Born           2   7.8285071329779241E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2842513645492915     
 Born           1   3.1846795289150527E-002
 Born           2   7.8285071324044774E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6564773409391900     
 Born           1   3.2879148409749238E-002
 Born           2   8.5018199149907480E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.963108133890813     
 Born           1   2.7299077478369193E-002
 Born           2   4.9882960078426124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3232479079735944     
 Born           1   3.3327176810613091E-002
 Born           2   8.7670656298276934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7049609226355180     
 Born           1   3.2252477787132812E-002
 Born           2   8.0621366745445400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3293714572613466     
 Born           1   3.2252477787121654E-002
 Born           2   8.0621366742841349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4124567577518494     
 Born           1   3.2252477787124582E-002
 Born           2   8.0621366743878646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7074958391353987     
 Born           1   3.3327176810626719E-002
 Born           2   8.7670656283712819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7110226650188496     
 Born           1   3.2252477787121238E-002
 Born           2   8.0621366749243252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4124567577514053     
 Born           1   3.2252477787128413E-002
 Born           2   8.0621366737799254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7107158489306178     
 Born           1   3.3327176810612751E-002
 Born           2   8.7670656295929880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7049609226355296     
 Born           1   3.2252477787128454E-002
 Born           2   8.0621366746263471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4124567577519667     
 Born           1   3.2252477787123306E-002
 Born           2   8.0621366746537395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3293714572611770     
 Born           1   3.2252477787134248E-002
 Born           2   8.0621366746496940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7074958391354111     
 Born           1   3.3327176810611120E-002
 Born           2   8.7670656294322997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   930.56700503849390     
 Born           1   2.7299077478369193E-002
 Born           2   4.9882960078426124E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6034772047236983     
 Born           1   3.3327176810613091E-002
 Born           2   8.7670656298276934E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7049609226355180     
 Born           1   3.2252477787132812E-002
 Born           2   8.0621366745445400E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3293714572613466     
 Born           1   3.2252477787121654E-002
 Born           2   8.0621366742841349E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4124567577518494     
 Born           1   3.2252477787124582E-002
 Born           2   8.0621366743878646E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7074958391353987     
 Born           1   3.3327176810626719E-002
 Born           2   8.7670656283712819E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7110226650188496     
 Born           1   3.2252477787121238E-002
 Born           2   8.0621366749243252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4124567577514053     
 Born           1   3.2252477787128413E-002
 Born           2   8.0621366737799254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7107158489306178     
 Born           1   3.3327176810612751E-002
 Born           2   8.7670656295929880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7049609226355296     
 Born           1   3.2252477787128454E-002
 Born           2   8.0621366746263471E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4124567577519667     
 Born           1   3.2252477787123306E-002
 Born           2   8.0621366746537395E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3293714572611770     
 Born           1   3.2252477787134248E-002
 Born           2   8.0621366746496940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7074958391354111     
 Born           1   3.3327176810611120E-002
 Born           2   8.7670656294322997E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.719430002199537     
 Born           1   2.7556964650616154E-002
 Born           2   5.0990837855235588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1815445895870376     
 Born           1   3.3820159992080968E-002
 Born           2   9.0601755552620884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7611620316082242     
 Born           1   3.2698842658273948E-002
 Born           2   8.3201745515529523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3791469675628476     
 Born           1   3.2698842658279867E-002
 Born           2   8.3201745513570438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5249465638530726     
 Born           1   3.2698842658276141E-002
 Born           2   8.3201745520698457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7637845371153871     
 Born           1   3.3820159992088289E-002
 Born           2   9.0601755552777673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8100336260558789     
 Born           1   3.2698842658281380E-002
 Born           2   8.3201745516781560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5249465638526187     
 Born           1   3.2698842658276092E-002
 Born           2   8.3201745523320085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8097199918486684     
 Born           1   3.3820159992088518E-002
 Born           2   9.0601755549826366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7611620316082357     
 Born           1   3.2698842658274843E-002
 Born           2   8.3201745512343148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5249465638531925     
 Born           1   3.2698842658274989E-002
 Born           2   8.3201745519194113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3791469675626686     
 Born           1   3.2698842658271443E-002
 Born           2   8.3201745514809451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7637845371153964     
 Born           1   3.3820159992083869E-002
 Born           2   9.0601755555419752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   918.60451870416398     
 Born           1   2.7556964650616154E-002
 Born           2   5.0990837855235588E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1815445895870376     
 Born           1   3.3820159992080968E-002
 Born           2   9.0601755552620884E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7611620316082242     
 Born           1   3.2698842658273948E-002
 Born           2   8.3201745515529523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3791469675628476     
 Born           1   3.2698842658279867E-002
 Born           2   8.3201745513570438E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5249465638530726     
 Born           1   3.2698842658276141E-002
 Born           2   8.3201745520698457E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7637845371153871     
 Born           1   3.3820159992088289E-002
 Born           2   9.0601755552777673E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8100336260558789     
 Born           1   3.2698842658281380E-002
 Born           2   8.3201745516781560E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5249465638526187     
 Born           1   3.2698842658276092E-002
 Born           2   8.3201745523320085E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8097199918486684     
 Born           1   3.3820159992088518E-002
 Born           2   9.0601755549826366E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7611620316082357     
 Born           1   3.2698842658274843E-002
 Born           2   8.3201745512343148E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5249465638531925     
 Born           1   3.2698842658274989E-002
 Born           2   8.3201745519194113E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3791469675626686     
 Born           1   3.2698842658271443E-002
 Born           2   8.3201745514809451E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7637845371153964     
 Born           1   3.3820159992083869E-002
 Born           2   9.0601755555419752E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.403657117822583     
 Born           1   2.7801294772170210E-002
 Born           2   5.2129835565592020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1644244991094563     
 Born           1   3.4321344972211669E-002
 Born           2   9.3716913945050400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8196373985758716     
 Born           1   3.3150382349961829E-002
 Born           2   8.5938864495035646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4310048114463041     
 Born           1   3.3150382349973473E-002
 Born           2   8.5938864485999824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419904667065284     
 Born           1   3.3150382349973195E-002
 Born           2   8.5938864489437924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8223530740524061     
 Born           1   3.4321344972212682E-002
 Born           2   9.3716913951273138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9130997847337987     
 Born           1   3.3150382349967950E-002
 Born           2   8.5938864495772985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419904667060647     
 Born           1   3.3150382349970975E-002
 Born           2   8.5938864483693699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9127790396016895     
 Born           1   3.4321344972207644E-002
 Born           2   9.3716913954292492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8196373985758876     
 Born           1   3.3150382349969587E-002
 Born           2   8.5938864496366328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419904667066589     
 Born           1   3.3150382349977525E-002
 Born           2   8.5938864484580413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4310048114461149     
 Born           1   3.3150382349979045E-002
 Born           2   8.5938864482831162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8223530740524176     
 Born           1   3.4321344972208463E-002
 Born           2   9.3716913951825742E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   905.75417885373577     
 Born           1   2.7801294772170210E-002
 Born           2   5.2129835565592020E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1644244991094563     
 Born           1   3.4321344972211669E-002
 Born           2   9.3716913945050400E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8196373985758716     
 Born           1   3.3150382349961829E-002
 Born           2   8.5938864495035646E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4310048114463041     
 Born           1   3.3150382349973473E-002
 Born           2   8.5938864485999824E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6419904667065284     
 Born           1   3.3150382349973195E-002
 Born           2   8.5938864489437924E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8223530740524061     
 Born           1   3.4321344972212682E-002
 Born           2   9.3716913951273138E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9130997847337987     
 Born           1   3.3150382349967950E-002
 Born           2   8.5938864495772985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6419904667060647     
 Born           1   3.3150382349970975E-002
 Born           2   8.5938864483693699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9127790396016895     
 Born           1   3.4321344972207644E-002
 Born           2   9.3716913954292492E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8196373985758876     
 Born           1   3.3150382349969587E-002
 Born           2   8.5938864496366328E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6419904667066589     
 Born           1   3.3150382349977525E-002
 Born           2   8.5938864484580413E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4310048114461149     
 Born           1   3.3150382349979045E-002
 Born           2   8.5938864482831162E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8223530740524176     
 Born           1   3.4321344972208463E-002
 Born           2   9.3716913951825742E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.754106206440071     
 Born           1   2.7980458983070819E-002
 Born           2   5.3197312066700022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.247386620571577     
 Born           1   3.4770807642648699E-002
 Born           2   9.6844628014677869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8753455040915639     
 Born           1   3.3549488694928693E-002
 Born           2   8.8675786985373544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4805899168291834     
 Born           1   3.3549488694939331E-002
 Born           2   8.8675786973586206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7535003978476693     
 Born           1   3.3549488694934224E-002
 Born           2   8.8675786976093654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8781549009549368     
 Born           1   3.4770807642647519E-002
 Born           2   9.6844628015642728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0114289021723630     
 Born           1   3.3549488694940399E-002
 Born           2   8.8675786983283175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7535003978471924     
 Born           1   3.3549488694938248E-002
 Born           2   8.8675786973845750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0111013287532113     
 Born           1   3.4770807642646291E-002
 Born           2   9.6844628017184016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8753455040915723     
 Born           1   3.3549488694939483E-002
 Born           2   8.8675786988476991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7535003978478043     
 Born           1   3.3549488694940031E-002
 Born           2   8.8675786976570147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4805899168289747     
 Born           1   3.3549488694939782E-002
 Born           2   8.8675786980215343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8781549009549514     
 Born           1   3.4770807642653188E-002
 Born           2   9.6844628014621355E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   890.72947736323954     
 Born           1   2.7980458983070819E-002
 Born           2   5.3197312066700022E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.247386620571577     
 Born           1   3.4770807642648699E-002
 Born           2   9.6844628014677869E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8753455040915639     
 Born           1   3.3549488694928693E-002
 Born           2   8.8675786985373544E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4805899168291834     
 Born           1   3.3549488694939331E-002
 Born           2   8.8675786973586206E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7535003978476693     
 Born           1   3.3549488694934224E-002
 Born           2   8.8675786976093654E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8781549009549368     
 Born           1   3.4770807642647519E-002
 Born           2   9.6844628015642728E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0114289021723630     
 Born           1   3.3549488694940399E-002
 Born           2   8.8675786983283175E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7535003978471924     
 Born           1   3.3549488694938248E-002
 Born           2   8.8675786973845750E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0111013287532113     
 Born           1   3.4770807642646291E-002
 Born           2   9.6844628017184016E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8753455040915723     
 Born           1   3.3549488694939483E-002
 Born           2   8.8675786988476991E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7535003978478043     
 Born           1   3.3549488694940031E-002
 Born           2   8.8675786976570147E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4805899168289747     
 Born           1   3.3549488694939782E-002
 Born           2   8.8675786980215343E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8781549009549514     
 Born           1   3.4770807642653188E-002
 Born           2   9.6844628014621355E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   55.248670126336563     
 Born           1   2.8025213983798248E-002
 Born           2   5.4047914300945019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.372393179294523     
 Born           1   3.5084786386747523E-002
 Born           2   9.9725190896269629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9210459922139687     
 Born           1   3.3815973068633334E-002
 Born           2   9.1176311879367271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5216329046568391     
 Born           1   3.3815973068649356E-002
 Born           2   9.1176311885115033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8449880101519200     
 Born           1   3.3815973068641911E-002
 Born           2   9.1176311883124072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9239420266510581     
 Born           1   3.5084786386748293E-002
 Born           2   9.9725190899302318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0923826741436393     
 Born           1   3.3815973068632453E-002
 Born           2   9.1176311884241532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8449880101514227     
 Born           1   3.3815973068642376E-002
 Born           2   9.1176311884216542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0920493859463578     
 Born           1   3.5084786386750701E-002
 Born           2   9.9725190899905487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9210459922139802     
 Born           1   3.3815973068640287E-002
 Born           2   9.1176311882926043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8449880101520604     
 Born           1   3.3815973068646914E-002
 Born           2   9.1176311886917343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5216329046566184     
 Born           1   3.3815973068636124E-002
 Born           2   9.1176311882164052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9239420266510674     
 Born           1   3.5084786386752921E-002
 Born           2   9.9725190897367126E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   871.92104347030318     
 Born           1   2.8025213983798248E-002
 Born           2   5.4047914300945019E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.372393179294523     
 Born           1   3.5084786386747523E-002
 Born           2   9.9725190896269629E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9210459922139687     
 Born           1   3.3815973068633334E-002
 Born           2   9.1176311879367271E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5216329046568391     
 Born           1   3.3815973068649356E-002
 Born           2   9.1176311885115033E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8449880101519200     
 Born           1   3.3815973068641911E-002
 Born           2   9.1176311883124072E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9239420266510581     
 Born           1   3.5084786386748293E-002
 Born           2   9.9725190899302318E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0923826741436393     
 Born           1   3.3815973068632453E-002
 Born           2   9.1176311884241532E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8449880101514227     
 Born           1   3.3815973068642376E-002
 Born           2   9.1176311884216542E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0920493859463578     
 Born           1   3.5084786386750701E-002
 Born           2   9.9725190899905487E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9210459922139802     
 Born           1   3.3815973068640287E-002
 Born           2   9.1176311882926043E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8449880101520604     
 Born           1   3.3815973068646914E-002
 Born           2   9.1176311886917343E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5216329046566184     
 Born           1   3.3815973068636124E-002
 Born           2   9.1176311882164052E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9239420266510674     
 Born           1   3.5084786386752921E-002
 Born           2   9.9725190897367126E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   62.071681276448750     
 Born           1   2.7858958270708958E-002
 Born           2   5.4510103312821519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.443279775841454     
 Born           1   3.5165329106794700E-002
 Born           2   1.0202876775653393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480214455716212     
 Born           1   3.3856508989286556E-002
 Born           2   9.3142153376146456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5465662340832367     
 Born           1   3.3856508989296083E-002
 Born           2   9.3142153374134096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8990087482767288     
 Born           1   3.3856508989292412E-002
 Born           2   9.3142153378728985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9509873131543625     
 Born           1   3.5165329106801937E-002
 Born           2   1.0202876775096060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1407296665949875     
 Born           1   3.3856508989285182E-002
 Born           2   9.3142153371503401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8990087482762279     
 Born           1   3.3856508989292988E-002
 Born           2   9.3142153372506234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1403927836019854     
 Born           1   3.5165329106793382E-002
 Born           2   1.0202876775602279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480214455716314     
 Born           1   3.3856508989288311E-002
 Born           2   9.3142153364501231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8990087482768772     
 Born           1   3.3856508989301891E-002
 Born           2   9.3142153375172409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5465662340830093     
 Born           1   3.3856508989296631E-002
 Born           2   9.3142153364146209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9509873131543762     
 Born           1   3.5165329106797705E-002
 Born           2   1.0202876775465319E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   847.74875765373542     
 Born           1   2.7858958270708958E-002
 Born           2   5.4510103312821519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.443279775841454     
 Born           1   3.5165329106794700E-002
 Born           2   1.0202876775653393E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9480214455716212     
 Born           1   3.3856508989286556E-002
 Born           2   9.3142153376146456E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5465662340832367     
 Born           1   3.3856508989296083E-002
 Born           2   9.3142153374134096E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8990087482767288     
 Born           1   3.3856508989292412E-002
 Born           2   9.3142153378728985E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9509873131543625     
 Born           1   3.5165329106801937E-002
 Born           2   1.0202876775096060E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1407296665949875     
 Born           1   3.3856508989285182E-002
 Born           2   9.3142153371503401E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8990087482762279     
 Born           1   3.3856508989292988E-002
 Born           2   9.3142153372506234E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1403927836019854     
 Born           1   3.5165329106793382E-002
 Born           2   1.0202876775602279E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9480214455716314     
 Born           1   3.3856508989288311E-002
 Born           2   9.3142153364501231E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8990087482768772     
 Born           1   3.3856508989301891E-002
 Born           2   9.3142153375172409E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5465662340830093     
 Born           1   3.3856508989296631E-002
 Born           2   9.3142153364146209E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9509873131543762     
 Born           1   3.5165329106797705E-002
 Born           2   1.0202876775465319E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   67.193220872253846     
 Born           1   2.7420078100702447E-002
 Born           2   5.4429084984327603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.338980640258994     
 Born           1   3.4924688279451235E-002
 Born           2   1.0342159961529048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480941271376353     
 Born           1   3.3588158994633868E-002
 Born           2   9.4273728008214134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482633421836205     
 Born           1   3.3588158994641210E-002
 Born           2   9.4273728005267069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8991972665383265     
 Born           1   3.3588158994636470E-002
 Born           2   9.4273728007026648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511031517566244     
 Born           1   3.4924688279450528E-002
 Born           2   1.0342159960406819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1421599328908716     
 Born           1   3.3588158994639149E-002
 Born           2   9.4273727988948431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8991972665378167     
 Born           1   3.3588158994629469E-002
 Born           2   9.4273728007139649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1418225280956076     
 Born           1   3.4924688279452859E-002
 Born           2   1.0342159961061056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480941271376477     
 Born           1   3.3588158994636456E-002
 Born           2   9.4273727996779366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8991972665384731     
 Born           1   3.3588158994634396E-002
 Born           2   9.4273728009618013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5482633421833834     
 Born           1   3.3588158994628921E-002
 Born           2   9.4273727999835704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511031517566320     
 Born           1   3.4924688279454746E-002
 Born           2   1.0342159960665512E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   817.27691050709984     
 Born           1   2.7420078100702447E-002
 Born           2   5.4429084984327603E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.338980640258994     
 Born           1   3.4924688279451235E-002
 Born           2   1.0342159961529048E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9480941271376353     
 Born           1   3.3588158994633868E-002
 Born           2   9.4273728008214134E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5482633421836205     
 Born           1   3.3588158994641210E-002
 Born           2   9.4273728005267069E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8991972665383265     
 Born           1   3.3588158994636470E-002
 Born           2   9.4273728007026648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9511031517566244     
 Born           1   3.4924688279450528E-002
 Born           2   1.0342159960406819E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1421599328908716     
 Born           1   3.3588158994639149E-002
 Born           2   9.4273727988948431E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8991972665378167     
 Born           1   3.3588158994629469E-002
 Born           2   9.4273728007139649E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1418225280956076     
 Born           1   3.4924688279452859E-002
 Born           2   1.0342159961061056E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9480941271376477     
 Born           1   3.3588158994636456E-002
 Born           2   9.4273727996779366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8991972665384731     
 Born           1   3.3588158994634396E-002
 Born           2   9.4273728009618013E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5482633421833834     
 Born           1   3.3588158994628921E-002
 Born           2   9.4273727999835704E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9511031517566320     
 Born           1   3.4924688279454746E-002
 Born           2   1.0342159960665512E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.633227969411266     
 Born           1   2.6690478308466020E-002
 Born           2   5.3727494739641320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.949747895642245     
 Born           1   3.4320020262164401E-002
 Born           2   1.0367489558874774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9166325881220798     
 Born           1   3.2971584521042777E-002
 Born           2   9.4369085724906154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5226428085908545     
 Born           1   3.2971584521050389E-002
 Born           2   9.4369085719056816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362838415671865     
 Born           1   3.2971584521047176E-002
 Born           2   9.4369085724405267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9196512677916933     
 Born           1   3.4320020262167669E-002
 Born           2   1.0367489558811669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0885336400874088     
 Born           1   3.2971584521058285E-002
 Born           2   9.4369085728190257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362838415666740     
 Born           1   3.2971584521046274E-002
 Born           2   9.4369085725726421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0881993406016992     
 Born           1   3.4320020262156810E-002
 Born           2   1.0367489558953704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9166325881220914     
 Born           1   3.2971584521035192E-002
 Born           2   9.4369085726676535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362838415673375     
 Born           1   3.2971584521048702E-002
 Born           2   9.4369085734314780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5226428085906107     
 Born           1   3.2971584521050659E-002
 Born           2   9.4369085723753105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9196512677917021     
 Born           1   3.4320020262162451E-002
 Born           2   1.0367489558538399E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   780.87548574433322     
 Born           1   2.6690478308466020E-002
 Born           2   5.3727494739641320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.949747895642245     
 Born           1   3.4320020262164401E-002
 Born           2   1.0367489558874774E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9166325881220798     
 Born           1   3.2971584521042777E-002
 Born           2   9.4369085724906154E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5226428085908545     
 Born           1   3.2971584521050389E-002
 Born           2   9.4369085719056816E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8362838415671865     
 Born           1   3.2971584521047176E-002
 Born           2   9.4369085724405267E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9196512677916933     
 Born           1   3.4320020262167669E-002
 Born           2   1.0367489558811669E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0885336400874088     
 Born           1   3.2971584521058285E-002
 Born           2   9.4369085728190257E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8362838415666740     
 Born           1   3.2971584521046274E-002
 Born           2   9.4369085725726421E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0881993406016992     
 Born           1   3.4320020262156810E-002
 Born           2   1.0367489558953704E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9166325881220914     
 Born           1   3.2971584521035192E-002
 Born           2   9.4369085726676535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8362838415673375     
 Born           1   3.2971584521048702E-002
 Born           2   9.4369085734314780E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5226428085906107     
 Born           1   3.2971584521050659E-002
 Born           2   9.4369085723753105E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9196512677917021     
 Born           1   3.4320020262162451E-002
 Born           2   1.0367489558538399E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.819696750982644     
 Born           1   2.5713990690795625E-002
 Born           2   5.2451841254681791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.221973272646109     
 Born           1   3.3380919791680827E-002
 Born           2   1.0276768913390603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550942650086815     
 Born           1   3.2037109316973726E-002
 Born           2   9.3416343039134521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4708828027643879     
 Born           1   3.2037109316985765E-002
 Born           2   9.3416343029160959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131826036660476     
 Born           1   3.2037109316979472E-002
 Born           2   9.3416343032348201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8580883549717524     
 Born           1   3.3380919791671411E-002
 Born           2   1.0276768914562158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9823292344228740     
 Born           1   3.2037109316987049E-002
 Born           2   9.3416343029130737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131826036655466     
 Born           1   3.2037109316989117E-002
 Born           2   9.3416343032180855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9820015263720867     
 Born           1   3.3380919791676754E-002
 Born           2   1.0276768913603453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550942650086908     
 Born           1   3.2037109316976460E-002
 Born           2   9.3416343037090502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131826036662048     
 Born           1   3.2037109316984703E-002
 Born           2   9.3416343023867369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4708828027641472     
 Born           1   3.2037109316982129E-002
 Born           2   9.3416343034638335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8580883549717608     
 Born           1   3.3380919791677781E-002
 Born           2   1.0276768913612609E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   740.49076388127003     
 Born           1   2.5713990690795625E-002
 Born           2   5.2451841254681791E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.221973272646109     
 Born           1   3.3380919791680827E-002
 Born           2   1.0276768913390603E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8550942650086815     
 Born           1   3.2037109316973726E-002
 Born           2   9.3416343039134521E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4708828027643879     
 Born           1   3.2037109316985765E-002
 Born           2   9.3416343029160959E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7131826036660476     
 Born           1   3.2037109316979472E-002
 Born           2   9.3416343032348201E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8580883549717524     
 Born           1   3.3380919791671411E-002
 Born           2   1.0276768914562158E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9823292344228740     
 Born           1   3.2037109316987049E-002
 Born           2   9.3416343029130737E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7131826036655466     
 Born           1   3.2037109316989117E-002
 Born           2   9.3416343032180855E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9820015263720867     
 Born           1   3.3380919791676754E-002
 Born           2   1.0276768913603453E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8550942650086908     
 Born           1   3.2037109316976460E-002
 Born           2   9.3416343037090502E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7131826036662048     
 Born           1   3.2037109316984703E-002
 Born           2   9.3416343023867369E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4708828027641472     
 Born           1   3.2037109316982129E-002
 Born           2   9.3416343034638335E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8580883549717608     
 Born           1   3.3380919791677781E-002
 Born           2   1.0276768913612609E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.826431364965188     
 Born           1   2.4589568793034408E-002
 Born           2   5.0770241619549716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.187491255281181     
 Born           1   3.2209730870779101E-002
 Born           2   1.0091585551918619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7713223675983683     
 Born           1   3.0884519083098552E-002
 Born           2   9.1618317866090372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996990158348521     
 Born           1   3.0884519083107891E-002
 Born           2   9.1618317864767808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5455861973022955     
 Born           1   3.0884519083103180E-002
 Born           2   9.1618317868656448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742638478594186     
 Born           1   3.2209730870776825E-002
 Born           2   1.0091585552281309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8371780216168689     
 Born           1   3.0884519083109532E-002
 Born           2   9.1618317859878503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5455861973018061     
 Born           1   3.0884519083098309E-002
 Born           2   9.1618317867724522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8368595140558206     
 Born           1   3.2209730870780509E-002
 Born           2   1.0091585551897408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7713223675983798     
 Born           1   3.0884519083107329E-002
 Born           2   9.1618317861475330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5455861973024501     
 Born           1   3.0884519083103957E-002
 Born           2   9.1618317866219907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996990158346096     
 Born           1   3.0884519083108526E-002
 Born           2   9.1618317862452589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742638478594244     
 Born           1   3.2209730870777997E-002
 Born           2   1.0091585551464084E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   699.22117851384110     
 Born           1   2.4589568793034408E-002
 Born           2   5.0770241619549716E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.187491255281181     
 Born           1   3.2209730870779101E-002
 Born           2   1.0091585551918619E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7713223675983683     
 Born           1   3.0884519083098552E-002
 Born           2   9.1618317866090372E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3996990158348521     
 Born           1   3.0884519083107891E-002
 Born           2   9.1618317864767808E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5455861973022955     
 Born           1   3.0884519083103180E-002
 Born           2   9.1618317868656448E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7742638478594186     
 Born           1   3.2209730870776825E-002
 Born           2   1.0091585552281309E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8371780216168689     
 Born           1   3.0884519083109532E-002
 Born           2   9.1618317859878503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5455861973018061     
 Born           1   3.0884519083098309E-002
 Born           2   9.1618317867724522E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8368595140558206     
 Born           1   3.2209730870780509E-002
 Born           2   1.0091585551897408E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7713223675983798     
 Born           1   3.0884519083107329E-002
 Born           2   9.1618317861475330E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5455861973024501     
 Born           1   3.0884519083103957E-002
 Born           2   9.1618317866219907E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3996990158346096     
 Born           1   3.0884519083108526E-002
 Born           2   9.1618317862452589E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7742638478594244     
 Born           1   3.2209730870777997E-002
 Born           2   1.0091585551464084E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   58.309473382212573     
 Born           1   2.3441765905707155E-002
 Born           2   4.8919912621981123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.929429047730922     
 Born           1   3.0951931500292830E-002
 Born           2   9.8503621077524834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6772184024572034     
 Born           1   2.9654278016059736E-002
 Born           2   8.9328793230478043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3193468380110240     
 Born           1   2.9654278016054105E-002
 Born           2   8.9328793238312691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3573088479389712     
 Born           1   2.9654278016059882E-002
 Born           2   8.9328793228625629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6800904652694109     
 Born           1   3.0951931500294946E-002
 Born           2   9.8503621078572078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6738152836941191     
 Born           1   2.9654278016060149E-002
 Born           2   8.9328793230439621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3573088479384845     
 Born           1   2.9654278016060381E-002
 Born           2   8.9328793226415714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6735072340969195     
 Born           1   3.0951931500294051E-002
 Born           2   9.8503621080561711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6772184024572092     
 Born           1   2.9654278016059077E-002
 Born           2   8.9328793228363157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3573088479391116     
 Born           1   2.9654278016056388E-002
 Born           2   8.9328793237637762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3193468380107838     
 Born           1   2.9654278016057904E-002
 Born           2   8.9328793229350527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6800904652694197     
 Born           1   3.0951931500290915E-002
 Born           2   9.8503621076366309E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   660.40581917737575     
 Born           1   2.3441765905707155E-002
 Born           2   4.8919912621981123E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.929429047730922     
 Born           1   3.0951931500292830E-002
 Born           2   9.8503621077524834E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6772184024572034     
 Born           1   2.9654278016059736E-002
 Born           2   8.9328793230478043E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3193468380110240     
 Born           1   2.9654278016054105E-002
 Born           2   8.9328793238312691E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3573088479389712     
 Born           1   2.9654278016059882E-002
 Born           2   8.9328793228625629E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6800904652694109     
 Born           1   3.0951931500294946E-002
 Born           2   9.8503621078572078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6738152836941191     
 Born           1   2.9654278016060149E-002
 Born           2   8.9328793230439621E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3573088479384845     
 Born           1   2.9654278016060381E-002
 Born           2   8.9328793226415714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6735072340969195     
 Born           1   3.0951931500294051E-002
 Born           2   9.8503621080561711E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6772184024572092     
 Born           1   2.9654278016059077E-002
 Born           2   8.9328793228363157E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3573088479391116     
 Born           1   2.9654278016056388E-002
 Born           2   8.9328793237637762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3193468380107838     
 Born           1   2.9654278016057904E-002
 Born           2   8.9328793229350527E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6800904652694197     
 Born           1   3.0951931500290915E-002
 Born           2   9.8503621076366309E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   50.193027263869155     
 Born           1   2.2387455430149427E-002
 Born           2   4.7139418213245871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.562433591639888     
 Born           1   2.9755610971912434E-002
 Born           2   9.5964607130928273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5853145747026294     
 Born           1   2.8488594389051908E-002
 Born           2   8.6943921676522847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2406586058199487     
 Born           1   2.8488594389049042E-002
 Born           2   8.6943921675555739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734276850860796     
 Born           1   2.8488594389051883E-002
 Born           2   8.6943921676290936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5881131315390338     
 Born           1   2.9755610971906384E-002
 Born           2   9.5964607131472366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5141014186422863     
 Born           1   2.8488594389055020E-002
 Born           2   8.6943921673715969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734276850856133     
 Born           1   2.8488594389049004E-002
 Born           2   8.6943921677918730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5138036504546255     
 Born           1   2.9755610971909627E-002
 Born           2   9.5964607129907253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5853145747026360     
 Born           1   2.8488594389055637E-002
 Born           2   8.6943921670322268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734276850862173     
 Born           1   2.8488594389050260E-002
 Born           2   8.6943921676804292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2406586058197098     
 Born           1   2.8488594389055058E-002
 Born           2   8.6943921674773256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5881131315390298     
 Born           1   2.9755610971906047E-002
 Born           2   9.5964607129847202E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   626.79072537233264     
 Born           1   2.2387455430149427E-002
 Born           2   4.7139418213245871E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.562433591639888     
 Born           1   2.9755610971912434E-002
 Born           2   9.5964607130928273E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5853145747026294     
 Born           1   2.8488594389051908E-002
 Born           2   8.6943921676522847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2406586058199487     
 Born           1   2.8488594389049042E-002
 Born           2   8.6943921675555739E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1734276850860796     
 Born           1   2.8488594389051883E-002
 Born           2   8.6943921676290936E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5881131315390338     
 Born           1   2.9755610971906384E-002
 Born           2   9.5964607131472366E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5141014186422863     
 Born           1   2.8488594389055020E-002
 Born           2   8.6943921673715969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1734276850856133     
 Born           1   2.8488594389049004E-002
 Born           2   8.6943921677918730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5138036504546255     
 Born           1   2.9755610971909627E-002
 Born           2   9.5964607129907253E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5853145747026360     
 Born           1   2.8488594389055637E-002
 Born           2   8.6943921670322268E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1734276850862173     
 Born           1   2.8488594389050260E-002
 Born           2   8.6943921676804292E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2406586058197098     
 Born           1   2.8488594389055058E-002
 Born           2   8.6943921674773256E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5881131315390298     
 Born           1   2.9755610971906047E-002
 Born           2   9.5964607129847202E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   41.330438201476248     
 Born           1   2.1515749885721119E-002
 Born           2   4.5622076042467494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.190812763237686     
 Born           1   2.8742106777681665E-002
 Born           2   9.3681613590901924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5061537575297970     
 Born           1   2.7503463956640422E-002
 Born           2   8.4811646771485163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1727682131736348     
 Born           1   2.7503463956653290E-002
 Born           2   8.4811646768227081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0150397288748945     
 Born           1   2.7503463956652409E-002
 Born           2   8.4811646766919736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5088859935708103     
 Born           1   2.8742106777681593E-002
 Born           2   9.3681613596042045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3764433334868214     
 Born           1   2.7503463956637726E-002
 Born           2   8.4811646774431265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0150397288744371     
 Born           1   2.7503463956647191E-002
 Born           2   8.4811646769104892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3761544569147786     
 Born           1   2.8742106777683941E-002
 Born           2   9.3681613591536738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5061537575298085     
 Born           1   2.7503463956641057E-002
 Born           2   8.4811646769584651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0150397288750357     
 Born           1   2.7503463956652374E-002
 Born           2   8.4811646765456971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1727682131734047     
 Born           1   2.7503463956639548E-002
 Born           2   8.4811646774461853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5088859935708148     
 Born           1   2.8742106777686675E-002
 Born           2   9.3681613593840735E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   600.16533270291097     
 Born           1   2.1515749885721119E-002
 Born           2   4.5622076042467494E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.190812763237686     
 Born           1   2.8742106777681665E-002
 Born           2   9.3681613590901924E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5061537575297970     
 Born           1   2.7503463956640422E-002
 Born           2   8.4811646771485163E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1727682131736348     
 Born           1   2.7503463956653290E-002
 Born           2   8.4811646768227081E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0150397288748945     
 Born           1   2.7503463956652409E-002
 Born           2   8.4811646766919736E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5088859935708103     
 Born           1   2.8742106777681593E-002
 Born           2   9.3681613596042045E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3764433334868214     
 Born           1   2.7503463956637726E-002
 Born           2   8.4811646774431265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0150397288744371     
 Born           1   2.7503463956647191E-002
 Born           2   8.4811646769104892E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3761544569147786     
 Born           1   2.8742106777683941E-002
 Born           2   9.3681613591536738E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5061537575298085     
 Born           1   2.7503463956641057E-002
 Born           2   8.4811646769584651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0150397288750357     
 Born           1   2.7503463956652374E-002
 Born           2   8.4811646765456971E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1727682131734047     
 Born           1   2.7503463956639548E-002
 Born           2   8.4811646774461853E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5088859935708148     
 Born           1   2.8742106777686675E-002
 Born           2   9.3681613593840735E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   32.313504620972729     
 Born           1   2.0884223362925402E-002
 Born           2   4.4501066927655963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.891174238832267     
 Born           1   2.7995657694375835E-002
 Born           2   9.1938620087038506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4472407730586250     
 Born           1   2.6779056596698492E-002
 Born           2   8.3189019669995876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1221911560880882     
 Born           1   2.6779056596691060E-002
 Born           2   8.3189019674223980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8971630195654798     
 Born           1   2.6779056596697590E-002
 Born           2   8.3189019668991566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4499222694847704     
 Born           1   2.7995657694372320E-002
 Born           2   9.1938620092926862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2739545284494893     
 Born           1   2.6779056596700532E-002
 Born           2   8.3189019665839398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8971630195650224     
 Born           1   2.6779056596696969E-002
 Born           2   8.3189019665806831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2736722856393472     
 Born           1   2.7995657694374742E-002
 Born           2   9.1938620090353603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4472407730586339     
 Born           1   2.6779056596693215E-002
 Born           2   8.3189019673422335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8971630195656264     
 Born           1   2.6779056596686189E-002
 Born           2   8.3189019675010081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1221911560878590     
 Born           1   2.6779056596696851E-002
 Born           2   8.3189019671079523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4499222694847798     
 Born           1   2.7995657694370707E-002
 Born           2   9.1938620090348914E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   581.45077476823224     
 Born           1   2.0884223362925402E-002
 Born           2   4.4501066927655963E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.891174238832267     
 Born           1   2.7995657694375835E-002
 Born           2   9.1938620087038506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4472407730586250     
 Born           1   2.6779056596698492E-002
 Born           2   8.3189019669995876E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1221911560880882     
 Born           1   2.6779056596691060E-002
 Born           2   8.3189019674223980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8971630195654798     
 Born           1   2.6779056596697590E-002
 Born           2   8.3189019668991566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4499222694847704     
 Born           1   2.7995657694372320E-002
 Born           2   9.1938620092926862E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2739545284494893     
 Born           1   2.6779056596700532E-002
 Born           2   8.3189019665839398E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8971630195650224     
 Born           1   2.6779056596696969E-002
 Born           2   8.3189019665806831E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2736722856393472     
 Born           1   2.7995657694374742E-002
 Born           2   9.1938620090353603E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4472407730586339     
 Born           1   2.6779056596693215E-002
 Born           2   8.3189019673422335E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8971630195656264     
 Born           1   2.6779056596686189E-002
 Born           2   8.3189019675010081E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1221911560878590     
 Born           1   2.6779056596696851E-002
 Born           2   8.3189019671079523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4499222694847798     
 Born           1   2.7995657694370707E-002
 Born           2   9.1938620090348914E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.450979387344461     
 Born           1   2.0524754880613571E-002
 Born           2   4.3855563989198543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.710919280837938     
 Born           1   2.7566521290965065E-002
 Born           2   9.0916040494850930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4131666708676245     
 Born           1   2.6362978406147420E-002
 Born           2   8.2238752327192752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0929213121379591     
 Born           1   2.6362978406144860E-002
 Born           2   8.2238752333086828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289850110281174     
 Born           1   2.6362978406136574E-002
 Born           2   8.2238752335129315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4158183635604655     
 Born           1   2.7566521290968569E-002
 Born           2   9.0916040488039104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2146634941391250     
 Born           1   2.6362978406149117E-002
 Born           2   8.2238752330319185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289850110276680     
 Born           1   2.6362978406150074E-002
 Born           2   8.2238752327041547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2143850936025551     
 Born           1   2.7566521290964388E-002
 Born           2   9.0916040488549100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4131666708676307     
 Born           1   2.6362978406149710E-002
 Born           2   8.2238752328081093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289850110282506     
 Born           1   2.6362978406136342E-002
 Born           2   8.2238752334130101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0929213121377273     
 Born           1   2.6362978406147645E-002
 Born           2   8.2238752327778967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4158183635604624     
 Born           1   2.7566521290969932E-002
 Born           2   9.0916040489078150E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   570.99826304191299     
 Born           1   2.0524754880613571E-002
 Born           2   4.3855563989198543E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.710919280837938     
 Born           1   2.7566521290965065E-002
 Born           2   9.0916040494850930E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4131666708676245     
 Born           1   2.6362978406147420E-002
 Born           2   8.2238752327192752E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0929213121379591     
 Born           1   2.6362978406144860E-002
 Born           2   8.2238752333086828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8289850110281174     
 Born           1   2.6362978406136574E-002
 Born           2   8.2238752335129315E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4158183635604655     
 Born           1   2.7566521290968569E-002
 Born           2   9.0916040488039104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2146634941391250     
 Born           1   2.6362978406149117E-002
 Born           2   8.2238752330319185E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8289850110276680     
 Born           1   2.6362978406150074E-002
 Born           2   8.2238752327041547E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2143850936025551     
 Born           1   2.7566521290964388E-002
 Born           2   9.0916040488549100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4131666708676307     
 Born           1   2.6362978406149710E-002
 Born           2   8.2238752328081093E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8289850110282506     
 Born           1   2.6362978406136342E-002
 Born           2   8.2238752334130101E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0929213121377273     
 Born           1   2.6362978406147645E-002
 Born           2   8.2238752327778967E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4158183635604624     
 Born           1   2.7566521290969932E-002
 Born           2   9.0916040489078150E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.581121303006597     
 Born           1   1.9144053077384947E-002
 Born           2   4.1330584226244469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.964684107164658     
 Born           1   2.5891587765907612E-002
 Born           2   8.6801380774122463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2789313811467160     
 Born           1   2.4741379460798723E-002
 Born           2   7.8424987566781343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9775102520663912     
 Born           1   2.4741379460797061E-002
 Born           2   7.8424987568223603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5603942784105396     
 Born           1   2.4741379460801755E-002
 Born           2   7.8424987565085393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2814629222629725     
 Born           1   2.5891587765909194E-002
 Born           2   8.6801380773568517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9810048318068092     
 Born           1   2.4741379460802262E-002
 Born           2   7.8424987563145362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5603942784101079     
 Born           1   2.4741379460796277E-002
 Born           2   7.8424987569787889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9807416005247784     
 Born           1   2.5891587765905163E-002
 Born           2   8.6801380774235247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2789313811467182     
 Born           1   2.4741379460801675E-002
 Born           2   7.8424987561534726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5603942784106684     
 Born           1   2.4741379460803674E-002
 Born           2   7.8424987565943824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9775102520661700     
 Born           1   2.4741379460796912E-002
 Born           2   7.8424987567151950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2814629222629721     
 Born           1   2.5891587765909843E-002
 Born           2   8.6801380774905080E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   532.11093616905441     
 Born           1   1.9144053077384947E-002
 Born           2   4.1330584226244469E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.964684107164658     
 Born           1   2.5891587765907612E-002
 Born           2   8.6801380774122463E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2789313811467160     
 Born           1   2.4741379460798723E-002
 Born           2   7.8424987566781343E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9775102520663912     
 Born           1   2.4741379460797061E-002
 Born           2   7.8424987568223603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5603942784105396     
 Born           1   2.4741379460801755E-002
 Born           2   7.8424987565085393E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2814629222629725     
 Born           1   2.5891587765909194E-002
 Born           2   8.6801380773568517E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9810048318068092     
 Born           1   2.4741379460802262E-002
 Born           2   7.8424987563145362E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5603942784101079     
 Born           1   2.4741379460796277E-002
 Born           2   7.8424987569787889E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9807416005247784     
 Born           1   2.5891587765905163E-002
 Born           2   8.6801380774235247E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2789313811467182     
 Born           1   2.4741379460801675E-002
 Born           2   7.8424987561534726E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5603942784106684     
 Born           1   2.4741379460803674E-002
 Born           2   7.8424987565943824E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9775102520661700     
 Born           1   2.4741379460796912E-002
 Born           2   7.8424987567151950E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2814629222629721     
 Born           1   2.5891587765909843E-002
 Born           2   8.6801380774905080E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.84535678251139     
 Born           1   1.4756468203916146E-002
 Born           2   3.2877652472237288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2386118987406594     
 Born           1   2.0318151942231397E-002
 Born           2   7.2026729874959399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8209965036753477     
 Born           1   1.9367596885439282E-002
 Born           2   6.4812900272446004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5829023490021883     
 Born           1   1.9367596885442248E-002
 Born           2   6.4812900271455246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6440906357194729     
 Born           1   1.9367596885443164E-002
 Born           2   6.4812900272660825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8230941624106021     
 Born           1   2.0318151942228791E-002
 Born           2   7.2026729878895988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1831887714179303     
 Born           1   1.9367596885439878E-002
 Born           2   6.4812900271210067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6440906357191087     
 Born           1   1.9367596885439944E-002
 Born           2   6.4812900268951796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1829775731484369     
 Born           1   2.0318151942232184E-002
 Born           2   7.2026729874734440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8209965036753506     
 Born           1   1.9367596885438095E-002
 Born           2   6.4812900269284348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6440906357195781     
 Born           1   1.9367596885442859E-002
 Born           2   6.4812900271551252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5829023490019940     
 Born           1   1.9367596885439074E-002
 Born           2   6.4812900270150978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8230941624106032     
 Born           1   2.0318151942227955E-002
 Born           2   7.2026729876743114E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.02928172768372     
 Born           1   1.4756468203916146E-002
 Born           2   3.2877652472237288E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2386118987406594     
 Born           1   2.0318151942231397E-002
 Born           2   7.2026729874959399E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8209965036753477     
 Born           1   1.9367596885439282E-002
 Born           2   6.4812900272446004E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5829023490021883     
 Born           1   1.9367596885442248E-002
 Born           2   6.4812900271455246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6440906357194729     
 Born           1   1.9367596885443164E-002
 Born           2   6.4812900272660825E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8230941624106021     
 Born           1   2.0318151942228791E-002
 Born           2   7.2026729878895988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1831887714179303     
 Born           1   1.9367596885439878E-002
 Born           2   6.4812900271210067E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6440906357191087     
 Born           1   1.9367596885439944E-002
 Born           2   6.4812900268951796E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1829775731484369     
 Born           1   2.0318151942232184E-002
 Born           2   7.2026729874734440E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8209965036753506     
 Born           1   1.9367596885438095E-002
 Born           2   6.4812900269284348E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6440906357195781     
 Born           1   1.9367596885442859E-002
 Born           2   6.4812900271551252E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5829023490019940     
 Born           1   1.9367596885439074E-002
 Born           2   6.4812900270150978E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8230941624106032     
 Born           1   2.0318151942227955E-002
 Born           2   7.2026729876743114E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.550854896961383     
 Born           1   1.1120761323626709E-002
 Born           2   2.5327974751389261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8045498127787267     
 Born           1   1.5406295578309767E-002
 Born           2   5.7874883916530080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4045708910482846     
 Born           1   1.4659012442630341E-002
 Born           2   5.1847598852307187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2231489335870831     
 Born           1   1.4659012442633925E-002
 Born           2   5.1847598848223953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8108199179368443     
 Born           1   1.4659012442630867E-002
 Born           2   5.1847598851922336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4062490634175722     
 Born           1   1.5406295578306521E-002
 Born           2   5.7874883917450060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4569695065141430     
 Born           1   1.4659012442631996E-002
 Born           2   5.1847598852918257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8108199179365716     
 Born           1   1.4659012442636614E-002
 Born           2   5.1847598847195451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4568059149685713     
 Born           1   1.5406295578308105E-002
 Born           2   5.7874883917669007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4045708910482977     
 Born           1   1.4659012442628145E-002
 Born           2   5.1847598851033852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8108199179369517     
 Born           1   1.4659012442632801E-002
 Born           2   5.1847598848309679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2231489335869259     
 Born           1   1.4659012442631325E-002
 Born           2   5.1847598850571989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4062490634175671     
 Born           1   1.5406295578308415E-002
 Born           2   5.7874883916033190E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.71366934014293     
 Born           1   1.1120761323626709E-002
 Born           2   2.5327974751389261E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8045498127787267     
 Born           1   1.5406295578309767E-002
 Born           2   5.7874883916530080E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4045708910482846     
 Born           1   1.4659012442630341E-002
 Born           2   5.1847598852307187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2231489335870831     
 Born           1   1.4659012442633925E-002
 Born           2   5.1847598848223953E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8108199179368443     
 Born           1   1.4659012442630867E-002
 Born           2   5.1847598851922336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4062490634175722     
 Born           1   1.5406295578306521E-002
 Born           2   5.7874883917450060E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4569695065141430     
 Born           1   1.4659012442631996E-002
 Born           2   5.1847598852918257E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8108199179365716     
 Born           1   1.4659012442636614E-002
 Born           2   5.1847598847195451E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4568059149685713     
 Born           1   1.5406295578308105E-002
 Born           2   5.7874883917669007E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4045708910482977     
 Born           1   1.4659012442628145E-002
 Born           2   5.1847598851033852E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8108199179369517     
 Born           1   1.4659012442632801E-002
 Born           2   5.1847598848309679E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2231489335869259     
 Born           1   1.4659012442631325E-002
 Born           2   5.1847598850571989E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4062490634175671     
 Born           1   1.5406295578308415E-002
 Born           2   5.7874883916033190E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.570020316536965     
 Born           1   1.0322966463017079E-002
 Born           2   2.4296347589736679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9868245936188718     
 Born           1   1.4561630817144563E-002
 Born           2   5.6837878264389530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3492882022946131     
 Born           1   1.3818125064870150E-002
 Born           2   5.0818792014268169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1764517094475611     
 Born           1   1.3818125064871983E-002
 Born           2   5.0818792014494272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7002303938077166     
 Born           1   1.3818125064867107E-002
 Born           2   5.0818792015384721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3509422276840781     
 Born           1   1.4561630817146792E-002
 Born           2   5.6837878264820284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3613387517631463     
 Born           1   1.3818125064870930E-002
 Born           2   5.0818792011915355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7002303938074412     
 Born           1   1.3818125064871250E-002
 Born           2   5.0818792013037186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3611811612791405     
 Born           1   1.4561630817146818E-002
 Born           2   5.6837878262963282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3492882022946178     
 Born           1   1.3818125064870962E-002
 Born           2   5.0818792012709933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7002303938078041     
 Born           1   1.3818125064870547E-002
 Born           2   5.0818792013204471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1764517094473990     
 Born           1   1.3818125064870233E-002
 Born           2   5.0818792014111955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3509422276840706     
 Born           1   1.4561630817144225E-002
 Born           2   5.6837878263830068E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.72600384105061     
 Born           1   1.0322966463017079E-002
 Born           2   2.4296347589736679E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9868245936188718     
 Born           1   1.4561630817144563E-002
 Born           2   5.6837878264389530E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3492882022946131     
 Born           1   1.3818125064870150E-002
 Born           2   5.0818792014268169E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1764517094475611     
 Born           1   1.3818125064871983E-002
 Born           2   5.0818792014494272E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7002303938077166     
 Born           1   1.3818125064867107E-002
 Born           2   5.0818792015384721E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3509422276840781     
 Born           1   1.4561630817146792E-002
 Born           2   5.6837878264820284E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3613387517631463     
 Born           1   1.3818125064870930E-002
 Born           2   5.0818792011915355E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7002303938074412     
 Born           1   1.3818125064871250E-002
 Born           2   5.0818792013037186E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3611811612791405     
 Born           1   1.4561630817146818E-002
 Born           2   5.6837878262963282E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3492882022946178     
 Born           1   1.3818125064870962E-002
 Born           2   5.0818792012709933E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7002303938078041     
 Born           1   1.3818125064870547E-002
 Born           2   5.0818792013204471E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1764517094473990     
 Born           1   1.3818125064870233E-002
 Born           2   5.0818792014111955E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3509422276840706     
 Born           1   1.4561630817144225E-002
 Born           2   5.6837878263830068E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.272957528308154     
 Born           1   1.0076897984123423E-002
 Born           2   2.5343058136171266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4753476142064965     
 Born           1   1.4843897674052392E-002
 Born           2   6.0909817279053816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4121886140554130     
 Born           1   1.4011244693556390E-002
 Born           2   5.4369706830215086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2332762191651798     
 Born           1   1.4011244693554178E-002
 Born           2   5.4369706834146031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8261679851905579     
 Born           1   1.4011244693556583E-002
 Born           2   5.4369706833052721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4139794022707608     
 Born           1   1.4843897674051710E-002
 Born           2   6.0909817276180118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4728669570784407     
 Born           1   1.4011244693559586E-002
 Born           2   5.4369706830077935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8261679851902666     
 Born           1   1.4011244693554541E-002
 Born           2   5.4369706832457738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4727014261154991     
 Born           1   1.4843897674052982E-002
 Born           2   6.0909817275473231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4121886140554121     
 Born           1   1.4011244693559891E-002
 Born           2   5.4369706827635437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8261679851906600     
 Born           1   1.4011244693555957E-002
 Born           2   5.4369706834983496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2332762191650015     
 Born           1   1.4011244693556944E-002
 Born           2   5.4369706828278335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4139794022707532     
 Born           1   1.4843897674052834E-002
 Born           2   6.0909817275043793E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.49787677142484     
 Born           1   1.0076897984123423E-002
 Born           2   2.5343058136171266E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4753476142064965     
 Born           1   1.4843897674052392E-002
 Born           2   6.0909817279053816E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4121886140554130     
 Born           1   1.4011244693556390E-002
 Born           2   5.4369706830215086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2332762191651798     
 Born           1   1.4011244693554178E-002
 Born           2   5.4369706834146031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8261679851905579     
 Born           1   1.4011244693556583E-002
 Born           2   5.4369706833052721E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4139794022707608     
 Born           1   1.4843897674051710E-002
 Born           2   6.0909817276180118E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4728669570784407     
 Born           1   1.4011244693559586E-002
 Born           2   5.4369706830077935E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8261679851902666     
 Born           1   1.4011244693554541E-002
 Born           2   5.4369706832457738E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4727014261154991     
 Born           1   1.4843897674052982E-002
 Born           2   6.0909817275473231E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4121886140554121     
 Born           1   1.4011244693559891E-002
 Born           2   5.4369706827635437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8261679851906600     
 Born           1   1.4011244693555957E-002
 Born           2   5.4369706834983496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2332762191650015     
 Born           1   1.4011244693556944E-002
 Born           2   5.4369706828278335E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4139794022707532     
 Born           1   1.4843897674052834E-002
 Born           2   6.0909817275043793E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.521128685760111     
 Born           1   9.7958979203642185E-003
 Born           2   2.6490321203619955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.216256345032086     
 Born           1   1.5169969120221345E-002
 Born           2   6.5306350970351836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4819087809196980     
 Born           1   1.4237767016800863E-002
 Born           2   5.8210273620080349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2961385215778924     
 Born           1   1.4237767016801751E-002
 Born           2   5.8210273618029269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657563206317286     
 Born           1   1.4237767016802393E-002
 Born           2   5.8210273617391799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4838475644589462     
 Born           1   1.5169969120222251E-002
 Born           2   6.5306350971508801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5963982327477924     
 Born           1   1.4237767016798958E-002
 Born           2   5.8210273619753367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657563206314097     
 Born           1   1.4237767016798478E-002
 Born           2   5.8210273623878512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5962239369604494     
 Born           1   1.5169969120223550E-002
 Born           2   6.5306350967122580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4819087809197036     
 Born           1   1.4237767016799787E-002
 Born           2   5.8210273620327527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9657563206318382     
 Born           1   1.4237767016802639E-002
 Born           2   5.8210273617640542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2961385215776813     
 Born           1   1.4237767016797361E-002
 Born           2   5.8210273620227638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4838475644589357     
 Born           1   1.5169969120221553E-002
 Born           2   6.5306350968574408E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.42494328847056     
 Born           1   9.7958979203642185E-003
 Born           2   2.6490321203619955E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.216256345032086     
 Born           1   1.5169969120221345E-002
 Born           2   6.5306350970351836E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4819087809196980     
 Born           1   1.4237767016800863E-002
 Born           2   5.8210273620080349E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2961385215778924     
 Born           1   1.4237767016801751E-002
 Born           2   5.8210273618029269E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9657563206317286     
 Born           1   1.4237767016802393E-002
 Born           2   5.8210273617391799E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4838475644589462     
 Born           1   1.5169969120222251E-002
 Born           2   6.5306350971508801E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5963982327477924     
 Born           1   1.4237767016798958E-002
 Born           2   5.8210273619753367E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9657563206314097     
 Born           1   1.4237767016798478E-002
 Born           2   5.8210273623878512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5962239369604494     
 Born           1   1.5169969120223550E-002
 Born           2   6.5306350967122580E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4819087809197036     
 Born           1   1.4237767016799787E-002
 Born           2   5.8210273620327527E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9657563206318382     
 Born           1   1.4237767016802639E-002
 Born           2   5.8210273617640542E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2961385215776813     
 Born           1   1.4237767016797361E-002
 Born           2   5.8210273620227638E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4838475644589357     
 Born           1   1.5169969120221553E-002
 Born           2   6.5306350968574408E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   51.494153152793835     
 Born           1   9.4904533649834699E-003
 Born           2   2.7680705809955823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.152930134337048     
 Born           1   1.5526554987794150E-002
 Born           2   6.9819699179399466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5551826317114916     
 Born           1   1.4489147378292551E-002
 Born           2   6.2158744679253629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3620852496014777     
 Born           1   1.4489147378293391E-002
 Born           2   6.2158744680968566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1124560587735313     
 Born           1   1.4489147378292388E-002
 Born           2   6.2158744679388951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5572734445060155     
 Born           1   1.5526554987798568E-002
 Born           2   6.9819699174302198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7261394227884832     
 Born           1   1.4489147378296619E-002
 Born           2   6.2158744689133638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1124560587731764     
 Born           1   1.4489147378290280E-002
 Born           2   6.2158744683599518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7259559509007345     
 Born           1   1.5526554987794502E-002
 Born           2   6.9819699175936918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5551826317114876     
 Born           1   1.4489147378293323E-002
 Born           2   6.2158744688620051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1124560587736418     
 Born           1   1.4489147378295044E-002
 Born           2   6.2158744678864021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3620852496012494     
 Born           1   1.4489147378293706E-002
 Born           2   6.2158744678819324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5572734445060075     
 Born           1   1.5526554987795500E-002
 Born           2   6.9819699182097653E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   255.58540533301073     
 Born           1   9.4904533649834699E-003
 Born           2   2.7680705809955823E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.152930134337048     
 Born           1   1.5526554987794150E-002
 Born           2   6.9819699179399466E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5551826317114916     
 Born           1   1.4489147378292551E-002
 Born           2   6.2158744679253629E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3620852496014777     
 Born           1   1.4489147378293391E-002
 Born           2   6.2158744680968566E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1124560587735313     
 Born           1   1.4489147378292388E-002
 Born           2   6.2158744679388951E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5572734445060155     
 Born           1   1.5526554987798568E-002
 Born           2   6.9819699174302198E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7261394227884832     
 Born           1   1.4489147378296619E-002
 Born           2   6.2158744689133638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1124560587731764     
 Born           1   1.4489147378290280E-002
 Born           2   6.2158744683599518E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7259559509007345     
 Born           1   1.5526554987794502E-002
 Born           2   6.9819699175936918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5551826317114876     
 Born           1   1.4489147378293323E-002
 Born           2   6.2158744688620051E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1124560587736418     
 Born           1   1.4489147378295044E-002
 Born           2   6.2158744678864021E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3620852496012494     
 Born           1   1.4489147378293706E-002
 Born           2   6.2158744678819324E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5572734445060075     
 Born           1   1.5526554987795500E-002
 Born           2   6.9819699182097653E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   57.857910087348436     
 Born           1   9.1874653662759129E-003
 Born           2   2.8808621006121258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.130021312817128     
 Born           1   1.5882282871838873E-002
 Born           2   7.4070316448598744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6256004204522161     
 Born           1   1.4743528842643428E-002
 Born           2   6.5881947010377223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4253592170156768     
 Born           1   1.4743528842641383E-002
 Born           2   6.5881947013804047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2534347340105327     
 Born           1   1.4743528842643636E-002
 Born           2   6.5881947013189725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6278343236585746     
 Born           1   1.5882282871841406E-002
 Born           2   7.4070316452039392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8507494851256907     
 Born           1   1.4743528842646346E-002
 Born           2   6.5881947004577731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2534347340101766     
 Born           1   1.4743528842642425E-002
 Born           2   6.5881947014698053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8505572252026945     
 Born           1   1.5882282871841777E-002
 Born           2   7.4070316452592945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6256004204522136     
 Born           1   1.4743528842641043E-002
 Born           2   6.5881947011886541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2534347340106629     
 Born           1   1.4743528842642493E-002
 Born           2   6.5881947013227265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4253592170154332     
 Born           1   1.4743528842646392E-002
 Born           2   6.5881947006819102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6278343236585686     
 Born           1   1.5882282871834661E-002
 Born           2   7.4070316453413171E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.21090751412800     
 Born           1   9.1874653662759129E-003
 Born           2   2.8808621006121258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.130021312817128     
 Born           1   1.5882282871838873E-002
 Born           2   7.4070316448598744E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6256004204522161     
 Born           1   1.4743528842643428E-002
 Born           2   6.5881947010377223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4253592170156768     
 Born           1   1.4743528842641383E-002
 Born           2   6.5881947013804047E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2534347340105327     
 Born           1   1.4743528842643636E-002
 Born           2   6.5881947013189725E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6278343236585746     
 Born           1   1.5882282871841406E-002
 Born           2   7.4070316452039392E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8507494851256907     
 Born           1   1.4743528842646346E-002
 Born           2   6.5881947004577731E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2534347340101766     
 Born           1   1.4743528842642425E-002
 Born           2   6.5881947014698053E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8505572252026945     
 Born           1   1.5882282871841777E-002
 Born           2   7.4070316452592945E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6256004204522136     
 Born           1   1.4743528842641043E-002
 Born           2   6.5881947011886541E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2534347340106629     
 Born           1   1.4743528842642493E-002
 Born           2   6.5881947013227265E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4253592170154332     
 Born           1   1.4743528842646392E-002
 Born           2   6.5881947006819102E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6278343236585686     
 Born           1   1.5882282871834661E-002
 Born           2   7.4070316453413171E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   63.912049814154322     
 Born           1   8.9341459756991492E-003
 Born           2   2.9720675342557779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.869428779719373     
 Born           1   1.6184750667085648E-002
 Born           2   7.7501710471540705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6834142155401188     
 Born           1   1.4963008012985555E-002
 Born           2   6.8890491224512157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4772352461294431     
 Born           1   1.4963008012983713E-002
 Born           2   6.8890491214200080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3691776574103098     
 Born           1   1.4963008012982698E-002
 Born           2   6.8890491226388165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6857634458549151     
 Born           1   1.6184750667081974E-002
 Born           2   7.7501710476902573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9530030430556953     
 Born           1   1.4963008012985323E-002
 Born           2   6.8890491213782309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3691776574099177     
 Born           1   1.4963008012984540E-002
 Born           2   6.8890491215576962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9528035900217993     
 Born           1   1.6184750667085135E-002
 Born           2   7.7501710476185915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6834142155401142     
 Born           1   1.4963008012985146E-002
 Born           2   6.8890491208139159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3691776574104506     
 Born           1   1.4963008012981912E-002
 Born           2   6.8890491224893173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4772352461291793     
 Born           1   1.4963008012985692E-002
 Born           2   6.8890491224918340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6857634458549229     
 Born           1   1.6184750667084573E-002
 Born           2   7.7501710472704854E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   263.15801844388636     
 Born           1   8.9341459756991492E-003
 Born           2   2.9720675342557779E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.869428779719373     
 Born           1   1.6184750667085648E-002
 Born           2   7.7501710471540705E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6834142155401188     
 Born           1   1.4963008012985555E-002
 Born           2   6.8890491224512157E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4772352461294431     
 Born           1   1.4963008012983713E-002
 Born           2   6.8890491214200080E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3691776574103098     
 Born           1   1.4963008012982698E-002
 Born           2   6.8890491226388165E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6857634458549151     
 Born           1   1.6184750667081974E-002
 Born           2   7.7501710476902573E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9530030430556953     
 Born           1   1.4963008012985323E-002
 Born           2   6.8890491213782309E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3691776574099177     
 Born           1   1.4963008012984540E-002
 Born           2   6.8890491215576962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9528035900217993     
 Born           1   1.6184750667085135E-002
 Born           2   7.7501710476185915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6834142155401142     
 Born           1   1.4963008012985146E-002
 Born           2   6.8890491208139159E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3691776574104506     
 Born           1   1.4963008012981912E-002
 Born           2   6.8890491224893173E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4772352461291793     
 Born           1   1.4963008012985692E-002
 Born           2   6.8890491224918340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6857634458549229     
 Born           1   1.6184750667084573E-002
 Born           2   7.7501710472704854E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   68.611072930693780     
 Born           1   8.7889559566137060E-003
 Born           2   3.0246705756150235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   17.014998617668162     
 Born           1   1.6369806102378495E-002
 Born           2   7.9487895045241813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7174132605708499     
 Born           1   1.5099930375706099E-002
 Born           2   7.0633276249342181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5077004724797527     
 Born           1   1.5099930375709402E-002
 Born           2   7.0633276253556868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4372423137568138     
 Born           1   1.5099930375702878E-002
 Born           2   7.0633276250158097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7198290536507415     
 Born           1   1.6369806102380809E-002
 Born           2   7.9487895036967833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0131055911765601     
 Born           1   1.5099930375711817E-002
 Born           2   7.0633276248502236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4372423137564541     
 Born           1   1.5099930375706878E-002
 Born           2   7.0633276252239481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0129019216541573     
 Born           1   1.6369806102379779E-002
 Born           2   7.9487895036811382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7174132605708543     
 Born           1   1.5099930375711420E-002
 Born           2   7.0633276245254549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4372423137569896     
 Born           1   1.5099930375710032E-002
 Born           2   7.0633276248063527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5077004724794996     
 Born           1   1.5099930375709213E-002
 Born           2   7.0633276250925279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7198290536507312     
 Born           1   1.6369806102374002E-002
 Born           2   7.9487895049086435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   267.58242180978806     
 Born           1   8.7889559566137060E-003
 Born           2   3.0246705756150235E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   17.014998617668162     
 Born           1   1.6369806102378495E-002
 Born           2   7.9487895045241813E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7174132605708499     
 Born           1   1.5099930375706099E-002
 Born           2   7.0633276249342181E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5077004724797527     
 Born           1   1.5099930375709402E-002
 Born           2   7.0633276253556868E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4372423137568138     
 Born           1   1.5099930375702878E-002
 Born           2   7.0633276250158097E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7198290536507415     
 Born           1   1.6369806102380809E-002
 Born           2   7.9487895036967833E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0131055911765601     
 Born           1   1.5099930375711817E-002
 Born           2   7.0633276248502236E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4372423137564541     
 Born           1   1.5099930375706878E-002
 Born           2   7.0633276252239481E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0129019216541573     
 Born           1   1.6369806102379779E-002
 Born           2   7.9487895036811382E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7174132605708543     
 Born           1   1.5099930375711420E-002
 Born           2   7.0633276245254549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4372423137569896     
 Born           1   1.5099930375710032E-002
 Born           2   7.0633276248063527E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5077004724794996     
 Born           1   1.5099930375709213E-002
 Born           2   7.0633276250925279E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7198290536507312     
 Born           1   1.6369806102374002E-002
 Born           2   7.9487895049086435E-005
 end RHOVAL
10.11.2023 12:12:07:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71451293
          p =  0.73097115
          d =  9.56423266
          ns   9.56423266
          -------------------
          TOT 11.00482975
   ==========================
      2   s =  0.70899885
          p =  0.69263405
          d =  9.54974011
          ns   9.54974011
          -------------------
          TOT 10.94654811
   ==========================
      3   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
      4   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
      5   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
      6   s =  0.70899885
          p =  0.69263405
          d =  9.54974011
          ns   9.54974011
          -------------------
          TOT 10.94654811
   ==========================
      7   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
      8   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
      9   s =  0.70899885
          p =  0.69263405
          d =  9.54974011
          ns   9.54974011
          -------------------
          TOT 10.94654811
   ==========================
     10   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
     11   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
     12   s =  0.70901926
          p =  0.69263764
          d =  9.54974147
          ns   9.54974147
          -------------------
          TOT 10.94657193
   ==========================
     13   s =  0.70899885
          p =  0.69263405
          d =  9.54974011
          ns   9.54974011
          -------------------
          TOT 10.94654811

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

10.11.2023 12:12:07:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:07:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.004830
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =     0.004830

  Atom    2 charge in wigner seitz cell =   28.946548
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053452

  Atom    3 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom    4 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom    5 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom    6 charge in wigner seitz cell =   28.946548
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053452

  Atom    7 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom    8 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom    9 charge in wigner seitz cell =   28.946548
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053452

  Atom   10 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom   11 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom   12 charge in wigner seitz cell =   28.946572
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053428

  Atom   13 charge in wigner seitz cell =   28.946548
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.053452

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:07:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:07:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:07:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:08:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.0476D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.5256D-02
      rms-error for atom  2 :v+ + v- =  2.7221D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.4501D-02
      rms-error for atom  3 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.4504D-02
      rms-error for atom  4 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.4504D-02
      rms-error for atom  5 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.4504D-02
      rms-error for atom  6 :v+ + v- =  2.7221D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.4501D-02
      rms-error for atom  7 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.4504D-02
      rms-error for atom  8 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.4504D-02
      rms-error for atom  9 :v+ + v- =  2.7221D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.4501D-02
      rms-error for atom 10 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.4504D-02
      rms-error for atom 11 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.4504D-02
      rms-error for atom 12 :v+ + v- =  2.7224D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.4504D-02
      rms-error for atom 13 :v+ + v- =  2.7221D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.4501D-02
      ITERATION   9 average rms-error : v+ + v- =  7.0169D-02
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1136418854053212E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.2271492734696801E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.2720921002621216E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.7442737351481838E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.8186086966916653E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.8688608548981238E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.1549349207091513E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.6608760677361115E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.2349997068056930E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.5309849272569689E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.8471798105857530E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.8579136252434938E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.5455316066138173E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.0189025511183334E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.5417403765375379E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1877078545937456E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.8629903637276320E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.0780320321063856E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0784337290692728E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.8167364045835263E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.6406244066727490E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.1998838326841970E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.1118441957099417E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.8611095540078616E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   5.8557404960584184E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6783645018148502E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.3451995737274606E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.3805108429706357E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.1408718832856557E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.6180965011492236E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.1408718832842707E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.1285008324178200E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.0010008529877384E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.0326328846388254E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.2002607756619531E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.7628918430282752E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.4908021849375177E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.5032766994186798E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.7292404618861346E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.0348208269797600E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.5222907384188823E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.2855727888898115E-018
 cutting pot. ispin           1 iatom           3 ilm           7 rms   2.9368406835840227E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.0465112613699761E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.3171694411683758E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.6216186866825231E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.1589504932936195E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   4.3517805697587789E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.4360989634931268E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.6097358331053680E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   9.1704533389464205E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.4975063626326641E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1880819017219879E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.3315992067357437E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.2210985954265670E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4527512527909227E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.1200169602262894E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.8644607435992856E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.8749088389977775E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   2.9368406835849546E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.4211176869745688E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.0465112613715037E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.6097358331056369E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.7716316508146321E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   4.3517805697584509E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.4056000697863154E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.4360989634961404E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.5176755020688194E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.4806148831255428E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.1200169602241542E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3874437674920071E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.2210985959778066E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.9607883844761684E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4527512527913599E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.7919048311735051E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.8944065950588386E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.7543521206441699E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.9765120952811734E-018
 cutting pot. ispin           1 iatom           5 ilm           7 rms   2.9368406835835777E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.0465112613708608E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.9802542635096355E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.6781392053110700E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.4214571145731141E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   4.3517805697587610E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.4360989634930515E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.6097358331053290E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.1025107809908431E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.3527084870125735E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.9633438540581183E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.5226412665301508E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.2210985954265765E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4527512527910921E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.1200169602262715E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   9.9717082899121886E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.7994476559051619E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   5.8557404960583241E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   7.7862835274586265E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   5.0293463052721235E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.0946060099338875E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.1408718832855831E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.3669305665316050E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.1408718832843119E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.9530169508670012E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   4.9966109545731905E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.8795453843153411E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.2002607756619643E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.3168763722982468E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.8839515378506818E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.1192432371816804E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   9.0390254756579158E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.5695734667295213E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0487322030403868E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   2.9368406835844998E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.2708651347463941E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.0465112613713931E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.6097358331054862E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.7547390218506839E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   4.3517805697583143E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.3060450070828099E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.4360989634962434E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.1233443248850579E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.7203176730565915E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.1200169602241506E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.2032194609135333E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.2210985959778391E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.8253402998887955E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4527512527913626E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   9.8848851900692035E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.1453837919928050E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.5892835190791050E-018
 cutting pot. ispin           1 iatom           8 ilm           7 rms   2.9368406835841800E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.4677703151461765E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.0465112613716848E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.6097358331056944E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.1226365069295459E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   4.3517805697585035E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.9604147334021144E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.4360989634964537E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.8243016892336454E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   8.4019001518871818E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.1200169602241592E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.5321443480676658E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.2210985959779563E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.0328222502304256E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4527512527914496E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.6476161243859520E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.2049583354618673E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1557416276959079E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   5.8557404960580444E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0225321561171303E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.8672467591769985E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.6296763028195660E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.1408718832854730E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.8100028219143178E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.1408718832843737E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.1327795375971715E-018
 cutting pot. ispin           1 iatom           9 ilm          17 rms   4.9966981903923943E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.2704538625448458E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.2002607756619548E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.8510529282325844E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.4440071414908555E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.1098295976000469E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.0441427337714160E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0646540945013051E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0196417886999736E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.7484876348862042E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   2.9368406835842043E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.0465112613706559E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.3038164143852095E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.5926926056701870E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   6.6191258179308406E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   4.3517805697589664E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.4360989634930986E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.6097358331055474E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   8.9414035233617416E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.3049917194205879E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1382068765727198E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.2623637514717882E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.2210985954263332E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4527512527910265E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.1200169602262582E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1446766125440531E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1205413003046681E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   2.9368406835846765E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.5723982367120128E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.0465112613720577E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.6097358331054840E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.0800728602735587E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   4.3517805697582384E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.5968191976108262E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.4360989634964553E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.0281774638980963E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.2297723040657165E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.1200169602241450E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.2204286295181250E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.2210985959779516E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.1091313572518570E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4527512527914797E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.5511457662979020E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.1516095049819254E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.2127159916544768E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.8033527646603744E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   2.9368406835838607E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.0465112613703067E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.8457484961892941E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.1221584245074641E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.0950089593385458E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   4.3517805697588998E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.4360989634929463E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.6097358331054645E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   8.5319178637708920E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.7856700440127440E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.5431963081110688E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.6109912017023868E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.2210985954264308E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4527512527909753E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.1200169602262617E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0821055873728338E-017
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7167903190878057E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   5.8557404960582157E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.6134688547822876E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.6059768420717892E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.8384858313854450E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.1408718832853229E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.9409312393184369E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.1408718832844365E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0867123302379705E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   4.9962496064718259E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.7602639747129979E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.2002607756619433E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   7.0585672502736128E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.2829344822406494E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.0961014769434630E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.0076212686167761E-017
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.50033338 p =  -429.94140927

       valence  contribution :  s =    -0.28614279 p =    -0.19926274
                                d =    -1.88877417
                                ns      0.00169896
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.81422340
                                   band energy per atom :   -2.3724807456

     coulomb  contribution :   0   1425.98231390  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00012685
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.98244075

     ex.-cor. contribution :   0   -130.24081003  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00242748
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.23838255

     eff. pot. contribution     :  -2703.39022401
     total double counting contribution                 :  -1407.64616582

   Total contribution of atom  1 = -3309.46038922
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466063 p =  -429.86441756

       valence  contribution :  s =    -0.27311173 p =    -0.18538056
                                d =    -1.80884305
                                ns      0.00168278
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59473075
                                   band energy per atom :   -2.2656525690

     coulomb  contribution :   0   1424.73024129  1     -0.00015215
                               2      0.00000210  3      0.00000014
                               4      0.00009551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73018689

     ex.-cor. contribution :   0   -130.18616122  1     -0.00004754
                               2     -0.00000387  3     -0.00000025
                               4      0.00236377
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18384912

     eff. pot. contribution     :  -2702.36693548
     total double counting contribution                 :  -1407.82059772

   Total contribution of atom  2 = -3309.41532847
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom  3 = -3309.41535649
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom  4 = -3309.41535649
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom  5 = -3309.41535649
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466063 p =  -429.86441756

       valence  contribution :  s =    -0.27311173 p =    -0.18538056
                                d =    -1.80884305
                                ns      0.00168278
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59473075
                                   band energy per atom :   -2.2656525690

     coulomb  contribution :   0   1424.73024129  1     -0.00015215
                               2      0.00000210  3      0.00000014
                               4      0.00009551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73018689

     ex.-cor. contribution :   0   -130.18616122  1     -0.00004754
                               2     -0.00000387  3     -0.00000025
                               4      0.00236377
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18384912

     eff. pot. contribution     :  -2702.36693548
     total double counting contribution                 :  -1407.82059772

   Total contribution of atom  6 = -3309.41532847
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom  7 = -3309.41535649
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom  8 = -3309.41535649
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466063 p =  -429.86441756

       valence  contribution :  s =    -0.27311173 p =    -0.18538056
                                d =    -1.80884305
                                ns      0.00168278
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59473075
                                   band energy per atom :   -2.2656525690

     coulomb  contribution :   0   1424.73024129  1     -0.00015215
                               2      0.00000210  3      0.00000014
                               4      0.00009551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73018689

     ex.-cor. contribution :   0   -130.18616122  1     -0.00004754
                               2     -0.00000387  3     -0.00000025
                               4      0.00236377
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18384912

     eff. pot. contribution     :  -2702.36693548
     total double counting contribution                 :  -1407.82059772

   Total contribution of atom  9 = -3309.41532847
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom 10 = -3309.41535649
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom 11 = -3309.41535649
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466415 p =  -429.86442449

       valence  contribution :  s =    -0.27312008 p =    -0.18538263
                                d =    -1.80885203
                                ns      0.00168350
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59475988
                                   band energy per atom :   -2.2656712356

     coulomb  contribution :   0   1424.73070420  1     -0.00015249
                               2      0.00000196  3      0.00000025
                               4      0.00009562
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73064954

     ex.-cor. contribution :   0   -130.18617928  1     -0.00004776
                               2     -0.00000381  3     -0.00000020
                               4      0.00236451
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18386653

     eff. pot. contribution     :  -2702.36737961
     total double counting contribution                 :  -1407.82059661

   Total contribution of atom 12 = -3309.41535649
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.46466063 p =  -429.86441756

       valence  contribution :  s =    -0.27311173 p =    -0.18538056
                                d =    -1.80884305
                                ns      0.00168278
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.59473075
                                   band energy per atom :   -2.2656525690

     coulomb  contribution :   0   1424.73024129  1     -0.00015215
                               2      0.00000210  3      0.00000014
                               4      0.00009551
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.73018689

     ex.-cor. contribution :   0   -130.18616122  1     -0.00004754
                               2     -0.00000387  3     -0.00000025
                               4      0.00236377
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18384912

     eff. pot. contribution     :  -2702.36693548
     total double counting contribution                 :  -1407.82059772

   Total contribution of atom 13 = -3309.41532847
                                   sum of band energies :  -29.5604609059
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.44455498
                                eV  :  -585354.77612617
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:08:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           10
10.11.2023 12:12:08:  >>>>>>>>>>>>>>>>>>>>>  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   1062.1101695734185     
 Born           1   2.6924061548312596E-002
 Born           2   4.5223847364907263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1579446540042904     
 Born           1   3.2248041045538488E-002
 Born           2   7.5154216563501933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524785882809768     
 Born           1   3.1320024300142940E-002
 Born           2   6.9589032526765895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524920916729756     
 Born           1   3.1320024300132698E-002
 Born           2   6.9589032530337067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5037722947809264     
 Born           1   3.1320024300133406E-002
 Born           2   6.9589032531225137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7525315626849332     
 Born           1   3.2248041045546183E-002
 Born           2   7.5154216561873569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049706799538667     
 Born           1   3.1320024300144196E-002
 Born           2   6.9589032512572225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049290897287824     
 Born           1   3.1320024300130554E-002
 Born           2   6.9589032529467849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049685607404140     
 Born           1   3.2248041045547217E-002
 Born           2   7.5154216556988575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524785882809679     
 Born           1   3.1320024300141240E-002
 Born           2   6.9589032513165406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5037722947807914     
 Born           1   3.1320024300132948E-002
 Born           2   6.9589032515089092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524920916728770     
 Born           1   3.1320024300138326E-002
 Born           2   6.9589032533889361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7525315626849300     
 Born           1   3.2248041045544851E-002
 Born           2   7.5154216564834200E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.7250522091826     
 Born           1   2.6924061548312596E-002
 Born           2   4.5223847364907263E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5658212988196807     
 Born           1   3.2248041045538488E-002
 Born           2   7.5154216563501933E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7524785882809768     
 Born           1   3.1320024300142940E-002
 Born           2   6.9589032526765895E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7524920916729756     
 Born           1   3.1320024300132698E-002
 Born           2   6.9589032530337067E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5037722947809264     
 Born           1   3.1320024300133406E-002
 Born           2   6.9589032531225137E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7525315626849332     
 Born           1   3.2248041045546183E-002
 Born           2   7.5154216561873569E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5049706799538667     
 Born           1   3.1320024300144196E-002
 Born           2   6.9589032512572225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5049290897287824     
 Born           1   3.1320024300130554E-002
 Born           2   6.9589032529467849E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5049685607404140     
 Born           1   3.2248041045547217E-002
 Born           2   7.5154216556988575E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7524785882809679     
 Born           1   3.1320024300141240E-002
 Born           2   6.9589032513165406E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5037722947807914     
 Born           1   3.1320024300132948E-002
 Born           2   6.9589032515089092E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7524920916728770     
 Born           1   3.1320024300138326E-002
 Born           2   6.9589032533889361E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7525315626849300     
 Born           1   3.2248041045544851E-002
 Born           2   7.5154216564834200E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.325689946057892     
 Born           1   2.6736334781411103E-002
 Born           2   4.4779523903338083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0725527873424534     
 Born           1   3.2007042638224452E-002
 Born           2   7.4384184634363257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461315105325843     
 Born           1   3.1089386376179973E-002
 Born           2   6.8879225671955965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461449190048168     
 Born           1   3.1089386376174158E-002
 Born           2   6.8879225675752651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4910807996233029     
 Born           1   3.1089386376174918E-002
 Born           2   6.8879225673526133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461843298262956     
 Born           1   3.2007042638217492E-002
 Born           2   7.4384184641894789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4922764295360924     
 Born           1   3.1089386376154896E-002
 Born           2   6.8879225691151059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4922349055796822     
 Born           1   3.1089386376180195E-002
 Born           2   6.8879225667548127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4922743163931482     
 Born           1   3.2007042638220899E-002
 Born           2   7.4384184643200521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461315105325736     
 Born           1   3.1089386376173644E-002
 Born           2   6.8879225679221746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4910807996231705     
 Born           1   3.1089386376171039E-002
 Born           2   6.8879225680376258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461449190047182     
 Born           1   3.1089386376170612E-002
 Born           2   6.8879225679005515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461843298262925     
 Born           1   3.2007042638222086E-002
 Born           2   7.4384184640846190E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.6629490629041     
 Born           1   2.6736334781411103E-002
 Born           2   4.4779523903338083E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4763814952181411     
 Born           1   3.2007042638224452E-002
 Born           2   7.4384184634363257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7461315105325843     
 Born           1   3.1089386376179973E-002
 Born           2   6.8879225671955965E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7461449190048168     
 Born           1   3.1089386376174158E-002
 Born           2   6.8879225675752651E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4910807996233029     
 Born           1   3.1089386376174918E-002
 Born           2   6.8879225673526133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7461843298262956     
 Born           1   3.2007042638217492E-002
 Born           2   7.4384184641894789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4922764295360924     
 Born           1   3.1089386376154896E-002
 Born           2   6.8879225691151059E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4922349055796822     
 Born           1   3.1089386376180195E-002
 Born           2   6.8879225667548127E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4922743163931482     
 Born           1   3.2007042638220899E-002
 Born           2   7.4384184643200521E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7461315105325736     
 Born           1   3.1089386376173644E-002
 Born           2   6.8879225679221746E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4910807996231705     
 Born           1   3.1089386376171039E-002
 Born           2   6.8879225680376258E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7461449190047182     
 Born           1   3.1089386376170612E-002
 Born           2   6.8879225679005515E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7461843298262925     
 Born           1   3.2007042638222086E-002
 Born           2   7.4384184640846190E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.780749087962661     
 Born           1   2.6366387856781907E-002
 Born           2   4.3948919409211707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8959704818021361     
 Born           1   3.1526085233782287E-002
 Born           2   7.2882204379790677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334223883214408     
 Born           1   3.0630156883732999E-002
 Born           2   6.7502704452788141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334356422260044     
 Born           1   3.0630156883727260E-002
 Born           2   6.7502704445006903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656679264115358     
 Born           1   3.0630156883734293E-002
 Born           2   6.7502704441989704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334749285591791     
 Born           1   3.1526085233775328E-002
 Born           2   7.2882204376631217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4668580305432473     
 Born           1   3.0630156883735066E-002
 Born           2   6.7502704423819655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4668166426650222     
 Born           1   3.0630156883720564E-002
 Born           2   6.7502704433606721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4668559289725991     
 Born           1   3.1526085233781823E-002
 Born           2   7.2882204373869293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334223883214319     
 Born           1   3.0630156883724859E-002
 Born           2   6.7502704451043633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656679264114052     
 Born           1   3.0630156883732999E-002
 Born           2   6.7502704440868205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334356422259085     
 Born           1   3.0630156883733703E-002
 Born           2   6.7502704444019331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334749285591764     
 Born           1   3.1526085233781746E-002
 Born           2   7.2882204374400593E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.0586022200443     
 Born           1   2.6366387856781907E-002
 Born           2   4.3948919409211707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2915340148673122     
 Born           1   3.1526085233782287E-002
 Born           2   7.2882204379790677E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7334223883214408     
 Born           1   3.0630156883732999E-002
 Born           2   6.7502704452788141E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7334356422260044     
 Born           1   3.0630156883727260E-002
 Born           2   6.7502704445006903E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4656679264115358     
 Born           1   3.0630156883734293E-002
 Born           2   6.7502704441989704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7334749285591791     
 Born           1   3.1526085233775328E-002
 Born           2   7.2882204376631217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4668580305432473     
 Born           1   3.0630156883735066E-002
 Born           2   6.7502704423819655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4668166426650222     
 Born           1   3.0630156883720564E-002
 Born           2   6.7502704433606721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4668559289725991     
 Born           1   3.1526085233781823E-002
 Born           2   7.2882204373869293E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7334223883214319     
 Born           1   3.0630156883724859E-002
 Born           2   6.7502704451043633E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4656679264114052     
 Born           1   3.0630156883732999E-002
 Born           2   6.7502704440868205E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7334356422259085     
 Born           1   3.0630156883733703E-002
 Born           2   6.7502704444019331E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7334749285591764     
 Born           1   3.1526085233781746E-002
 Born           2   7.2882204374400593E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.518533870885179     
 Born           1   2.6227849663440505E-002
 Born           2   4.3651601253509788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8360416013009102     
 Born           1   3.1347759701320241E-002
 Born           2   7.2349817600294970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7270691986875644     
 Born           1   3.0459545188138790E-002
 Born           2   6.7014138965769805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7270824335625496     
 Born           1   3.0459545188138874E-002
 Born           2   6.7014138970584151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4529642606407949     
 Born           1   3.0459545188137101E-002
 Born           2   6.7014138967734827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7271216939886327     
 Born           1   3.1347759701319346E-002
 Born           2   7.2349817608642690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4541516322447752     
 Born           1   3.0459545188137094E-002
 Born           2   6.7014138969683193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4541102755654993     
 Born           1   3.0459545188114705E-002
 Born           2   6.7014138974076678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4541495359590373     
 Born           1   3.1347759701317722E-002
 Born           2   7.2349817606541831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7270691986875519     
 Born           1   3.0459545188133246E-002
 Born           2   6.7014138969588881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4529642606406634     
 Born           1   3.0459545188135827E-002
 Born           2   6.7014138964427251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7270824335624533     
 Born           1   3.0459545188132275E-002
 Born           2   6.7014138971883188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7271216939886278     
 Born           1   3.1347759701320831E-002
 Born           2   7.2349817603652758E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.2252543988316     
 Born           1   2.6227849663440505E-002
 Born           2   4.3651601253509788E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2284913000260786     
 Born           1   3.1347759701320241E-002
 Born           2   7.2349817600294970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7270691986875644     
 Born           1   3.0459545188138790E-002
 Born           2   6.7014138965769805E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7270824335625496     
 Born           1   3.0459545188138874E-002
 Born           2   6.7014138970584151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4529642606407949     
 Born           1   3.0459545188137101E-002
 Born           2   6.7014138967734827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7271216939886327     
 Born           1   3.1347759701319346E-002
 Born           2   7.2349817608642690E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4541516322447752     
 Born           1   3.0459545188137094E-002
 Born           2   6.7014138969683193E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4541102755654993     
 Born           1   3.0459545188114705E-002
 Born           2   6.7014138974076678E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4541495359590373     
 Born           1   3.1347759701317722E-002
 Born           2   7.2349817606541831E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7270691986875519     
 Born           1   3.0459545188133246E-002
 Born           2   6.7014138969588881E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4529642606406634     
 Born           1   3.0459545188135827E-002
 Born           2   6.7014138964427251E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7270824335624533     
 Born           1   3.0459545188132275E-002
 Born           2   6.7014138971883188E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7271216939886278     
 Born           1   3.1347759701320831E-002
 Born           2   7.2349817603652758E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7270691986875093     
 Born           1   2.6215656223459768E-002
 Born           2   4.3669754233706101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8546822190632737     
 Born           1   3.1343116479254765E-002
 Born           2   7.2434137827675886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7190778545481242     
 Born           1   3.0453150127326613E-002
 Born           2   6.7085360584285370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7190912250955623     
 Born           1   3.0453150127324503E-002
 Born           2   6.7085360583502495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4369850415398746     
 Born           1   3.0453150127323914E-002
 Born           2   6.7085360579443364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7191305674537154     
 Born           1   3.1343116479244704E-002
 Born           2   7.2434137836871872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4381690796383557     
 Born           1   3.0453150127319955E-002
 Born           2   6.7085360586971170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4381276461763832     
 Born           1   3.0453150127317394E-002
 Born           2   6.7085360589878376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4381669885020996     
 Born           1   3.1343116479242664E-002
 Born           2   7.2434137834314063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7190778545481140     
 Born           1   3.0453150127323209E-002
 Born           2   6.7085360585741305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4369850415397378     
 Born           1   3.0453150127328837E-002
 Born           2   6.7085360579990968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7190912250954651     
 Born           1   3.0453150127327206E-002
 Born           2   6.7085360578943439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7191305674537118     
 Born           1   3.1343116479243482E-002
 Born           2   7.2434137827584528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.4472314632208     
 Born           1   2.6215656223459768E-002
 Born           2   4.3669754233706101E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2465177376422112     
 Born           1   3.1343116479254765E-002
 Born           2   7.2434137827675886E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7190778545481242     
 Born           1   3.0453150127326613E-002
 Born           2   6.7085360584285370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7190912250955623     
 Born           1   3.0453150127324503E-002
 Born           2   6.7085360583502495E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4369850415398746     
 Born           1   3.0453150127323914E-002
 Born           2   6.7085360579443364E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7191305674537154     
 Born           1   3.1343116479244704E-002
 Born           2   7.2434137836871872E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4381690796383557     
 Born           1   3.0453150127319955E-002
 Born           2   6.7085360586971170E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4381276461763832     
 Born           1   3.0453150127317394E-002
 Born           2   6.7085360589878376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4381669885020996     
 Born           1   3.1343116479242664E-002
 Born           2   7.2434137834314063E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7190778545481140     
 Born           1   3.0453150127323209E-002
 Born           2   6.7085360585741305E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4369850415397378     
 Born           1   3.0453150127328837E-002
 Born           2   6.7085360579990968E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7190912250954651     
 Born           1   3.0453150127327206E-002
 Born           2   6.7085360578943439E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7191305674537118     
 Born           1   3.1343116479243482E-002
 Born           2   7.2434137827584528E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5036276147850076     
 Born           1   2.6194992995103257E-002
 Born           2   4.3704723377815697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8887300036526131     
 Born           1   3.1336336610497340E-002
 Born           2   7.2590039207482253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7048693241272277     
 Born           1   3.0443162744288037E-002
 Born           2   6.7217334959193564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7048829351050401     
 Born           1   3.0443162744283412E-002
 Born           2   6.7217334965566017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4085741485061982     
 Born           1   3.0443162744269614E-002
 Born           2   6.7217334977092983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7049224222333961     
 Born           1   3.1336336610496347E-002
 Born           2   7.2590039211288887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4097522592269485     
 Born           1   3.0443162744286004E-002
 Born           2   6.7217334956311308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4097106901498107     
 Born           1   3.0443162744279235E-002
 Born           2   6.7217334980240856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4097501772459262     
 Born           1   3.1336336610505229E-002
 Born           2   7.2590039205320530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7048693241272188     
 Born           1   3.0443162744285115E-002
 Born           2   6.7217334972999266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4085741485060730     
 Born           1   3.0443162744280827E-002
 Born           2   6.7217334971019676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7048829351049446     
 Born           1   3.0443162744279051E-002
 Born           2   6.7217334975081029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7049224222333939     
 Born           1   3.1336336610496160E-002
 Born           2   7.2590039213972328E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.5233262730724     
 Born           1   2.6194992995103257E-002
 Born           2   4.3704723377815697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2794618518779579     
 Born           1   3.1336336610497340E-002
 Born           2   7.2590039207482253E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7048693241272277     
 Born           1   3.0443162744288037E-002
 Born           2   6.7217334959193564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7048829351050401     
 Born           1   3.0443162744283412E-002
 Born           2   6.7217334965566017E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4085741485061982     
 Born           1   3.0443162744269614E-002
 Born           2   6.7217334977092983E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7049224222333961     
 Born           1   3.1336336610496347E-002
 Born           2   7.2590039211288887E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4097522592269485     
 Born           1   3.0443162744286004E-002
 Born           2   6.7217334956311308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4097106901498107     
 Born           1   3.0443162744279235E-002
 Born           2   6.7217334980240856E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4097501772459262     
 Born           1   3.1336336610505229E-002
 Born           2   7.2590039205320530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7048693241272188     
 Born           1   3.0443162744285115E-002
 Born           2   6.7217334972999266E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4085741485060730     
 Born           1   3.0443162744280827E-002
 Born           2   6.7217334971019676E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7048829351049446     
 Born           1   3.0443162744279051E-002
 Born           2   6.7217334975081029E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7049224222333939     
 Born           1   3.1336336610496160E-002
 Born           2   7.2590039213972328E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1758497187367087     
 Born           1   2.6168026141467342E-002
 Born           2   4.3760477323145732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9390806561232088     
 Born           1   3.1330106314296551E-002
 Born           2   7.2824791977675843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847236541692414     
 Born           1   3.0432172136106470E-002
 Born           2   6.7416701023060083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847376043226170     
 Born           1   3.0432172136098015E-002
 Born           2   6.7416701029497723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3682915528833890     
 Born           1   3.0432172136121927E-002
 Born           2   6.7416701014191309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847772947546167     
 Born           1   3.1330106314285920E-002
 Born           2   7.2824791981326080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3694612584865595     
 Born           1   3.0432172136084998E-002
 Born           2   6.7416701037813310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3694194990850219     
 Born           1   3.0432172136122038E-002
 Born           2   6.7416701019164992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3694591894850650     
 Born           1   3.1330106314286364E-002
 Born           2   7.2824791982344729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847236541692330     
 Born           1   3.0432172136089581E-002
 Born           2   6.7416701035747010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3682915528832575     
 Born           1   3.0432172136106751E-002
 Born           2   6.7416701023052602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847376043225224     
 Born           1   3.0432172136085740E-002
 Born           2   6.7416701037634579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847772947546109     
 Born           1   3.1330106314285636E-002
 Born           2   7.2824791984981888E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.5769989259779     
 Born           1   2.6168026141467342E-002
 Born           2   4.3760477323145732E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3282200265846882     
 Born           1   3.1330106314296551E-002
 Born           2   7.2824791977675843E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6847236541692414     
 Born           1   3.0432172136106470E-002
 Born           2   6.7416701023060083E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6847376043226170     
 Born           1   3.0432172136098015E-002
 Born           2   6.7416701029497723E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3682915528833890     
 Born           1   3.0432172136121927E-002
 Born           2   6.7416701014191309E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6847772947546167     
 Born           1   3.1330106314285920E-002
 Born           2   7.2824791981326080E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3694612584865595     
 Born           1   3.0432172136084998E-002
 Born           2   6.7416701037813310E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3694194990850219     
 Born           1   3.0432172136122038E-002
 Born           2   6.7416701019164992E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3694591894850650     
 Born           1   3.1330106314286364E-002
 Born           2   7.2824791982344729E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6847236541692330     
 Born           1   3.0432172136089581E-002
 Born           2   6.7416701035747010E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3682915528832575     
 Born           1   3.0432172136106751E-002
 Born           2   6.7416701023052602E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6847376043225224     
 Born           1   3.0432172136085740E-002
 Born           2   6.7416701037634579E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6847772947546109     
 Born           1   3.1330106314285636E-002
 Born           2   7.2824791984981888E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8433473652113719     
 Born           1   2.6137864668970699E-002
 Born           2   4.3842742072084653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0070410617142151     
 Born           1   3.1328288564677148E-002
 Born           2   7.3148928667980228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590372774290851     
 Born           1   3.0423900238664561E-002
 Born           2   6.7693071425639631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590516571619420     
 Born           1   3.0423900238667222E-002
 Born           2   6.7693071428068569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3169299473302054     
 Born           1   3.0423900238665744E-002
 Born           2   6.7693071429546648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590916035357250     
 Born           1   3.1328288564684392E-002
 Born           2   7.3148928668893208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3180889345857425     
 Born           1   3.0423900238660193E-002
 Born           2   6.7693071428752945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3180469357886757     
 Born           1   3.0423900238651987E-002
 Born           2   6.7693071436035680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3180868821308600     
 Born           1   3.1328288564683664E-002
 Born           2   7.3148928672535693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590372774290754     
 Born           1   3.0423900238664672E-002
 Born           2   6.7693071427013695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3169299473300811     
 Born           1   3.0423900238661591E-002
 Born           2   6.7693071428570378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590516571618474     
 Born           1   3.0423900238663704E-002
 Born           2   6.7693071425246038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6590916035357188     
 Born           1   3.1328288564670029E-002
 Born           2   7.3148928673278223E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1072.7832648381843     
 Born           1   2.6137864668970699E-002
 Born           2   4.3842742072084653E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3940974491193865     
 Born           1   3.1328288564677148E-002
 Born           2   7.3148928667980228E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6590372774290851     
 Born           1   3.0423900238664561E-002
 Born           2   6.7693071425639631E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6590516571619420     
 Born           1   3.0423900238667222E-002
 Born           2   6.7693071428068569E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3169299473302054     
 Born           1   3.0423900238665744E-002
 Born           2   6.7693071429546648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6590916035357250     
 Born           1   3.1328288564684392E-002
 Born           2   7.3148928668893208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3180889345857425     
 Born           1   3.0423900238660193E-002
 Born           2   6.7693071428752945E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3180469357886757     
 Born           1   3.0423900238651987E-002
 Born           2   6.7693071436035680E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3180868821308600     
 Born           1   3.1328288564683664E-002
 Born           2   7.3148928672535693E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6590372774290754     
 Born           1   3.0423900238664672E-002
 Born           2   6.7693071427013695E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3169299473300811     
 Born           1   3.0423900238661591E-002
 Born           2   6.7693071428570378E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6590516571618474     
 Born           1   3.0423900238663704E-002
 Born           2   6.7693071425246038E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6590916035357188     
 Born           1   3.1328288564670029E-002
 Born           2   7.3148928673278223E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.308294072979061     
 Born           1   2.6108525278214053E-002
 Born           2   4.3959005217256657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0943545765704350     
 Born           1   3.1335897339876802E-002
 Born           2   7.3576345250745854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283068384470099     
 Born           1   3.0423173809941636E-002
 Born           2   6.8059114278699425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283217279402233     
 Born           1   3.0423173809936286E-002
 Born           2   6.8059114286482398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2554824044451696     
 Born           1   3.0423173809932313E-002
 Born           2   6.8059114285873835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283619757897316     
 Born           1   3.1335897339871480E-002
 Born           2   7.3576345255726205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2566285663819654     
 Born           1   3.0423173809938888E-002
 Born           2   6.8059114274555374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2565862858997674     
 Born           1   3.0423173809946146E-002
 Born           2   6.8059114275379734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2566265337181273     
 Born           1   3.1335897339871889E-002
 Born           2   7.3576345243966216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283068384470001     
 Born           1   3.0423173809936605E-002
 Born           2   6.8059114280944402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2554824044450408     
 Born           1   3.0423173809931727E-002
 Born           2   6.8059114280315591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283217279401301     
 Born           1   3.0423173809930964E-002
 Born           2   6.8059114295114761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283619757897290     
 Born           1   3.1335897339879328E-002
 Born           2   7.3576345251321850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.3627451163161     
 Born           1   2.6108525278214053E-002
 Born           2   4.3959005217256657E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4788294506955202     
 Born           1   3.1335897339876802E-002
 Born           2   7.3576345250745854E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6283068384470099     
 Born           1   3.0423173809941636E-002
 Born           2   6.8059114278699425E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6283217279402233     
 Born           1   3.0423173809936286E-002
 Born           2   6.8059114286482398E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2554824044451696     
 Born           1   3.0423173809932313E-002
 Born           2   6.8059114285873835E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6283619757897316     
 Born           1   3.1335897339871480E-002
 Born           2   7.3576345255726205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2566285663819654     
 Born           1   3.0423173809938888E-002
 Born           2   6.8059114274555374E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2565862858997674     
 Born           1   3.0423173809946146E-002
 Born           2   6.8059114275379734E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2566265337181273     
 Born           1   3.1335897339871889E-002
 Born           2   7.3576345243966216E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6283068384470001     
 Born           1   3.0423173809936605E-002
 Born           2   6.8059114280944402E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2554824044450408     
 Born           1   3.0423173809931727E-002
 Born           2   6.8059114280315591E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6283217279401301     
 Born           1   3.0423173809930964E-002
 Born           2   6.8059114295114761E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6283619757897290     
 Born           1   3.1335897339879328E-002
 Born           2   7.3576345251321850E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.502230427862123     
 Born           1   2.6084886134000042E-002
 Born           2   4.4118504876786008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2032153967548247     
 Born           1   3.1359060144639385E-002
 Born           2   7.4124386764473676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931105254915847     
 Born           1   3.0435884871179038E-002
 Born           2   6.8530619409717984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931259932754536     
 Born           1   3.0435884871182324E-002
 Born           2   6.8530619411510509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1851050487819439     
 Born           1   3.0435884871162364E-002
 Born           2   6.8530619425459990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931665802220736     
 Born           1   3.1359060144634368E-002
 Born           2   7.4124386764328935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1862365187617865     
 Born           1   3.0435884871182727E-002
 Born           2   6.8530619407037904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1861939218414195     
 Born           1   3.0435884871174265E-002
 Born           2   6.8530619410831921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1862345087574138     
 Born           1   3.1359060144637810E-002
 Born           2   7.4124386764974455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931105254915781     
 Born           1   3.0435884871186203E-002
 Born           2   6.8530619409971308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1851050487818169     
 Born           1   3.0435884871183046E-002
 Born           2   6.8530619408179176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931259932753639     
 Born           1   3.0435884871179777E-002
 Born           2   6.8530619411162562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931665802220696     
 Born           1   3.1359060144633424E-002
 Born           2   7.4124386775354024E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.5751351191002     
 Born           1   2.6084886134000042E-002
 Born           2   4.4118504876786008E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5845901226681587     
 Born           1   3.1359060144639385E-002
 Born           2   7.4124386764473676E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5931105254915847     
 Born           1   3.0435884871179038E-002
 Born           2   6.8530619409717984E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5931259932754536     
 Born           1   3.0435884871182324E-002
 Born           2   6.8530619411510509E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1851050487819439     
 Born           1   3.0435884871162364E-002
 Born           2   6.8530619425459990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5931665802220736     
 Born           1   3.1359060144634368E-002
 Born           2   7.4124386764328935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1862365187617865     
 Born           1   3.0435884871182727E-002
 Born           2   6.8530619407037904E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1861939218414195     
 Born           1   3.0435884871174265E-002
 Born           2   6.8530619410831921E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1862345087574138     
 Born           1   3.1359060144637810E-002
 Born           2   7.4124386764974455E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5931105254915781     
 Born           1   3.0435884871186203E-002
 Born           2   6.8530619409971308E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1851050487818169     
 Born           1   3.0435884871183046E-002
 Born           2   6.8530619408179176E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5931259932753639     
 Born           1   3.0435884871179777E-002
 Born           2   6.8530619411162562E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5931665802220696     
 Born           1   3.1359060144633424E-002
 Born           2   7.4124386775354024E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.395152627320053     
 Born           1   2.6072618843004977E-002
 Born           2   4.4332193333883559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3362598988755625     
 Born           1   3.1404958832202061E-002
 Born           2   7.4813915819444169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5612264332038053     
 Born           1   3.0468929519434279E-002
 Born           2   6.9126545432320716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5540999095293970     
 Born           1   3.0468929519442266E-002
 Born           2   6.9126545416113480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1248449268238456     
 Born           1   3.0468929519444639E-002
 Born           2   6.9126545412373700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5636184952624324     
 Born           1   3.1404958832197703E-002
 Born           2   7.4813915818925826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1081837170957796     
 Born           1   3.0468929519433974E-002
 Born           2   6.9126545431619902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1248449268233420     
 Born           1   3.0468929519436243E-002
 Born           2   6.9126545412296153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1081817322062371     
 Born           1   3.1404958832191653E-002
 Born           2   7.4813915826957135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5612264332038142     
 Born           1   3.0468929519434584E-002
 Born           2   6.9126545422663985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1248449268239424     
 Born           1   3.0468929519440722E-002
 Born           2   6.9126545420017624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5540999095293118     
 Born           1   3.0468929519449992E-002
 Born           2   6.9126545411198900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5636184952624279     
 Born           1   3.1404958832197891E-002
 Born           2   7.4813915814657091E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1037.7113845812785     
 Born           1   2.6072618843004977E-002
 Born           2   4.4332193333883559E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7139750801752962     
 Born           1   3.1404958832202061E-002
 Born           2   7.4813915819444169E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5612264332038053     
 Born           1   3.0468929519434279E-002
 Born           2   6.9126545432320716E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5540999095293970     
 Born           1   3.0468929519442266E-002
 Born           2   6.9126545416113480E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1248449268238456     
 Born           1   3.0468929519444639E-002
 Born           2   6.9126545412373700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5636184952624324     
 Born           1   3.1404958832197703E-002
 Born           2   7.4813915818925826E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1081837170957796     
 Born           1   3.0468929519433974E-002
 Born           2   6.9126545431619902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1248449268233420     
 Born           1   3.0468929519436243E-002
 Born           2   6.9126545412296153E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1081817322062371     
 Born           1   3.1404958832191653E-002
 Born           2   7.4813915826957135E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5612264332038142     
 Born           1   3.0468929519434584E-002
 Born           2   6.9126545422663985E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1248449268239424     
 Born           1   3.0468929519440722E-002
 Born           2   6.9126545420017624E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5540999095293118     
 Born           1   3.0468929519449992E-002
 Born           2   6.9126545411198900E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5636184952624279     
 Born           1   3.1404958832197891E-002
 Born           2   7.4813915814657091E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.984245661957704     
 Born           1   2.6078084335383979E-002
 Born           2   4.4612648566017751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4965020589009344     
 Born           1   3.1481732139763879E-002
 Born           2   7.5669318627590970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717409960424944     
 Born           1   3.0530109150668623E-002
 Born           2   6.9869007236027944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5119041893681877     
 Born           1   3.0530109150673345E-002
 Born           2   6.9869007232452109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1459015212917976     
 Born           1   3.0530109150673120E-002
 Born           2   6.9869007226526728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741605270840893     
 Born           1   3.1481732139776418E-002
 Born           2   7.5669318615674232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0237916000388436     
 Born           1   3.0530109150655953E-002
 Born           2   6.9869007243266891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1459015212912922     
 Born           1   3.0530109150673470E-002
 Born           2   6.9869007234073832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0237896422917645     
 Born           1   3.1481732139757614E-002
 Born           2   7.5669318628428556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5717409960425019     
 Born           1   3.0530109150670590E-002
 Born           2   6.9869007231832366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1459015212918988     
 Born           1   3.0530109150670694E-002
 Born           2   6.9869007232399295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5119041893681002     
 Born           1   3.0530109150676488E-002
 Born           2   6.9869007225606525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741605270840870     
 Born           1   3.1481732139773830E-002
 Born           2   7.5669318614253413E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.0843947739511     
 Born           1   2.6078084335383979E-002
 Born           2   4.4612648566017751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8699241701251816     
 Born           1   3.1481732139763879E-002
 Born           2   7.5669318627590970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5717409960424944     
 Born           1   3.0530109150668623E-002
 Born           2   6.9869007236027944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5119041893681877     
 Born           1   3.0530109150673345E-002
 Born           2   6.9869007232452109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1459015212917976     
 Born           1   3.0530109150673120E-002
 Born           2   6.9869007226526728E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5741605270840893     
 Born           1   3.1481732139776418E-002
 Born           2   7.5669318615674232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0237916000388436     
 Born           1   3.0530109150655953E-002
 Born           2   6.9869007243266891E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1459015212912922     
 Born           1   3.0530109150673470E-002
 Born           2   6.9869007234073832E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0237896422917645     
 Born           1   3.1481732139757614E-002
 Born           2   7.5669318628428556E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5717409960425019     
 Born           1   3.0530109150670590E-002
 Born           2   6.9869007231832366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1459015212918988     
 Born           1   3.0530109150670694E-002
 Born           2   6.9869007232399295E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5119041893681002     
 Born           1   3.0530109150676488E-002
 Born           2   6.9869007225606525E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5741605270840870     
 Born           1   3.1481732139773830E-002
 Born           2   7.5669318614253413E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.295649072993758     
 Born           1   2.6108167421627422E-002
 Born           2   4.4973883014734050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6871495872968243     
 Born           1   3.1598310131205995E-002
 Born           2   7.6718363473705757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5861709109323807     
 Born           1   3.0627965508942711E-002
 Born           2   7.0783125274724909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4671813784475378     
 Born           1   3.0627965508938249E-002
 Born           2   7.0783125270645517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747950651003061     
 Born           1   3.0627965508946167E-002
 Born           2   7.0783125274245502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5886241562428109     
 Born           1   3.1598310131212434E-002
 Born           2   7.6718363474895140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9343452728136006     
 Born           1   3.0627965508937122E-002
 Born           2   7.0783125288644588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747950650997936     
 Born           1   3.0627965508945410E-002
 Born           2   7.0783125270738962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9343433438257227     
 Born           1   3.1598310131211317E-002
 Born           2   7.6718363478411140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5861709109323865     
 Born           1   3.0627965508937711E-002
 Born           2   7.0783125283601340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747950651003984     
 Born           1   3.0627965508941150E-002
 Born           2   7.0783125280631711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4671813784474526     
 Born           1   3.0627965508947915E-002
 Born           2   7.0783125270643498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5886241562428056     
 Born           1   3.1598310131207966E-002
 Born           2   7.6718363478559879E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.0177879403957     
 Born           1   2.6108167421627422E-002
 Born           2   4.4973883014734050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0555189217818901     
 Born           1   3.1598310131205995E-002
 Born           2   7.6718363473705757E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5861709109323807     
 Born           1   3.0627965508942711E-002
 Born           2   7.0783125274724909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4671813784475378     
 Born           1   3.0627965508938249E-002
 Born           2   7.0783125270645517E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1747950651003061     
 Born           1   3.0627965508946167E-002
 Born           2   7.0783125274245502E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5886241562428109     
 Born           1   3.1598310131212434E-002
 Born           2   7.6718363474895140E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9343452728136006     
 Born           1   3.0627965508937122E-002
 Born           2   7.0783125288644588E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1747950650997936     
 Born           1   3.0627965508945410E-002
 Born           2   7.0783125270738962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9343433438257227     
 Born           1   3.1598310131211317E-002
 Born           2   7.6718363478411140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5861709109323865     
 Born           1   3.0627965508937711E-002
 Born           2   7.0783125283601340E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1747950651003984     
 Born           1   3.0627965508941150E-002
 Born           2   7.0783125280631711E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4671813784474526     
 Born           1   3.0627965508947915E-002
 Born           2   7.0783125270643498E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5886241562428056     
 Born           1   3.1598310131207966E-002
 Born           2   7.6718363478559879E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.390538830778908     
 Born           1   2.6170006707938027E-002
 Born           2   4.5430962453749839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9111844126805124     
 Born           1   3.1764128948551101E-002
 Born           2   7.7991758542040153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6053512815697260     
 Born           1   3.0771500155682613E-002
 Born           2   7.1896597552720105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4204951093334937     
 Born           1   3.0771500155686797E-002
 Born           2   7.1896597548513617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2131967570091540     
 Born           1   3.0771500155691574E-002
 Born           2   7.1896597548785373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6078454778138451     
 Born           1   3.1764128948549339E-002
 Born           2   7.7991758546017698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8409720153706637     
 Born           1   3.0771500155678422E-002
 Born           2   7.1896597551059595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2131967570086326     
 Born           1   3.0771500155684067E-002
 Born           2   7.1896597555646868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8409701164105057     
 Born           1   3.1764128948550699E-002
 Born           2   7.7991758544553036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6053512815697295     
 Born           1   3.0771500155682304E-002
 Born           2   7.1896597544300814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2131967570092579     
 Born           1   3.0771500155683161E-002
 Born           2   7.1896597553987063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4204951093334124     
 Born           1   3.0771500155690829E-002
 Born           2   7.1896597551888630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6078454778138416     
 Born           1   3.1764128948552635E-002
 Born           2   7.7991758542606839E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   995.83181569241094     
 Born           1   2.6170006707938027E-002
 Born           2   4.5430962453749839E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2735360881442865     
 Born           1   3.1764128948551101E-002
 Born           2   7.7991758542040153E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6053512815697260     
 Born           1   3.0771500155682613E-002
 Born           2   7.1896597552720105E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4204951093334937     
 Born           1   3.0771500155686797E-002
 Born           2   7.1896597548513617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2131967570091540     
 Born           1   3.0771500155691574E-002
 Born           2   7.1896597548785373E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6078454778138451     
 Born           1   3.1764128948549339E-002
 Born           2   7.7991758546017698E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8409720153706637     
 Born           1   3.0771500155678422E-002
 Born           2   7.1896597551059595E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2131967570086326     
 Born           1   3.0771500155684067E-002
 Born           2   7.1896597555646868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8409701164105057     
 Born           1   3.1764128948550699E-002
 Born           2   7.7991758544553036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6053512815697295     
 Born           1   3.0771500155682304E-002
 Born           2   7.1896597544300814E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2131967570092579     
 Born           1   3.0771500155683161E-002
 Born           2   7.1896597553987063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4204951093334124     
 Born           1   3.0771500155690829E-002
 Born           2   7.1896597551888630E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6078454778138416     
 Born           1   3.1764128948552635E-002
 Born           2   7.7991758542606839E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.372355310754386     
 Born           1   2.6270548205141082E-002
 Born           2   4.5999287005261880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1705064087122006     
 Born           1   3.1988639824134781E-002
 Born           2   7.9522145528906527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301311375158898     
 Born           1   3.0969696106688895E-002
 Born           2   7.3238754586160367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3722435987270636     
 Born           1   3.0969696106682938E-002
 Born           2   7.3238754586360389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2628057079134507     
 Born           1   3.0969696106683181E-002
 Born           2   7.3238754593715427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6326745731460974     
 Born           1   3.1988639824143093E-002
 Born           2   7.9522145528757165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7444682777913014     
 Born           1   3.0969696106686016E-002
 Born           2   7.3238754585773619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2628057079129293     
 Born           1   3.0969696106684787E-002
 Born           2   7.3238754596508969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7444664099090463     
 Born           1   3.1988639824136030E-002
 Born           2   7.9522145528586945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301311375158933     
 Born           1   3.0969696106684892E-002
 Born           2   7.3238754587893166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2628057079135520     
 Born           1   3.0969696106690869E-002
 Born           2   7.3238754586732135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3722435987269841     
 Born           1   3.0969696106688312E-002
 Born           2   7.3238754594185916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6326745731460930     
 Born           1   3.1988639824139888E-002
 Born           2   7.9522145526763575E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   981.82473118894438     
 Born           1   2.6270548205141082E-002
 Born           2   4.5999287005261880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5255542520478382     
 Born           1   3.1988639824134781E-002
 Born           2   7.9522145528906527E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6301311375158898     
 Born           1   3.0969696106688895E-002
 Born           2   7.3238754586160367E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3722435987270636     
 Born           1   3.0969696106682938E-002
 Born           2   7.3238754586360389E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2628057079134507     
 Born           1   3.0969696106683181E-002
 Born           2   7.3238754593715427E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6326745731460974     
 Born           1   3.1988639824143093E-002
 Born           2   7.9522145528757165E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7444682777913014     
 Born           1   3.0969696106686016E-002
 Born           2   7.3238754585773619E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2628057079129293     
 Born           1   3.0969696106684787E-002
 Born           2   7.3238754596508969E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7444664099090463     
 Born           1   3.1988639824136030E-002
 Born           2   7.9522145528586945E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6301311375158933     
 Born           1   3.0969696106684892E-002
 Born           2   7.3238754587893166E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2628057079135520     
 Born           1   3.0969696106690869E-002
 Born           2   7.3238754586732135E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3722435987269841     
 Born           1   3.0969696106688312E-002
 Born           2   7.3238754594185916E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6326745731460930     
 Born           1   3.1988639824139888E-002
 Born           2   7.9522145526763575E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.389171090364101     
 Born           1   2.6415809006726534E-002
 Born           2   4.6693294601747885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4643302147828416     
 Born           1   3.2280474607505723E-002
 Born           2   8.1342092909685907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6613049126699089     
 Born           1   3.1230710230964499E-002
 Born           2   7.4838702966135122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225386222633460     
 Born           1   3.1230710230959122E-002
 Born           2   7.4838702977060275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3252118324844595     
 Born           1   3.1230710230966421E-002
 Born           2   7.4838702971720647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639069230312296     
 Born           1   3.2280474607509775E-002
 Born           2   8.1342092914603442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6450576317234251     
 Born           1   3.1230710230955513E-002
 Born           2   7.4838702973822291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3252118324839310     
 Born           1   3.1230710230967539E-002
 Born           2   7.4838702961787227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6450557959771341     
 Born           1   3.2280474607517172E-002
 Born           2   8.1342092911014014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6613049126699173     
 Born           1   3.1230710230956554E-002
 Born           2   7.4838702977000982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3252118324845803     
 Born           1   3.1230710230967920E-002
 Born           2   7.4838702970562014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225386222632696     
 Born           1   3.1230710230958161E-002
 Born           2   7.4838702975924586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639069230312256     
 Born           1   3.2280474607514958E-002
 Born           2   8.1342092912282870E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.24700114092366     
 Born           1   2.6415809006726534E-002
 Born           2   4.6693294601747885E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8103046013606008     
 Born           1   3.2280474607505723E-002
 Born           2   8.1342092909685907E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6613049126699089     
 Born           1   3.1230710230964499E-002
 Born           2   7.4838702966135122E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3225386222633460     
 Born           1   3.1230710230959122E-002
 Born           2   7.4838702977060275E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3252118324844595     
 Born           1   3.1230710230966421E-002
 Born           2   7.4838702971720647E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6639069230312296     
 Born           1   3.2280474607509775E-002
 Born           2   8.1342092914603442E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6450576317234251     
 Born           1   3.1230710230955513E-002
 Born           2   7.4838702973822291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3252118324839310     
 Born           1   3.1230710230967539E-002
 Born           2   7.4838702961787227E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6450557959771341     
 Born           1   3.2280474607517172E-002
 Born           2   8.1342092911014014E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6613049126699173     
 Born           1   3.1230710230956554E-002
 Born           2   7.4838702977000982E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3252118324845803     
 Born           1   3.1230710230967920E-002
 Born           2   7.4838702970562014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3225386222632696     
 Born           1   3.1230710230958161E-002
 Born           2   7.4838702975924586E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6639069230312256     
 Born           1   3.2280474607514958E-002
 Born           2   8.1342092912282870E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.617868837494449     
 Born           1   2.6609681263497446E-002
 Born           2   4.7524217604926714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7864701216904004     
 Born           1   3.2646059085076895E-002
 Born           2   8.3480399257516541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994961694569684     
 Born           1   3.1560537807697950E-002
 Born           2   7.6721934612035875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3231912005364337     
 Born           1   3.1560537807696964E-002
 Born           2   7.6721934611695652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016631777179080     
 Born           1   3.1560537807685203E-002
 Born           2   7.6721934611898588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7021670120644323     
 Born           1   3.2646059085074439E-002
 Born           2   8.3480399256904238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7040397054651910     
 Born           1   3.1560537807699428E-002
 Born           2   7.6721934605975442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016631777173645     
 Born           1   3.1560537807684731E-002
 Born           2   7.6721934611560439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7037517253183738     
 Born           1   3.2646059085070955E-002
 Born           2   8.3480399259013146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6994961694569706     
 Born           1   3.1560537807703404E-002
 Born           2   7.6721934603742433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4016631777180288     
 Born           1   3.1560537807695674E-002
 Born           2   7.6721934609338475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3231912005362148     
 Born           1   3.1560537807706623E-002
 Born           2   7.6721934601695283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7021670120644257     
 Born           1   3.2646059085071309E-002
 Born           2   8.3480399265531261E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.26479370629158     
 Born           1   2.6609681263497446E-002
 Born           2   4.7524217604926714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1209126465018207     
 Born           1   3.2646059085076895E-002
 Born           2   8.3480399257516541E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6994961694569684     
 Born           1   3.1560537807697950E-002
 Born           2   7.6721934612035875E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3231912005364337     
 Born           1   3.1560537807696964E-002
 Born           2   7.6721934611695652E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4016631777179080     
 Born           1   3.1560537807685203E-002
 Born           2   7.6721934611898588E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7021670120644323     
 Born           1   3.2646059085074439E-002
 Born           2   8.3480399256904238E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7040397054651910     
 Born           1   3.1560537807699428E-002
 Born           2   7.6721934605975442E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4016631777173645     
 Born           1   3.1560537807684731E-002
 Born           2   7.6721934611560439E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7037517253183738     
 Born           1   3.2646059085070955E-002
 Born           2   8.3480399259013146E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6994961694569706     
 Born           1   3.1560537807703404E-002
 Born           2   7.6721934603742433E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4016631777180288     
 Born           1   3.1560537807695674E-002
 Born           2   7.6721934609338475E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3231912005362148     
 Born           1   3.1560537807706623E-002
 Born           2   7.6721934601695283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7021670120644257     
 Born           1   3.2646059085071309E-002
 Born           2   8.3480399265531261E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.210742765858726     
 Born           1   2.6852046915768601E-002
 Born           2   4.8496369928670214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1214224403230553     
 Born           1   3.3087384785717502E-002
 Born           2   8.5955695498184434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449675585317754     
 Born           1   3.1960874999693169E-002
 Born           2   7.8904491998656431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635508409263899     
 Born           1   3.1960874999688825E-002
 Born           2   7.8904491998344547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4926856353755742     
 Born           1   3.1960874999686389E-002
 Born           2   7.8904491999342609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7477180813833151     
 Born           1   3.3087384785716184E-002
 Born           2   8.5955695508923077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7842643420687772     
 Born           1   3.1960874999699601E-002
 Born           2   7.8904491994939772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4926856353750173     
 Born           1   3.1960874999691538E-002
 Born           2   7.8904491990828532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7839715266284717     
 Born           1   3.3087384785705408E-002
 Born           2   8.5955695512371410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449675585317843     
 Born           1   3.1960874999693752E-002
 Born           2   7.8904491997525472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4926856353756977     
 Born           1   3.1960874999696326E-002
 Born           2   7.8904491989785096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635508409261599     
 Born           1   3.1960874999693384E-002
 Born           2   7.8904491999264153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7477180813833102     
 Born           1   3.3087384785711271E-002
 Born           2   8.5955695504806524E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   942.90849448459369     
 Born           1   2.6852046915768601E-002
 Born           2   4.8496369928670214E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4409773237406034     
 Born           1   3.3087384785717502E-002
 Born           2   8.5955695498184434E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7449675585317754     
 Born           1   3.1960874999693169E-002
 Born           2   7.8904491998656431E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3635508409263899     
 Born           1   3.1960874999688825E-002
 Born           2   7.8904491998344547E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4926856353755742     
 Born           1   3.1960874999686389E-002
 Born           2   7.8904491999342609E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7477180813833151     
 Born           1   3.3087384785716184E-002
 Born           2   8.5955695508923077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7842643420687772     
 Born           1   3.1960874999699601E-002
 Born           2   7.8904491994939772E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4926856353750173     
 Born           1   3.1960874999691538E-002
 Born           2   7.8904491990828532E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7839715266284717     
 Born           1   3.3087384785705408E-002
 Born           2   8.5955695512371410E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7449675585317843     
 Born           1   3.1960874999693752E-002
 Born           2   7.8904491997525472E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4926856353756977     
 Born           1   3.1960874999696326E-002
 Born           2   7.8904491989785096E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3635508409261599     
 Born           1   3.1960874999693384E-002
 Born           2   7.8904491999264153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7477180813833102     
 Born           1   3.3087384785711271E-002
 Born           2   8.5955695504806524E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.927493131371076     
 Born           1   2.7135951826462498E-002
 Born           2   4.9601337022857133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4403490488371480     
 Born           1   3.3598603347140939E-002
 Born           2   8.8766045282932213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7973258906435237     
 Born           1   3.2425863097354915E-002
 Born           2   8.1383527547563810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4099659846966812     
 Born           1   3.2425863097354950E-002
 Born           2   8.1383527543325609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5974927497273486     
 Born           1   3.2425863097355762E-002
 Born           2   8.1383527548506239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8001668645452469     
 Born           1   3.3598603347151555E-002
 Born           2   8.8766045278504155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8765860932961163     
 Born           1   3.2425863097350884E-002
 Born           2   8.1383527553052882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5974927497267828     
 Born           1   3.2425863097356435E-002
 Born           2   8.1383527542475690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8762877196418133     
 Born           1   3.3598603347150813E-002
 Born           2   8.8766045282226438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7973258906435321     
 Born           1   3.2425863097346970E-002
 Born           2   8.1383527551082005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5974927497274889     
 Born           1   3.2425863097349718E-002
 Born           2   8.1383527550557373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4099659846964383     
 Born           1   3.2425863097354311E-002
 Born           2   8.1383527548159972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8001668645452416     
 Born           1   3.3598603347148669E-002
 Born           2   8.8766045272755376E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.00216723972756     
 Born           1   2.7135951826462498E-002
 Born           2   4.9601337022857133E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7406696007286495     
 Born           1   3.3598603347140939E-002
 Born           2   8.8766045282932213E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7973258906435237     
 Born           1   3.2425863097354915E-002
 Born           2   8.1383527547563810E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4099659846966812     
 Born           1   3.2425863097354950E-002
 Born           2   8.1383527543325609E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5974927497273486     
 Born           1   3.2425863097355762E-002
 Born           2   8.1383527548506239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8001668645452469     
 Born           1   3.3598603347151555E-002
 Born           2   8.8766045278504155E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8765860932961163     
 Born           1   3.2425863097350884E-002
 Born           2   8.1383527553052882E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5974927497267828     
 Born           1   3.2425863097356435E-002
 Born           2   8.1383527542475690E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8762877196418133     
 Born           1   3.3598603347150813E-002
 Born           2   8.8766045282226438E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7973258906435321     
 Born           1   3.2425863097346970E-002
 Born           2   8.1383527551082005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5974927497274889     
 Born           1   3.2425863097349718E-002
 Born           2   8.1383527550557373E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4099659846964383     
 Born           1   3.2425863097354311E-002
 Born           2   8.1383527548159972E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8001668645452416     
 Born           1   3.3598603347148669E-002
 Born           2   8.8766045272755376E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.674938491867287     
 Born           1   2.7443714401640566E-002
 Born           2   5.0809594313356416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1629218550261378     
 Born           1   3.4161215968271208E-002
 Born           2   9.1873327488979531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550989680419021     
 Born           1   3.2937506474465812E-002
 Born           2   8.4123186681667826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4611750592440482     
 Born           1   3.2937506474477317E-002
 Born           2   8.4123186683918237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131388763278546     
 Born           1   3.2937506474479669E-002
 Born           2   8.4123186681298208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8580399148966262     
 Born           1   3.4161215968271812E-002
 Born           2   9.1873327489080226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784426795730106     
 Born           1   3.2937506474460539E-002
 Born           2   8.4123186685266510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131388763272719     
 Born           1   3.2937506474473806E-002
 Born           2   8.4123186686940220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9781381831381264     
 Born           1   3.4161215968276516E-002
 Born           2   9.1873327475210380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550989680419065     
 Born           1   3.2937506474472515E-002
 Born           2   8.4123186688388497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7131388763279913     
 Born           1   3.2937506474474257E-002
 Born           2   8.4123186685753140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4611750592437822     
 Born           1   3.2937506474474833E-002
 Born           2   8.4123186680915552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8580399148966213     
 Born           1   3.4161215968274851E-002
 Born           2   9.1873327485369531E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   919.07435176402805     
 Born           1   2.7443714401640566E-002
 Born           2   5.0809594313356416E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1629218550261378     
 Born           1   3.4161215968271208E-002
 Born           2   9.1873327488979531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8550989680419021     
 Born           1   3.2937506474465812E-002
 Born           2   8.4123186681667826E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4611750592440482     
 Born           1   3.2937506474477317E-002
 Born           2   8.4123186683918237E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7131388763278546     
 Born           1   3.2937506474479669E-002
 Born           2   8.4123186681298208E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8580399148966262     
 Born           1   3.4161215968271812E-002
 Born           2   9.1873327489080226E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9784426795730106     
 Born           1   3.2937506474460539E-002
 Born           2   8.4123186685266510E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7131388763272719     
 Born           1   3.2937506474473806E-002
 Born           2   8.4123186686940220E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9781381831381264     
 Born           1   3.4161215968276516E-002
 Born           2   9.1873327475210380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8550989680419065     
 Born           1   3.2937506474472515E-002
 Born           2   8.4123186688388497E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7131388763279913     
 Born           1   3.2937506474474257E-002
 Born           2   8.4123186685753140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4611750592437822     
 Born           1   3.2937506474474833E-002
 Born           2   8.4123186680915552E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8580399148966213     
 Born           1   3.4161215968274851E-002
 Born           2   9.1873327485369531E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.346700692211911     
 Born           1   2.7742343396314758E-002
 Born           2   5.2059954851147055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1301191981395071     
 Born           1   3.4738150608341782E-002
 Born           2   9.5182438255265748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9152040621821356     
 Born           1   3.3460059213512160E-002
 Born           2   8.7035900990510874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5145218091455859     
 Born           1   3.3460059213519841E-002
 Born           2   8.7035900999828968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8334554671565373     
 Born           1   3.3460059213525198E-002
 Born           2   8.7035900984336573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9182514130041062     
 Born           1   3.4738150608340228E-002
 Born           2   9.5182438257027346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0844585918189242     
 Born           1   3.3460059213501613E-002
 Born           2   8.7035901001056366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8334554671559324     
 Born           1   3.3460059213518696E-002
 Born           2   8.7035900989941478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0841477374015440     
 Born           1   3.4738150608345224E-002
 Born           2   9.5182438248803239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9152040621821440     
 Born           1   3.3460059213511882E-002
 Born           2   8.7035900999513045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8334554671566901     
 Born           1   3.3460059213523033E-002
 Born           2   8.7035900989663407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5145218091453123     
 Born           1   3.3460059213503347E-002
 Born           2   8.7035901005647691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9182514130041031     
 Born           1   3.4738150608348943E-002
 Born           2   9.5182438252749735E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   906.26738779268737     
 Born           1   2.7742343396314758E-002
 Born           2   5.2059954851147055E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1301191981395071     
 Born           1   3.4738150608341782E-002
 Born           2   9.5182438255265748E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9152040621821356     
 Born           1   3.3460059213512160E-002
 Born           2   8.7035900990510874E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5145218091455859     
 Born           1   3.3460059213519841E-002
 Born           2   8.7035900999828968E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8334554671565373     
 Born           1   3.3460059213525198E-002
 Born           2   8.7035900984336573E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9182514130041062     
 Born           1   3.4738150608340228E-002
 Born           2   9.5182438257027346E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0844585918189242     
 Born           1   3.3460059213501613E-002
 Born           2   8.7035901001056366E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8334554671559324     
 Born           1   3.3460059213518696E-002
 Born           2   8.7035900989941478E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0841477374015440     
 Born           1   3.4738150608345224E-002
 Born           2   9.5182438248803239E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9152040621821440     
 Born           1   3.3460059213511882E-002
 Born           2   8.7035900999513045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8334554671566901     
 Born           1   3.3460059213523033E-002
 Born           2   8.7035900989663407E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5145218091453123     
 Born           1   3.3460059213503347E-002
 Born           2   8.7035901005647691E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9182514130041031     
 Born           1   3.4738150608348943E-002
 Born           2   9.5182438252749735E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.681375622952707     
 Born           1   2.7979824846194521E-002
 Born           2   5.3249571440873940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.193715815839971     
 Born           1   3.5268335075178979E-002
 Born           2   9.8519129786519161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9724409733206594     
 Born           1   3.3934936842856062E-002
 Born           2   8.9962620578347435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5655119356819052     
 Born           1   3.3934936842850899E-002
 Born           2   8.9962620574991992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9480364776527583     
 Born           1   3.3934936842848012E-002
 Born           2   8.9962620581959522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9755955140860770     
 Born           1   3.5268335075176682E-002
 Born           2   9.8519129777006087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1855562737703877     
 Born           1   3.3934936842851163E-002
 Born           2   8.9962620577096808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9480364776521428     
 Born           1   3.3934936842840158E-002
 Born           2   8.9962620585010426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1852393801379568     
 Born           1   3.5268335075161035E-002
 Born           2   9.8519129790312297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9724409733206705     
 Born           1   3.3934936842862529E-002
 Born           2   8.9962620574502515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9480364776529200     
 Born           1   3.3934936842849948E-002
 Born           2   8.9962620579308702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5655119356816161     
 Born           1   3.3934936842846403E-002
 Born           2   8.9962620576843809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9755955140860735     
 Born           1   3.5268335075173227E-002
 Born           2   9.8519129782783936E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   891.29697719656133     
 Born           1   2.7979824846194521E-002
 Born           2   5.3249571440873940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.193715815839971     
 Born           1   3.5268335075178979E-002
 Born           2   9.8519129786519161E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9724409733206594     
 Born           1   3.3934936842856062E-002
 Born           2   8.9962620578347435E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5655119356819052     
 Born           1   3.3934936842850899E-002
 Born           2   8.9962620574991992E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9480364776527583     
 Born           1   3.3934936842848012E-002
 Born           2   8.9962620581959522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9755955140860770     
 Born           1   3.5268335075176682E-002
 Born           2   9.8519129777006087E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1855562737703877     
 Born           1   3.3934936842851163E-002
 Born           2   8.9962620577096808E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9480364776521428     
 Born           1   3.3934936842840158E-002
 Born           2   8.9962620585010426E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1852393801379568     
 Born           1   3.5268335075161035E-002
 Born           2   9.8519129790312297E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9724409733206705     
 Born           1   3.3934936842862529E-002
 Born           2   8.9962620574502515E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9480364776529200     
 Born           1   3.3934936842849948E-002
 Born           2   8.9962620579308702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5655119356816161     
 Born           1   3.3934936842846403E-002
 Born           2   8.9962620576843809E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9755955140860735     
 Born           1   3.5268335075173227E-002
 Born           2   9.8519129782783936E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   55.157900496133259     
 Born           1   2.8085766055555364E-002
 Born           2   5.4231385329737766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.295878693348374     
 Born           1   3.5665660316256224E-002
 Born           2   1.0161771491913938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0193431229964127     
 Born           1   3.4279887883408980E-002
 Born           2   9.2662215096615637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076769926320389     
 Born           1   3.4279887883405372E-002
 Born           2   9.2662215097521258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0419401607735619     
 Born           1   3.4279887883410715E-002
 Born           2   9.2662215092151895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0225970495762033     
 Born           1   3.5665660316254164E-002
 Born           2   1.0161771490969369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2686906154594881     
 Born           1   3.4279887883412158E-002
 Born           2   9.2662215093035195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0419401607729251     
 Born           1   3.4279887883412338E-002
 Born           2   9.2662215105847239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2683687954715470     
 Born           1   3.5665660316244317E-002
 Born           2   1.0161771492410658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0193431229964185     
 Born           1   3.4279887883409660E-002
 Born           2   9.2662215091928658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0419401607737253     
 Born           1   3.4279887883411596E-002
 Born           2   9.2662215107203264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076769926317254     
 Born           1   3.4279887883412900E-002
 Born           2   9.2662215099081343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0225970495761962     
 Born           1   3.5665660316248557E-002
 Born           2   1.0161771491574973E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   872.55518372499773     
 Born           1   2.8085766055555364E-002
 Born           2   5.4231385329737766E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.295878693348374     
 Born           1   3.5665660316256224E-002
 Born           2   1.0161771491913938E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0193431229964127     
 Born           1   3.4279887883408980E-002
 Born           2   9.2662215096615637E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6076769926320389     
 Born           1   3.4279887883405372E-002
 Born           2   9.2662215097521258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0419401607735619     
 Born           1   3.4279887883410715E-002
 Born           2   9.2662215092151895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0225970495762033     
 Born           1   3.5665660316254164E-002
 Born           2   1.0161771490969369E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2686906154594881     
 Born           1   3.4279887883412158E-002
 Born           2   9.2662215093035195E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0419401607729251     
 Born           1   3.4279887883412338E-002
 Born           2   9.2662215105847239E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2683687954715470     
 Born           1   3.5665660316244317E-002
 Born           2   1.0161771492410658E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0193431229964185     
 Born           1   3.4279887883409660E-002
 Born           2   9.2662215091928658E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0419401607737253     
 Born           1   3.4279887883411596E-002
 Born           2   9.2662215107203264E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6076769926317254     
 Born           1   3.4279887883412900E-002
 Born           2   9.2662215099081343E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0225970495761962     
 Born           1   3.5665660316248557E-002
 Born           2   1.0161771491574973E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.962046625302214     
 Born           1   2.7981414913543879E-002
 Born           2   5.4830001130400334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.341477526387800     
 Born           1   3.5828429423059603E-002
 Born           2   1.0413858231822848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0469217229785395     
 Born           1   3.4398229957516041E-002
 Born           2   9.4828070226886732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6332098919333609     
 Born           1   3.4398229957518955E-002
 Born           2   9.4828070230935685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0971779775096842     
 Born           1   3.4398229957519171E-002
 Born           2   9.4828070226271285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502562686756138     
 Born           1   3.5828429423064433E-002
 Born           2   1.0413858232623758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3181421546097116     
 Born           1   3.4398229957511392E-002
 Born           2   9.4828070236898418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0971779775090340     
 Born           1   3.4398229957523438E-002
 Born           2   9.4828070221842170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3178174758932091     
 Born           1   3.5828429423064467E-002
 Born           2   1.0413858232373558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0469217229785497     
 Born           1   3.4398229957520739E-002
 Born           2   9.4828070230560009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0971779775098538     
 Born           1   3.4398229957541451E-002
 Born           2   9.4828070213953854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6332098919330384     
 Born           1   3.4398229957527039E-002
 Born           2   9.4828070220847333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502562686756050     
 Born           1   3.5828429423070227E-002
 Born           2   1.0413858232239053E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   848.46071394285536     
 Born           1   2.7981414913543879E-002
 Born           2   5.4830001130400334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.341477526387800     
 Born           1   3.5828429423059603E-002
 Born           2   1.0413858231822848E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0469217229785395     
 Born           1   3.4398229957516041E-002
 Born           2   9.4828070226886732E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6332098919333609     
 Born           1   3.4398229957518955E-002
 Born           2   9.4828070230935685E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0971779775096842     
 Born           1   3.4398229957519171E-002
 Born           2   9.4828070226271285E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0502562686756138     
 Born           1   3.5828429423064433E-002
 Born           2   1.0413858232623758E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3181421546097116     
 Born           1   3.4398229957511392E-002
 Born           2   9.4828070236898418E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0971779775090340     
 Born           1   3.4398229957523438E-002
 Born           2   9.4828070221842170E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3178174758932091     
 Born           1   3.5828429423064467E-002
 Born           2   1.0413858232373558E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0469217229785497     
 Born           1   3.4398229957520739E-002
 Born           2   9.4828070230560009E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0971779775098538     
 Born           1   3.4398229957541451E-002
 Born           2   9.4828070213953854E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6332098919330384     
 Born           1   3.4398229957527039E-002
 Born           2   9.4828070220847333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0502562686756050     
 Born           1   3.5828429423070227E-002
 Born           2   1.0413858232239053E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   67.067412408398667     
 Born           1   2.7602014113983074E-002
 Born           2   5.4884437987255485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.211389736890739     
 Born           1   3.5664037708589343E-002
 Born           2   1.0573511765303739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0467443985509894     
 Born           1   3.4202597373201894E-002
 Born           2   9.6149366159237253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6347582186498779     
 Born           1   3.4202597373212157E-002
 Born           2   9.6149366157251875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0968740078850336     
 Born           1   3.4202597373205038E-002
 Born           2   9.6149366161719235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0501296260552135     
 Born           1   3.5664037708587636E-002
 Born           2   1.0573511766421488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3191430029056868     
 Born           1   3.4202597373199660E-002
 Born           2   9.6149366162960389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0968740078843862     
 Born           1   3.4202597373206703E-002
 Born           2   9.6149366159849068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3188184271932961     
 Born           1   3.5664037708586359E-002
 Born           2   1.0573511765960788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0467443985509970     
 Born           1   3.4202597373205912E-002
 Born           2   9.6149366160307414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0968740078852131     
 Born           1   3.4202597373215460E-002
 Born           2   9.6149366163702526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6347582186495404     
 Born           1   3.4202597373203213E-002
 Born           2   9.6149366161313933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0501296260552078     
 Born           1   3.5664037708584090E-002
 Born           2   1.0573511765285594E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   818.07200407947175     
 Born           1   2.7602014113983074E-002
 Born           2   5.4884437987255485E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.211389736890739     
 Born           1   3.5664037708589343E-002
 Born           2   1.0573511765303739E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0467443985509894     
 Born           1   3.4202597373201894E-002
 Born           2   9.6149366159237253E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6347582186498779     
 Born           1   3.4202597373212157E-002
 Born           2   9.6149366157251875E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0968740078850336     
 Born           1   3.4202597373205038E-002
 Born           2   9.6149366161719235E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0501296260552135     
 Born           1   3.5664037708587636E-002
 Born           2   1.0573511766421488E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3191430029056868     
 Born           1   3.4202597373199660E-002
 Born           2   9.6149366162960389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0968740078843862     
 Born           1   3.4202597373206703E-002
 Born           2   9.6149366159849068E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3188184271932961     
 Born           1   3.5664037708586359E-002
 Born           2   1.0573511765960788E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0467443985509970     
 Born           1   3.4202597373205912E-002
 Born           2   9.6149366160307414E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0968740078852131     
 Born           1   3.4202597373215460E-002
 Born           2   9.6149366163702526E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6347582186495404     
 Born           1   3.4202597373203213E-002
 Born           2   9.6149366161313933E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0501296260552078     
 Born           1   3.5664037708584090E-002
 Born           2   1.0573511765285594E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.495003898574552     
 Born           1   2.6925845152749598E-002
 Born           2   5.4309656435964875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.798323207625922     
 Born           1   3.5124659841768331E-002
 Born           2   1.0616518126486337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140347885113399     
 Born           1   3.3649016583439023E-002
 Born           2   9.6412148805506557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6081102392633593     
 Born           1   3.3649016583436761E-002
 Born           2   9.6412148804246551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0314677468531253     
 Born           1   3.3649016583438503E-002
 Born           2   9.6412148806593293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0174329777541571     
 Born           1   3.5124659841773070E-002
 Born           2   1.0616518125924146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2632927079861327     
 Born           1   3.3649016583433278E-002
 Born           2   9.6412148805004734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0314677468524724     
 Born           1   3.3649016583434367E-002
 Born           2   9.6412148808655419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2629717007566237     
 Born           1   3.5124659841775353E-002
 Born           2   1.0616518125905159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140347885113505     
 Born           1   3.3649016583433743E-002
 Born           2   9.6412148809673986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0314677468533082     
 Born           1   3.3649016583433937E-002
 Born           2   9.6412148807575648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6081102392630195     
 Born           1   3.3649016583436338E-002
 Born           2   9.6412148808415485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0174329777541495     
 Born           1   3.5124659841779197E-002
 Born           2   1.0616518125552839E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   781.74833576718447     
 Born           1   2.6925845152749598E-002
 Born           2   5.4309656435964875E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.798323207625922     
 Born           1   3.5124659841768331E-002
 Born           2   1.0616518126486337E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0140347885113399     
 Born           1   3.3649016583439023E-002
 Born           2   9.6412148805506557E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6081102392633593     
 Born           1   3.3649016583436761E-002
 Born           2   9.6412148804246551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0314677468531253     
 Born           1   3.3649016583438503E-002
 Born           2   9.6412148806593293E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0174329777541571     
 Born           1   3.5124659841773070E-002
 Born           2   1.0616518125924146E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2632927079861327     
 Born           1   3.3649016583433278E-002
 Born           2   9.6412148805004734E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0314677468524724     
 Born           1   3.3649016583434367E-002
 Born           2   9.6412148808655419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2629717007566237     
 Born           1   3.5124659841775353E-002
 Born           2   1.0616518125905159E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0140347885113505     
 Born           1   3.3649016583433743E-002
 Born           2   9.6412148809673986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0314677468533082     
 Born           1   3.3649016583433937E-002
 Born           2   9.6412148807575648E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6081102392630195     
 Born           1   3.3649016583436338E-002
 Born           2   9.6412148808415485E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0174329777541495     
 Born           1   3.5124659841779197E-002
 Born           2   1.0616518125552839E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.672944862767679     
 Born           1   2.5993624182316162E-002
 Born           2   5.3144923464868754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.050822797554323     
 Born           1   3.4236244735084631E-002
 Born           2   1.0539782068993475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9502960519631021     
 Born           1   3.2764298653779021E-002
 Born           2   9.5595123891540360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5544810008257040     
 Born           1   3.2764298653786633E-002
 Born           2   9.5595123886097340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9039645542509565     
 Born           1   3.2764298653784940E-002
 Born           2   9.5595123878045471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9536685243616181     
 Born           1   3.4236244735084131E-002
 Born           2   1.0539782068228241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1531518197665811     
 Born           1   3.2764298653785377E-002
 Born           2   9.5595123885925710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9039645542503099     
 Born           1   3.2764298653785509E-002
 Born           2   9.5595123883560645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1528376813137546     
 Born           1   3.4236244735089238E-002
 Born           2   1.0539782067768504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9502960519631074     
 Born           1   3.2764298653780131E-002
 Born           2   9.5595123889915019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9039645542511412     
 Born           1   3.2764298653782456E-002
 Born           2   9.5595123882376683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5544810008253620     
 Born           1   3.2764298653777439E-002
 Born           2   9.5595123881574306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9536685243616123     
 Born           1   3.4236244735080232E-002
 Born           2   1.0539782068554806E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   741.42390033739582     
 Born           1   2.5993624182316162E-002
 Born           2   5.3144923464868754E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.050822797554323     
 Born           1   3.4236244735084631E-002
 Born           2   1.0539782068993475E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9502960519631021     
 Born           1   3.2764298653779021E-002
 Born           2   9.5595123891540360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5544810008257040     
 Born           1   3.2764298653786633E-002
 Born           2   9.5595123886097340E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9039645542509565     
 Born           1   3.2764298653784940E-002
 Born           2   9.5595123878045471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9536685243616181     
 Born           1   3.4236244735084131E-002
 Born           2   1.0539782068228241E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1531518197665811     
 Born           1   3.2764298653785377E-002
 Born           2   9.5595123885925710E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9039645542503099     
 Born           1   3.2764298653785509E-002
 Born           2   9.5595123883560645E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1528376813137546     
 Born           1   3.4236244735089238E-002
 Born           2   1.0539782067768504E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9502960519631074     
 Born           1   3.2764298653780131E-002
 Born           2   9.5595123889915019E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9039645542511412     
 Born           1   3.2764298653782456E-002
 Born           2   9.5595123882376683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5544810008253620     
 Born           1   3.2764298653777439E-002
 Born           2   9.5595123881574306E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9536685243616123     
 Born           1   3.4236244735080232E-002
 Born           2   1.0539782068554806E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.673553497896151     
 Born           1   2.4902678528919968E-002
 Born           2   5.1553653784220730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.000954922968081     
 Born           1   3.3099999158951537E-002
 Born           2   1.0364540937408853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8636210593134837     
 Born           1   3.1646952543209796E-002
 Born           2   9.3897164301746944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4808027325760973     
 Born           1   3.1646952543217435E-002
 Born           2   9.3897164299933412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7305570663821390     
 Born           1   3.1646952543218226E-002
 Born           2   9.3897164293832823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8669360316334922     
 Born           1   3.3099999158947901E-002
 Born           2   1.0364540937960590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0028002080883791     
 Born           1   3.1646952543218483E-002
 Born           2   9.3897164295858669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7305570663815129     
 Born           1   3.1646952543217116E-002
 Born           2   9.3897164303658568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0024953725387196     
 Born           1   3.3099999158942676E-002
 Born           2   1.0364540937916632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8636210593134890     
 Born           1   3.1646952543216748E-002
 Born           2   9.3897164300595114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7305570663823282     
 Born           1   3.1646952543220593E-002
 Born           2   9.3897164302640990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4808027325757620     
 Born           1   3.1646952543211364E-002
 Born           2   9.3897164302471272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8669360316334842     
 Born           1   3.3099999158945390E-002
 Born           2   1.0364540937543930E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   700.18920564164637     
 Born           1   2.4902678528919968E-002
 Born           2   5.1553653784220730E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.000954922968081     
 Born           1   3.3099999158951537E-002
 Born           2   1.0364540937408853E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8636210593134837     
 Born           1   3.1646952543209796E-002
 Born           2   9.3897164301746944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4808027325760973     
 Born           1   3.1646952543217435E-002
 Born           2   9.3897164299933412E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7305570663821390     
 Born           1   3.1646952543218226E-002
 Born           2   9.3897164293832823E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8669360316334922     
 Born           1   3.3099999158947901E-002
 Born           2   1.0364540937960590E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0028002080883791     
 Born           1   3.1646952543218483E-002
 Born           2   9.3897164295858669E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7305570663815129     
 Born           1   3.1646952543217116E-002
 Born           2   9.3897164303658568E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0024953725387196     
 Born           1   3.3099999158942676E-002
 Born           2   1.0364540937916632E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8636210593134890     
 Born           1   3.1646952543216748E-002
 Born           2   9.3897164300595114E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7305570663823282     
 Born           1   3.1646952543220593E-002
 Born           2   9.3897164302640990E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4808027325757620     
 Born           1   3.1646952543211364E-002
 Born           2   9.3897164302471272E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8669360316334842     
 Born           1   3.3099999158945390E-002
 Born           2   1.0364540937543930E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   58.150787354654952     
 Born           1   2.3777799346615360E-002
 Born           2   4.9771917725014311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.733936862654692     
 Born           1   3.1862935705456820E-002
 Born           2   1.0129562022579890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7662951514473306     
 Born           1   3.0438619924359738E-002
 Born           2   9.1674207524845226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3976663206380304     
 Born           1   3.0438619924359284E-002
 Born           2   9.1674207516771416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5358285164976255     
 Born           1   3.0438619924365980E-002
 Born           2   9.1674207520403778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7695333918243850     
 Born           1   3.1862935705454294E-002
 Born           2   1.0129562022659819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8336626311219026     
 Born           1   3.0438619924356477E-002
 Born           2   9.1674207522145603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5358285164970225     
 Born           1   3.0438619924372721E-002
 Born           2   9.1674207515308638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8333682214347125     
 Born           1   3.1862935705457479E-002
 Born           2   1.0129562022472343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7662951514473448     
 Born           1   3.0438619924364040E-002
 Born           2   9.1674207517112615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5358285164978200     
 Born           1   3.0438619924372884E-002
 Born           2   9.1674207518514380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3976663206376956     
 Born           1   3.0438619924360876E-002
 Born           2   9.1674207520787057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7695333918243841     
 Born           1   3.1862935705460428E-002
 Born           2   1.0129562021714468E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   661.38306676309389     
 Born           1   2.3777799346615360E-002
 Born           2   4.9771917725014311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.733936862654692     
 Born           1   3.1862935705456820E-002
 Born           2   1.0129562022579890E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7662951514473306     
 Born           1   3.0438619924359738E-002
 Born           2   9.1674207524845226E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3976663206380304     
 Born           1   3.0438619924359284E-002
 Born           2   9.1674207516771416E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5358285164976255     
 Born           1   3.0438619924365980E-002
 Born           2   9.1674207520403778E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7695333918243850     
 Born           1   3.1862935705454294E-002
 Born           2   1.0129562022659819E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8336626311219026     
 Born           1   3.0438619924356477E-002
 Born           2   9.1674207522145603E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5358285164970225     
 Born           1   3.0438619924372721E-002
 Born           2   9.1674207515308638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8333682214347125     
 Born           1   3.1862935705457479E-002
 Born           2   1.0129562022472343E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7662951514473448     
 Born           1   3.0438619924364040E-002
 Born           2   9.1674207517112615E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5358285164978200     
 Born           1   3.0438619924372884E-002
 Born           2   9.1674207518514380E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3976663206376956     
 Born           1   3.0438619924360876E-002
 Born           2   9.1674207520787057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7695333918243841     
 Born           1   3.1862935705460428E-002
 Born           2   1.0129562021714468E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   50.027287449348393     
 Born           1   2.2737574742009298E-002
 Born           2   4.8040161131462693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.361970584261506     
 Born           1   3.0676500988202959E-002
 Born           2   9.8790259667984361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712600199035936     
 Born           1   2.9284419533178046E-002
 Born           2   8.9328907306018371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3162633349184838     
 Born           1   2.9284419533170160E-002
 Born           2   8.9328907311821400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3456765868394269     
 Born           1   2.9284419533181238E-002
 Born           2   8.9328907305269512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6744165955622399     
 Born           1   3.0676500988201631E-002
 Born           2   9.8790259660658692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6683348506014406     
 Born           1   2.9284419533173456E-002
 Born           2   8.9328907306983189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3456765868388425     
 Born           1   2.9284419533176308E-002
 Born           2   8.9328907308514651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6680506102704831     
 Born           1   3.0676500988200090E-002
 Born           2   9.8790259663373100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712600199036021     
 Born           1   2.9284419533174143E-002
 Born           2   8.9328907304213581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3456765868396108     
 Born           1   2.9284419533171402E-002
 Born           2   8.9328907309915793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3162633349181472     
 Born           1   2.9284419533170188E-002
 Born           2   8.9328907307958686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6744165955622390     
 Born           1   3.0676500988200458E-002
 Born           2   9.8790259663747990E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   627.75801796914777     
 Born           1   2.2737574742009298E-002
 Born           2   4.8040161131462693E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.361970584261506     
 Born           1   3.0676500988202959E-002
 Born           2   9.8790259667984361E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6712600199035936     
 Born           1   2.9284419533178046E-002
 Born           2   8.9328907306018371E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3162633349184838     
 Born           1   2.9284419533170160E-002
 Born           2   8.9328907311821400E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3456765868394269     
 Born           1   2.9284419533181238E-002
 Born           2   8.9328907305269512E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6744165955622399     
 Born           1   3.0676500988201631E-002
 Born           2   9.8790259660658692E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6683348506014406     
 Born           1   2.9284419533173456E-002
 Born           2   8.9328907306983189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3456765868388425     
 Born           1   2.9284419533176308E-002
 Born           2   8.9328907308514651E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6680506102704831     
 Born           1   3.0676500988200090E-002
 Born           2   9.8790259663373100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6712600199036021     
 Born           1   2.9284419533174143E-002
 Born           2   8.9328907304213581E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3456765868396108     
 Born           1   2.9284419533171402E-002
 Born           2   8.9328907309915793E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3162633349181472     
 Born           1   2.9284419533170188E-002
 Born           2   8.9328907307958686E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6744165955622390     
 Born           1   3.0676500988200458E-002
 Born           2   9.8790259663747990E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   41.155791588191676     
 Born           1   2.1873524072986091E-002
 Born           2   4.6555186885572146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.988049711786484     
 Born           1   2.9665986003876633E-002
 Born           2   9.6521853960393941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5894071491324495     
 Born           1   2.8303884950728449E-002
 Born           2   8.7217315667729100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2460343257478366     
 Born           1   2.8303884950729413E-002
 Born           2   8.7217315665292220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818969573339650     
 Born           1   2.8303884950726017E-002
 Born           2   8.7217315665487526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5924898382774626     
 Born           1   2.9665986003881536E-002
 Born           2   9.6521853957644025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5258496793034109     
 Born           1   2.8303884950728348E-002
 Born           2   8.7217315666059239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818969573333815     
 Born           1   2.8303884950725541E-002
 Born           2   8.7217315666675066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5255741919329786     
 Born           1   2.9665986003877525E-002
 Born           2   9.6521853959300876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5894071491324526     
 Born           1   2.8303884950730100E-002
 Born           2   8.7217315664776790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818969573341391     
 Born           1   2.8303884950727991E-002
 Born           2   8.7217315664882581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2460343257475062     
 Born           1   2.8303884950728216E-002
 Born           2   8.7217315668480994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5924898382774506     
 Born           1   2.9665986003880433E-002
 Born           2   9.6521853957656399E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   601.11311958457964     
 Born           1   2.1873524072986091E-002
 Born           2   4.6555186885572146E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.988049711786484     
 Born           1   2.9665986003876633E-002
 Born           2   9.6521853960393941E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5894071491324495     
 Born           1   2.8303884950728449E-002
 Born           2   8.7217315667729100E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2460343257478366     
 Born           1   2.8303884950729413E-002
 Born           2   8.7217315665292220E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1818969573339650     
 Born           1   2.8303884950726017E-002
 Born           2   8.7217315665487526E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5924898382774626     
 Born           1   2.9665986003881536E-002
 Born           2   9.6521853957644025E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5258496793034109     
 Born           1   2.8303884950728348E-002
 Born           2   8.7217315666059239E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1818969573333815     
 Born           1   2.8303884950725541E-002
 Born           2   8.7217315666675066E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5255741919329786     
 Born           1   2.9665986003877525E-002
 Born           2   9.6521853959300876E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5894071491324526     
 Born           1   2.8303884950730100E-002
 Born           2   8.7217315664776790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1818969573341391     
 Born           1   2.8303884950727991E-002
 Born           2   8.7217315664882581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2460343257475062     
 Born           1   2.8303884950728216E-002
 Born           2   8.7217315668480994E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5924898382774506     
 Born           1   2.9665986003880433E-002
 Born           2   9.6521853957656399E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   32.128324647600692     
 Born           1   2.1245585833175269E-002
 Born           2   4.5453854205823866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.687599791972650     
 Born           1   2.8919190517612318E-002
 Born           2   9.4783106193850402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5284919972333713     
 Born           1   2.7580429019925315E-002
 Born           2   8.5603929040470639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1937158058697808     
 Born           1   2.7580429019922619E-002
 Born           2   8.5603929035069591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0600100334935050     
 Born           1   2.7580429019927088E-002
 Born           2   8.5603929032705055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5315180673552069     
 Born           1   2.8919190517610882E-002
 Born           2   9.4783106193993530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4197705482133332     
 Born           1   2.7580429019920218E-002
 Born           2   8.5603929037409408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0600100334929436     
 Born           1   2.7580429019919556E-002
 Born           2   8.5603929039841070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4195015721615762     
 Born           1   2.8919190517614431E-002
 Born           2   9.4783106187902455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5284919972333824     
 Born           1   2.7580429019922203E-002
 Born           2   8.5603929037728245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0600100334936844     
 Born           1   2.7580429019921714E-002
 Born           2   8.5603929040278044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1937158058694606     
 Born           1   2.7580429019925242E-002
 Born           2   8.5603929034217314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5315180673552016     
 Born           1   2.8919190517609810E-002
 Born           2   9.4783106192034228E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   582.37874614522980     
 Born           1   2.1245585833175269E-002
 Born           2   4.5453854205823866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.687599791972650     
 Born           1   2.8919190517612318E-002
 Born           2   9.4783106193850402E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5284919972333713     
 Born           1   2.7580429019925315E-002
 Born           2   8.5603929040470639E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1937158058697808     
 Born           1   2.7580429019922619E-002
 Born           2   8.5603929035069591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0600100334935050     
 Born           1   2.7580429019927088E-002
 Born           2   8.5603929032705055E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5315180673552069     
 Born           1   2.8919190517610882E-002
 Born           2   9.4783106193993530E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4197705482133332     
 Born           1   2.7580429019920218E-002
 Born           2   8.5603929037409408E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0600100334929436     
 Born           1   2.7580429019919556E-002
 Born           2   8.5603929039841070E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4195015721615762     
 Born           1   2.8919190517614431E-002
 Born           2   9.4783106187902455E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5284919972333824     
 Born           1   2.7580429019922203E-002
 Born           2   8.5603929037728245E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0600100334936844     
 Born           1   2.7580429019921714E-002
 Born           2   8.5603929040278044E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1937158058694606     
 Born           1   2.7580429019925242E-002
 Born           2   8.5603929034217314E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5315180673552016     
 Born           1   2.8919190517609810E-002
 Born           2   9.4783106192034228E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.254689128010185     
 Born           1   2.0887481759724155E-002
 Born           2   4.4818276440441180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.507169179866093     
 Born           1   2.8488995788588236E-002
 Born           2   9.3760802452060878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4932600994864527     
 Born           1   2.7164075721016367E-002
 Born           2   8.4656977512011369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1634382096837608     
 Born           1   2.7164075721020649E-002
 Born           2   8.4656977511326993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9895129505825668     
 Born           1   2.7164075721017384E-002
 Born           2   8.4656977515029327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4962528827631023     
 Born           1   2.8488995788597305E-002
 Born           2   9.3760802450155677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584032531803389     
 Born           1   2.7164075721021131E-002
 Born           2   8.4656977509974478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9895129505820091     
 Born           1   2.7164075721015750E-002
 Born           2   8.4656977505936638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3581380422446969     
 Born           1   2.8488995788598898E-002
 Born           2   9.3760802449392887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4932600994864598     
 Born           1   2.7164075721023011E-002
 Born           2   8.4656977512853821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9895129505827391     
 Born           1   2.7164075721015406E-002
 Born           2   8.4656977510629987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1634382096834459     
 Born           1   2.7164075721017991E-002
 Born           2   8.4656977513514724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4962528827631041     
 Born           1   2.8488995788590717E-002
 Born           2   9.3760802450753303E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   571.91297560037162     
 Born           1   2.0887481759724155E-002
 Born           2   4.4818276440441180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.507169179866093     
 Born           1   2.8488995788588236E-002
 Born           2   9.3760802452060878E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4932600994864527     
 Born           1   2.7164075721016367E-002
 Born           2   8.4656977512011369E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1634382096837608     
 Born           1   2.7164075721020649E-002
 Born           2   8.4656977511326993E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9895129505825668     
 Born           1   2.7164075721017384E-002
 Born           2   8.4656977515029327E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4962528827631023     
 Born           1   2.8488995788597305E-002
 Born           2   9.3760802450155677E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3584032531803389     
 Born           1   2.7164075721021131E-002
 Born           2   8.4656977509974478E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9895129505820091     
 Born           1   2.7164075721015750E-002
 Born           2   8.4656977505936638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3581380422446969     
 Born           1   2.8488995788598898E-002
 Born           2   9.3760802449392887E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4932600994864598     
 Born           1   2.7164075721023011E-002
 Born           2   8.4656977512853821E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9895129505827391     
 Born           1   2.7164075721015406E-002
 Born           2   8.4656977510629987E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1634382096834459     
 Born           1   2.7164075721017991E-002
 Born           2   8.4656977513514724E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4962528827631041     
 Born           1   2.8488995788590717E-002
 Born           2   9.3760802450753303E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.439955550434775     
 Born           1   1.9507770245227592E-002
 Born           2   4.2323707839288656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.761963469243444     
 Born           1   2.6804682206335275E-002
 Born           2   8.9634230381883183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3544637068453937     
 Born           1   2.5536366570308205E-002
 Born           2   8.0844176339867215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0440528417113173     
 Born           1   2.5536366570311195E-002
 Born           2   8.0844176336088662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7117857925586817     
 Born           1   2.5536366570307729E-002
 Born           2   8.0844176335550871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573221195479555     
 Born           1   2.6804682206336538E-002
 Born           2   8.9634230381487422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1165647958095910     
 Born           1   2.5536366570305100E-002
 Born           2   8.0844176340837861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7117857925581470     
 Born           1   2.5536366570309787E-002
 Born           2   8.0844176335016237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1163144123152176     
 Born           1   2.6804682206335185E-002
 Born           2   8.9634230381375844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3544637068453986     
 Born           1   2.5536366570303622E-002
 Born           2   8.0844176339363441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7117857925588469     
 Born           1   2.5536366570314478E-002
 Born           2   8.0844176336165830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0440528417110051     
 Born           1   2.5536366570309017E-002
 Born           2   8.0844176334465381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3573221195479563     
 Born           1   2.6804682206336458E-002
 Born           2   8.9634230380721976E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   532.96246654302286     
 Born           1   1.9507770245227592E-002
 Born           2   4.2323707839288656E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.761963469243444     
 Born           1   2.6804682206335275E-002
 Born           2   8.9634230381883183E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3544637068453937     
 Born           1   2.5536366570308205E-002
 Born           2   8.0844176339867215E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0440528417113173     
 Born           1   2.5536366570311195E-002
 Born           2   8.0844176336088662E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7117857925586817     
 Born           1   2.5536366570307729E-002
 Born           2   8.0844176335550871E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3573221195479555     
 Born           1   2.6804682206336538E-002
 Born           2   8.9634230381487422E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1165647958095910     
 Born           1   2.5536366570305100E-002
 Born           2   8.0844176340837861E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7117857925581470     
 Born           1   2.5536366570309787E-002
 Born           2   8.0844176335016237E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1163144123152176     
 Born           1   2.6804682206335185E-002
 Born           2   8.9634230381375844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3544637068453986     
 Born           1   2.5536366570303622E-002
 Born           2   8.0844176339363441E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7117857925588469     
 Born           1   2.5536366570314478E-002
 Born           2   8.0844176336165830E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0440528417110051     
 Born           1   2.5536366570309017E-002
 Born           2   8.0844176334465381E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3573221195479563     
 Born           1   2.6804682206336458E-002
 Born           2   8.9634230380721976E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.89946739730530     
 Born           1   1.5081322760284102E-002
 Born           2   3.3899686028748168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0532669002395281     
 Born           1   2.1151728571221658E-002
 Born           2   7.4708305986855771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8809589580766255     
 Born           1   2.0095470567403635E-002
 Born           2   6.7132327702807416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6358400303373941     
 Born           1   2.0095470567404742E-002
 Born           2   6.7132327705106995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7642895075346776     
 Born           1   2.0095470567403184E-002
 Born           2   6.7132327707567009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8833305905754789     
 Born           1   2.1151728571220486E-002
 Born           2   7.4708305985598516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2908224763972540     
 Born           1   2.0095470567403687E-002
 Born           2   6.7132327706404622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7642895075342486     
 Born           1   2.0095470567403476E-002
 Born           2   6.7132327707079389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2906226296958190     
 Born           1   2.1151728571223050E-002
 Born           2   7.4708305985644581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8809589580766313     
 Born           1   2.0095470567404811E-002
 Born           2   6.7132327704993831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7642895075348308     
 Born           1   2.0095470567398705E-002
 Born           2   6.7132327707445904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6358400303371310     
 Born           1   2.0095470567405814E-002
 Born           2   6.7132327704416195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8833305905754709     
 Born           1   2.1151728571220701E-002
 Born           2   7.4708305984952955E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.57457830251502     
 Born           1   1.5081322760284102E-002
 Born           2   3.3899686028748168E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0532669002395281     
 Born           1   2.1151728571221658E-002
 Born           2   7.4708305986855771E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8809589580766255     
 Born           1   2.0095470567403635E-002
 Born           2   6.7132327702807416E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6358400303373941     
 Born           1   2.0095470567404742E-002
 Born           2   6.7132327705106995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7642895075346776     
 Born           1   2.0095470567403184E-002
 Born           2   6.7132327707567009E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8833305905754789     
 Born           1   2.1151728571220486E-002
 Born           2   7.4708305985598516E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2908224763972540     
 Born           1   2.0095470567403687E-002
 Born           2   6.7132327706404622E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7642895075342486     
 Born           1   2.0095470567403476E-002
 Born           2   6.7132327707079389E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2906226296958190     
 Born           1   2.1151728571223050E-002
 Born           2   7.4708305985644581E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8809589580766313     
 Born           1   2.0095470567404811E-002
 Born           2   6.7132327704993831E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7642895075348308     
 Born           1   2.0095470567398705E-002
 Born           2   6.7132327707445904E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6358400303371310     
 Born           1   2.0095470567405814E-002
 Born           2   6.7132327704416195E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8833305905754709     
 Born           1   2.1151728571220701E-002
 Born           2   7.4708305984952955E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.605203163507952     
 Born           1   1.1355662683733711E-002
 Born           2   2.6301775263319193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6465380000772898     
 Born           1   1.6113290148557710E-002
 Born           2   6.0315400919923326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4503950216759658     
 Born           1   1.5271816019850009E-002
 Born           2   5.3979614020901913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2636913114648298     
 Born           1   1.5271816019849057E-002
 Born           2   5.3979614020778036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9026894451483209     
 Born           1   1.5271816019847170E-002
 Born           2   5.3979614020620847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4522944729626894     
 Born           1   1.6113290148559861E-002
 Born           2   6.0315400916403823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5392387792529338     
 Born           1   1.5271816019847504E-002
 Born           2   5.3979614026578626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9026894451479883     
 Born           1   1.5271816019850545E-002
 Born           2   5.3979614018944724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5390848325745674     
 Born           1   1.6113290148559584E-002
 Born           2   6.0315400918464518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4503950216759689     
 Born           1   1.5271816019849753E-002
 Born           2   5.3979614022211473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9026894451484520     
 Born           1   1.5271816019848609E-002
 Born           2   5.3979614019698428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2636913114646071     
 Born           1   1.5271816019850084E-002
 Born           2   5.3979614017966611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4522944729626814     
 Born           1   1.6113290148555864E-002
 Born           2   6.0315400920953420E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   344.92370394699367     
 Born           1   1.1355662683733711E-002
 Born           2   2.6301775263319193E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6465380000772898     
 Born           1   1.6113290148557710E-002
 Born           2   6.0315400919923326E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4503950216759658     
 Born           1   1.5271816019850009E-002
 Born           2   5.3979614020901913E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2636913114648298     
 Born           1   1.5271816019849057E-002
 Born           2   5.3979614020778036E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9026894451483209     
 Born           1   1.5271816019847170E-002
 Born           2   5.3979614020620847E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4522944729626894     
 Born           1   1.6113290148559861E-002
 Born           2   6.0315400916403823E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5392387792529338     
 Born           1   1.5271816019847504E-002
 Born           2   5.3979614026578626E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9026894451479883     
 Born           1   1.5271816019850545E-002
 Born           2   5.3979614018944724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5390848325745674     
 Born           1   1.6113290148559584E-002
 Born           2   6.0315400918464518E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4503950216759689     
 Born           1   1.5271816019849753E-002
 Born           2   5.3979614022211473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9026894451484520     
 Born           1   1.5271816019848609E-002
 Born           2   5.3979614019698428E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2636913114646071     
 Born           1   1.5271816019850084E-002
 Born           2   5.3979614017966611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4522944729626814     
 Born           1   1.6113290148555864E-002
 Born           2   6.0315400920953420E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.567847145154293     
 Born           1   1.0589970202678328E-002
 Born           2   2.5351046299120101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8243443647352260     
 Born           1   1.5310696773027115E-002
 Born           2   5.9352782903536505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3929843997090867     
 Born           1   1.4472542488977662E-002
 Born           2   5.3027370114831909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2151767204891308     
 Born           1   1.4472542488975143E-002
 Born           2   5.3027370118202998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7878425117648606     
 Born           1   1.4472542488975186E-002
 Born           2   5.3027370118821990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3948581610947033     
 Born           1   1.5310696773025991E-002
 Born           2   5.9352782901397185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4397981506191204     
 Born           1   1.4472542488976885E-002
 Born           2   5.3027370115956884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7878425117645409     
 Born           1   1.4472542488977671E-002
 Born           2   5.3027370120942892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4396504454047077     
 Born           1   1.5310696773027066E-002
 Born           2   5.9352782899557511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3929843997090863     
 Born           1   1.4472542488975469E-002
 Born           2   5.3027370117995916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7878425117649921     
 Born           1   1.4472542488976912E-002
 Born           2   5.3027370118387360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2151767204889006     
 Born           1   1.4472542488975747E-002
 Born           2   5.3027370115910243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3948581610947017     
 Born           1   1.5310696773031041E-002
 Born           2   5.9352782898259314E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   320.87233833685639     
 Born           1   1.0589970202678328E-002
 Born           2   2.5351046299120101E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8243443647352260     
 Born           1   1.5310696773027115E-002
 Born           2   5.9352782903536505E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3929843997090867     
 Born           1   1.4472542488977662E-002
 Born           2   5.3027370114831909E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2151767204891308     
 Born           1   1.4472542488975143E-002
 Born           2   5.3027370118202998E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7878425117648606     
 Born           1   1.4472542488975186E-002
 Born           2   5.3027370118821990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3948581610947033     
 Born           1   1.5310696773025991E-002
 Born           2   5.9352782901397185E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4397981506191204     
 Born           1   1.4472542488976885E-002
 Born           2   5.3027370115956884E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7878425117645409     
 Born           1   1.4472542488977671E-002
 Born           2   5.3027370120942892E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4396504454047077     
 Born           1   1.5310696773027066E-002
 Born           2   5.9352782899557511E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3929843997090863     
 Born           1   1.4472542488975469E-002
 Born           2   5.3027370117995916E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7878425117649921     
 Born           1   1.4472542488976912E-002
 Born           2   5.3027370118387360E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2151767204889006     
 Born           1   1.4472542488975747E-002
 Born           2   5.3027370115910243E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3948581610947017     
 Born           1   1.5310696773031041E-002
 Born           2   5.9352782898259314E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.439652889401316     
 Born           1   1.0477451743557098E-002
 Born           2   2.6607469103841087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2886726121352634     
 Born           1   1.5756591565784930E-002
 Born           2   6.3706738397494221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4574777997878503     
 Born           1   1.4824483423501730E-002
 Born           2   5.6840399982240693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2735125447332278     
 Born           1   1.4824483423504826E-002
 Born           2   5.6840399979160650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9169868626406701     
 Born           1   1.4824483423504455E-002
 Born           2   5.6840399980502066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4595091051117259     
 Born           1   1.5756591565784947E-002
 Born           2   6.3706738398045171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5542033085280442     
 Born           1   1.4824483423505999E-002
 Born           2   5.6840399979231388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9169868626403246     
 Born           1   1.4824483423503877E-002
 Born           2   5.6840399981739032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5540490014106396     
 Born           1   1.5756591565785731E-002
 Born           2   6.3706738395346823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4574777997878496     
 Born           1   1.4824483423502855E-002
 Born           2   5.6840399981137625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9169868626408175     
 Born           1   1.4824483423500692E-002
 Born           2   5.6840399984302730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2735125447329738     
 Born           1   1.4824483423501178E-002
 Born           2   5.6840399980485356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4595091051117317     
 Born           1   1.5756591565782355E-002
 Born           2   6.3706738400095737E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.64294664572560     
 Born           1   1.0477451743557098E-002
 Born           2   2.6607469103841087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2886726121352634     
 Born           1   1.5756591565784930E-002
 Born           2   6.3706738397494221E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4574777997878503     
 Born           1   1.4824483423501730E-002
 Born           2   5.6840399982240693E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2735125447332278     
 Born           1   1.4824483423504826E-002
 Born           2   5.6840399979160650E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9169868626406701     
 Born           1   1.4824483423504455E-002
 Born           2   5.6840399980502066E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4595091051117259     
 Born           1   1.5756591565784947E-002
 Born           2   6.3706738398045171E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5542033085280442     
 Born           1   1.4824483423505999E-002
 Born           2   5.6840399979231388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9169868626403246     
 Born           1   1.4824483423503877E-002
 Born           2   5.6840399981739032E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5540490014106396     
 Born           1   1.5756591565785731E-002
 Born           2   6.3706738395346823E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4574777997878496     
 Born           1   1.4824483423502855E-002
 Born           2   5.6840399981137625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9169868626408175     
 Born           1   1.4824483423500692E-002
 Born           2   5.6840399984302730E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2735125447329738     
 Born           1   1.4824483423501178E-002
 Born           2   5.6840399980485356E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4595091051117317     
 Born           1   1.5756591565782355E-002
 Born           2   6.3706738400095737E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.710810296390889     
 Born           1   1.0353746109860340E-002
 Born           2   2.7975510988995914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.002577326386094     
 Born           1   1.6262569663529597E-002
 Born           2   6.8401642448027392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290156508704400     
 Born           1   1.5227099122150782E-002
 Born           2   6.0957775583607319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3380914294688340     
 Born           1   1.5227099122150903E-002
 Born           2   6.0957775584565720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0602330669562474     
 Born           1   1.5227099122151087E-002
 Born           2   6.0957775584000553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5312174497102355     
 Born           1   1.6262569663530443E-002
 Born           2   6.8401642449973779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6810160109125030     
 Born           1   1.5227099122148912E-002
 Born           2   6.0957775583772633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0602330669558744     
 Born           1   1.5227099122149215E-002
 Born           2   6.0957775582542335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6808543663985280     
 Born           1   1.6262569663529337E-002
 Born           2   6.8401642447862688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290156508704407     
 Born           1   1.5227099122154034E-002
 Born           2   6.0957775582313751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0602330669564011     
 Born           1   1.5227099122150180E-002
 Born           2   6.0957775584168835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3380914294685453     
 Born           1   1.5227099122152222E-002
 Born           2   6.0957775582559601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5312174497102353     
 Born           1   1.6262569663529559E-002
 Born           2   6.8401642450032814E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.55139329229542     
 Born           1   1.0353746109860340E-002
 Born           2   2.7975510988995914E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.002577326386094     
 Born           1   1.6262569663529597E-002
 Born           2   6.8401642448027392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5290156508704400     
 Born           1   1.5227099122150782E-002
 Born           2   6.0957775583607319E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3380914294688340     
 Born           1   1.5227099122150903E-002
 Born           2   6.0957775584565720E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0602330669562474     
 Born           1   1.5227099122151087E-002
 Born           2   6.0957775584000553E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5312174497102355     
 Born           1   1.6262569663530443E-002
 Born           2   6.8401642449973779E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6810160109125030     
 Born           1   1.5227099122148912E-002
 Born           2   6.0957775583772633E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0602330669558744     
 Born           1   1.5227099122149215E-002
 Born           2   6.0957775582542335E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6808543663985280     
 Born           1   1.6262569663529337E-002
 Born           2   6.8401642447862688E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5290156508704407     
 Born           1   1.5227099122154034E-002
 Born           2   6.0957775582313751E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0602330669564011     
 Born           1   1.5227099122150180E-002
 Born           2   6.0957775584168835E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3380914294685453     
 Born           1   1.5227099122152222E-002
 Born           2   6.0957775582559601E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5312174497102353     
 Born           1   1.6262569663529559E-002
 Born           2   6.8401642450032814E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   51.708951082344718     
 Born           1   1.0224724868595140E-002
 Born           2   2.9386508295605814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.910596907187276     
 Born           1   1.6806425771555517E-002
 Born           2   7.3216329831123119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6042566034312877     
 Born           1   1.5663283421071997E-002
 Born           2   6.5185285805449572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4058877603510345     
 Born           1   1.5663283421067500E-002
 Born           2   6.5185285802306606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2108901347526948     
 Born           1   1.5663283421068777E-002
 Born           2   6.5185285804076999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6066335550472064     
 Born           1   1.6806425771552492E-002
 Born           2   7.3216329831940702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8143066736438733     
 Born           1   1.5663283421071598E-002
 Born           2   6.5185285804680927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2108901347522982     
 Born           1   1.5663283421070942E-002
 Born           2   6.5185285802462812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8141372977098889     
 Born           1   1.6806425771553505E-002
 Born           2   7.3216329835184757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6042566034312924     
 Born           1   1.5663283421068305E-002
 Born           2   6.5185285807053216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2108901347528915     
 Born           1   1.5663283421071081E-002
 Born           2   6.5185285804852868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4058877603507263     
 Born           1   1.5663283421070370E-002
 Born           2   6.5185285804918950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6066335550472073     
 Born           1   1.6806425771556381E-002
 Born           2   7.3216329835713008E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   255.84175825141244     
 Born           1   1.0224724868595140E-002
 Born           2   2.9386508295605814E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.910596907187276     
 Born           1   1.6806425771555517E-002
 Born           2   7.3216329831123119E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6042566034312877     
 Born           1   1.5663283421071997E-002
 Born           2   6.5185285805449572E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4058877603510345     
 Born           1   1.5663283421067500E-002
 Born           2   6.5185285802306606E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2108901347526948     
 Born           1   1.5663283421068777E-002
 Born           2   6.5185285804076999E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6066335550472064     
 Born           1   1.6806425771552492E-002
 Born           2   7.3216329831940702E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8143066736438733     
 Born           1   1.5663283421071598E-002
 Born           2   6.5185285804680927E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2108901347522982     
 Born           1   1.5663283421070942E-002
 Born           2   6.5185285802462812E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8141372977098889     
 Born           1   1.6806425771553505E-002
 Born           2   7.3216329835184757E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6042566034312924     
 Born           1   1.5663283421068305E-002
 Born           2   6.5185285807053216E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2108901347528915     
 Born           1   1.5663283421071081E-002
 Born           2   6.5185285804852868E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4058877603507263     
 Born           1   1.5663283421070370E-002
 Born           2   6.5185285804918950E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6066335550472073     
 Born           1   1.6806425771556381E-002
 Born           2   7.3216329835713008E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.099024870534656     
 Born           1   1.0102423593971607E-002
 Born           2   3.0716655876902182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.859793984483693     
 Born           1   1.7340090510527519E-002
 Born           2   7.7747428840569256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6766210529073733     
 Born           1   1.6094537743181578E-002
 Born           2   6.9167745196846691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4709847338297390     
 Born           1   1.6094537743177879E-002
 Born           2   6.9167745204977326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3557839135825867     
 Born           1   1.6094537743172967E-002
 Born           2   6.9167745206493420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6791628744247771     
 Born           1   1.7340090510525395E-002
 Born           2   7.7747428836033700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9424274199876006     
 Born           1   1.6094537743179694E-002
 Born           2   6.9167745199179677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3557839135821643     
 Born           1   1.6094537743167981E-002
 Born           2   6.9167745215251091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9422505960234431     
 Born           1   1.7340090510532355E-002
 Born           2   7.7747428834150861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6766210529073675     
 Born           1   1.6094537743177331E-002
 Born           2   6.9167745194800273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3557839135827523     
 Born           1   1.6094537743177408E-002
 Born           2   6.9167745202889397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4709847338293955     
 Born           1   1.6094537743167339E-002
 Born           2   6.9167745211374702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6791628744247757     
 Born           1   1.7340090510523737E-002
 Born           2   7.7747428836715947E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.49399918625249     
 Born           1   1.0102423593971607E-002
 Born           2   3.0716655876902182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.859793984483693     
 Born           1   1.7340090510527519E-002
 Born           2   7.7747428840569256E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6766210529073733     
 Born           1   1.6094537743181578E-002
 Born           2   6.9167745196846691E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4709847338297390     
 Born           1   1.6094537743177879E-002
 Born           2   6.9167745204977326E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3557839135825867     
 Born           1   1.6094537743172967E-002
 Born           2   6.9167745206493420E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6791628744247771     
 Born           1   1.7340090510525395E-002
 Born           2   7.7747428836033700E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9424274199876006     
 Born           1   1.6094537743179694E-002
 Born           2   6.9167745199179677E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3557839135821643     
 Born           1   1.6094537743167981E-002
 Born           2   6.9167745215251091E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9422505960234431     
 Born           1   1.7340090510532355E-002
 Born           2   7.7747428834150861E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6766210529073675     
 Born           1   1.6094537743177331E-002
 Born           2   6.9167745194800273E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3557839135827523     
 Born           1   1.6094537743177408E-002
 Born           2   6.9167745202889397E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4709847338293955     
 Born           1   1.6094537743167339E-002
 Born           2   6.9167745211374702E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6791628744247757     
 Born           1   1.7340090510523737E-002
 Born           2   7.7747428836715947E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.175364661476706     
 Born           1   1.0005298007557364E-002
 Born           2   3.1787939020989579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.575738131250583     
 Born           1   1.7786648813438700E-002
 Born           2   8.1403763039926172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7360823528083127     
 Born           1   1.6458040090093235E-002
 Born           2   7.2383865182844300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5243978201342625     
 Born           1   1.6458040090097954E-002
 Born           2   7.2383865186067254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4748394223924524     
 Born           1   1.6458040090094071E-002
 Born           2   7.2383865184171987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7387570750122590     
 Born           1   1.7786648813440827E-002
 Born           2   8.1403763037489889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0476502793034221     
 Born           1   1.6458040090097478E-002
 Born           2   7.2383865185864156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4748394223920100     
 Born           1   1.6458040090096909E-002
 Born           2   7.2383865186175254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0474673269939907     
 Born           1   1.7786648813439842E-002
 Born           2   8.1403763036697554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7360823528083167     
 Born           1   1.6458040090095650E-002
 Born           2   7.2383865182297090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4748394223926615     
 Born           1   1.6458040090087112E-002
 Born           2   7.2383865185204297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5243978201339110     
 Born           1   1.6458040090093943E-002
 Born           2   7.2383865177277532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7387570750122625     
 Born           1   1.7786648813433347E-002
 Born           2   8.1403763044235144E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   263.47395645457601     
 Born           1   1.0005298007557364E-002
 Born           2   3.1787939020989579E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.575738131250583     
 Born           1   1.7786648813438700E-002
 Born           2   8.1403763039926172E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7360823528083127     
 Born           1   1.6458040090093235E-002
 Born           2   7.2383865182844300E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5243978201342625     
 Born           1   1.6458040090097954E-002
 Born           2   7.2383865186067254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4748394223924524     
 Born           1   1.6458040090094071E-002
 Born           2   7.2383865184171987E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7387570750122590     
 Born           1   1.7786648813440827E-002
 Born           2   8.1403763037489889E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0476502793034221     
 Born           1   1.6458040090097478E-002
 Born           2   7.2383865185864156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4748394223920100     
 Born           1   1.6458040090096909E-002
 Born           2   7.2383865186175254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0474673269939907     
 Born           1   1.7786648813439842E-002
 Born           2   8.1403763036697554E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7360823528083167     
 Born           1   1.6458040090095650E-002
 Born           2   7.2383865182297090E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4748394223926615     
 Born           1   1.6458040090087112E-002
 Born           2   7.2383865185204297E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5243978201339110     
 Born           1   1.6458040090093943E-002
 Born           2   7.2383865177277532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7387570750122625     
 Born           1   1.7786648813433347E-002
 Born           2   8.1403763044235144E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   68.884941791467455     
 Born           1   9.9536399258618822E-003
 Born           2   3.2404103908239269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.706390071876914     
 Born           1   1.8054668715053280E-002
 Born           2   8.3520306496653727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7710918362389019     
 Born           1   1.6678111160627618E-002
 Born           2   7.4246744154890399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5558015989700846     
 Born           1   1.6678111160632336E-002
 Born           2   7.4246744151556843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5449351257786046     
 Born           1   1.6678111160626206E-002
 Born           2   7.4246744153773806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7738432901731507     
 Born           1   1.8054668715050144E-002
 Born           2   8.3520306490732696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1095721529742111     
 Born           1   1.6678111160627365E-002
 Born           2   7.4246744157450444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5449351257781352     
 Born           1   1.6678111160628003E-002
 Born           2   7.4246744146548466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1093855884649257     
 Born           1   1.8054668715051039E-002
 Born           2   8.3520306493589988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7710918362389096     
 Born           1   1.6678111160625307E-002
 Born           2   7.4246744157157330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5449351257788391     
 Born           1   1.6678111160621650E-002
 Born           2   7.4246744157198082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5558015989697418     
 Born           1   1.6678111160622993E-002
 Born           2   7.4246744154562617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7738432901731351     
 Born           1   1.8054668715047979E-002
 Born           2   8.3520306501274000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   267.93149279966838     
 Born           1   9.9536399258618822E-003
 Born           2   3.2404103908239269E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.706390071876914     
 Born           1   1.8054668715053280E-002
 Born           2   8.3520306496653727E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7710918362389019     
 Born           1   1.6678111160627618E-002
 Born           2   7.4246744154890399E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5558015989700846     
 Born           1   1.6678111160632336E-002
 Born           2   7.4246744151556843E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5449351257786046     
 Born           1   1.6678111160626206E-002
 Born           2   7.4246744153773806E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7738432901731507     
 Born           1   1.8054668715050144E-002
 Born           2   8.3520306490732696E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1095721529742111     
 Born           1   1.6678111160627365E-002
 Born           2   7.4246744157450444E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5449351257781352     
 Born           1   1.6678111160628003E-002
 Born           2   7.4246744146548466E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1093855884649257     
 Born           1   1.8054668715051039E-002
 Born           2   8.3520306493589988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7710918362389096     
 Born           1   1.6678111160625307E-002
 Born           2   7.4246744157157330E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5449351257788391     
 Born           1   1.6678111160621650E-002
 Born           2   7.4246744157198082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5558015989697418     
 Born           1   1.6678111160622993E-002
 Born           2   7.4246744154562617E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7738432901731351     
 Born           1   1.8054668715047979E-002
 Born           2   8.3520306501274000E-005
 end RHOVAL
10.11.2023 12:12:15:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71502988
          p =  0.73433782
          d =  9.56179888
          ns   9.56179888
          -------------------
          TOT 11.00635353
   ==========================
      2   s =  0.70959979
          p =  0.69473898
          d =  9.54802875
          ns   9.54802875
          -------------------
          TOT 10.94760720
   ==========================
      3   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
      4   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
      5   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
      6   s =  0.70959979
          p =  0.69473898
          d =  9.54802875
          ns   9.54802875
          -------------------
          TOT 10.94760720
   ==========================
      7   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
      8   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
      9   s =  0.70959979
          p =  0.69473898
          d =  9.54802875
          ns   9.54802875
          -------------------
          TOT 10.94760720
   ==========================
     10   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
     11   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
     12   s =  0.70962106
          p =  0.69474257
          d =  9.54803015
          ns   9.54803015
          -------------------
          TOT 10.94763187
   ==========================
     13   s =  0.70959979
          p =  0.69473898
          d =  9.54802875
          ns   9.54802875
          -------------------
          TOT 10.94760720

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

10.11.2023 12:12:15:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:15:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006354
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =     0.006354

  Atom    2 charge in wigner seitz cell =   28.947607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052393

  Atom    3 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom    4 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom    5 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom    6 charge in wigner seitz cell =   28.947607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052393

  Atom    7 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom    8 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom    9 charge in wigner seitz cell =   28.947607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052393

  Atom   10 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom   11 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom   12 charge in wigner seitz cell =   28.947632
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052368

  Atom   13 charge in wigner seitz cell =   28.947607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.052393

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:15:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:15:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:15:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:16:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.5474D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.1307D-02
      rms-error for atom  2 :v+ + v- =  2.3337D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.0753D-02
      rms-error for atom  3 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.0756D-02
      rms-error for atom  4 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.0756D-02
      rms-error for atom  5 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.0756D-02
      rms-error for atom  6 :v+ + v- =  2.3337D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.0753D-02
      rms-error for atom  7 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.0756D-02
      rms-error for atom  8 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.0756D-02
      rms-error for atom  9 :v+ + v- =  2.3337D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.0753D-02
      rms-error for atom 10 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.0756D-02
      rms-error for atom 11 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.0756D-02
      rms-error for atom 12 :v+ + v- =  2.3340D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.0756D-02
      rms-error for atom 13 :v+ + v- =  2.3337D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.0753D-02
      ITERATION  10 average rms-error : v+ + v- =  6.5185D-02
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.2535215875601039E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.9966759604602563E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.3452949839843173E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1326208343374895E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.4054497162451918E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.1469985805641190E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.7282334829722195E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.0171725544525601E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.9325227118054673E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.6251834070737222E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   5.6923019778450073E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.2562145693469958E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.0414384021590234E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.8340049411713983E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.1284889921698381E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7150879509261752E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.0084228443584983E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2692597224232988E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.9336662872947647E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   6.8983289439724918E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.9041224801755407E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.7212644846648126E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.1140864376712241E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.2725204183681033E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.0279336574724110E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.0730645452087480E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.2952350293988313E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.7873627207540011E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   4.0168224942528646E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.4265750558180362E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   4.0168224942519311E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1968941297114157E-016
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.5612836387281669E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.3258035233497867E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.2651948905246298E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   8.8826355614904161E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.7440575964168964E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.5887292563324074E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5395492515990472E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.3662050176044879E-018
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.1930532529513113E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.9079983768335167E-018
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.0236194695006173E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.1943816428491661E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.2051614255963875E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.8570697841017819E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.4411840224328016E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   4.1334557038651658E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.4092687826123817E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.4045599896718406E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.9458512070273664E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.9700753029041649E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.6161179860872132E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.8460642299178126E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.4504772688262264E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4751131106636368E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.1805885157139054E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.3346618985181984E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.3624690121861395E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.0236194694996919E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2579062683061524E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.1943816428502904E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.4045599896711348E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.4862055542036827E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   4.1334557038640219E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.6815005906304686E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.4092687826162729E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.4173813519426406E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.5663785576444798E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.1805885157114690E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.7128719013261669E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.4504772694279152E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.0353990614619719E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4751131106640030E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3161633306904171E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   9.9513164267362874E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2537137507840659E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   7.2573965213695630E-018
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.0236194695001207E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.1943816428491672E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.1460504836782268E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.4917293762777041E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.6477325688932703E-018
 cutting pot. ispin           1 iatom           5 ilm          14 rms   4.1334557038646042E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.4092687826124598E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.4045599896714243E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0973191259137201E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.0300424759072715E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.4776574315474738E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.5828918768229114E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.4504772688262365E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4751131106636428E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.1805885157138779E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.9740130874725912E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.2700535762844792E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.0279336574726398E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.1271807213195413E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.3639019015106620E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.5418177333061412E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   4.0168224942528814E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.5131014888172109E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   4.0168224942519626E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.1435212105810092E-016
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.5524526957349255E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.2651363445806637E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.2651948905246361E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   8.8940564551271203E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.5302244395497173E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.8476801091822962E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.0065302732205840E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.0719332386939128E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.1850363327383613E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.0236194695009463E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.6182448264349554E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.1943816428506970E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.4045599896718135E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.7625375577856239E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   4.1334557038646182E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.2688015668594548E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.4092687826163233E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.3011075800917800E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.1768760323764380E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.1805885157115002E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.1403142957742289E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.4504772694278658E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.9805431450837367E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4751131106640930E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.6885660662275016E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2582255318048539E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.8970878663700126E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.0236194694996870E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.6433967347272686E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.1943816428498318E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.4045599896712270E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.4611512913112167E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   4.1334557038642653E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.5403568521294435E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.4092687826160582E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.4459253041093279E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.6929161018488195E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.1805885157114423E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.0856255084218409E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.4504772694276726E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.8907545382396591E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4751131106638786E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.5651948255289259E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   9.0595517932636673E-018
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.3952747321193248E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.0279336574730995E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.4674436294832174E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.2283767126278288E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.4792961402194028E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   4.0168224942533455E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.1283040221733110E-018
 cutting pot. ispin           1 iatom           9 ilm          14 rms   4.0168224942517441E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.1278971592382373E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.5547149766860034E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.4276114938246531E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.2651948905246417E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.3707938984095767E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.7120679500985088E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.6906467122604285E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1869953987904964E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.1208468649921551E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.4626805536104236E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1200326936341565E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.0236194694997271E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.1943816428505832E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.1458619412061570E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.5484496513848737E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.9622192034422004E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   4.1334557038649262E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.4092687826127335E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.4045599896716596E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.8051883210437748E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1556063687077294E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.6678626016442225E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.7767638481133797E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.4504772688263016E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4751131106639594E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.1805885157139169E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.6476992204866125E-018
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.5441047892389529E-018
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.0236194695014174E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.8520173352313640E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.1943816428501582E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.4045599896719187E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.4627993905024297E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   4.1334557038647549E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.3305169731064437E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.4092687826160685E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.5161416790193718E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   9.8611906436457899E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.1805885157114938E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.7257963846310995E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.4504772694277201E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.7252940835086886E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4751131106639521E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1663302737153291E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2485953718165553E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   7.1862677904771146E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1199804735868006E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.0236194694993509E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.1943816428496573E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.4802298868116633E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.5593156260186284E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.9295834299340592E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   4.1334557038645939E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.4092687826127238E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.4045599896713029E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.2039036635152524E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2039049696286582E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.3696298224382268E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.7229108071613375E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.4504772688264093E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4751131106637379E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.1805885157138865E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1269945145876832E-017
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.4741678364047321E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.0279336574730724E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.7816710162824876E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.9479201201276779E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.4328992571555998E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   4.0168224942532701E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.6024478448996886E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   4.0168224942520059E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1172308793955127E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.5509859337992202E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   7.9807971038412336E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.2651948905246553E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.6639944596141422E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.5207092393204293E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.7672005830094854E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   9.6769919838099991E-018
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.36584465 p =  -429.84452743

       valence  contribution :  s =    -0.28747900 p =    -0.20080301
                                d =    -1.88595776
                                ns      0.00166822
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.58294364
                                   band energy per atom :   -2.3725715621

     coulomb  contribution :   0   1425.59221262  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00010491
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.59231752

     ex.-cor. contribution :   0   -130.21966792  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00239393
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.21727399

     eff. pot. contribution     :  -2703.25415314
     total double counting contribution                 :  -1407.87910961

   Total contribution of atom  1 = -3309.46205325
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124457 p =  -429.76963895

       valence  contribution :  s =    -0.27402129 p =    -0.18625831
                                d =    -1.80706371
                                ns      0.00165778
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36656906
                                   band energy per atom :   -2.2656855369

     coulomb  contribution :   0   1424.41553563  1     -0.00014346
                               2      0.00000260  3     -0.00000005
                               4      0.00007993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41547464

     ex.-cor. contribution :   0   -130.16803656  1     -0.00005160
                               2     -0.00000417  3     -0.00000030
                               4      0.00233444
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16575818

     eff. pot. contribution     :  -2702.29900827
     total double counting contribution                 :  -1408.04929181

   Total contribution of atom  2 = -3309.41586087
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom  3 = -3309.41588940
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom  4 = -3309.41588940
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom  5 = -3309.41588940
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124457 p =  -429.76963895

       valence  contribution :  s =    -0.27402129 p =    -0.18625831
                                d =    -1.80706371
                                ns      0.00165778
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36656906
                                   band energy per atom :   -2.2656855369

     coulomb  contribution :   0   1424.41553563  1     -0.00014346
                               2      0.00000260  3     -0.00000005
                               4      0.00007993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41547464

     ex.-cor. contribution :   0   -130.16803656  1     -0.00005160
                               2     -0.00000417  3     -0.00000030
                               4      0.00233444
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16575818

     eff. pot. contribution     :  -2702.29900827
     total double counting contribution                 :  -1408.04929181

   Total contribution of atom  6 = -3309.41586087
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom  7 = -3309.41588940
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom  8 = -3309.41588940
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124457 p =  -429.76963895

       valence  contribution :  s =    -0.27402129 p =    -0.18625831
                                d =    -1.80706371
                                ns      0.00165778
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36656906
                                   band energy per atom :   -2.2656855369

     coulomb  contribution :   0   1424.41553563  1     -0.00014346
                               2      0.00000260  3     -0.00000005
                               4      0.00007993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41547464

     ex.-cor. contribution :   0   -130.16803656  1     -0.00005160
                               2     -0.00000417  3     -0.00000030
                               4      0.00233444
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16575818

     eff. pot. contribution     :  -2702.29900827
     total double counting contribution                 :  -1408.04929181

   Total contribution of atom  9 = -3309.41586087
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom 10 = -3309.41588940
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom 11 = -3309.41588940
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124902 p =  -429.76964773

       valence  contribution :  s =    -0.27402989 p =    -0.18626047
                                d =    -1.80707409
                                ns      0.00165854
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36660267
                                   band energy per atom :   -2.2657059214

     coulomb  contribution :   0   1424.41602486  1     -0.00014378
                               2      0.00000245  3      0.00000006
                               4      0.00008004
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41596362

     ex.-cor. contribution :   0   -130.16805561  1     -0.00005184
                               2     -0.00000410  3     -0.00000023
                               4      0.00233522
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16577657

     eff. pot. contribution     :  -2702.29947378
     total double counting contribution                 :  -1408.04928673

   Total contribution of atom 12 = -3309.41588940
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.33124457 p =  -429.76963895

       valence  contribution :  s =    -0.27402129 p =    -0.18625831
                                d =    -1.80706371
                                ns      0.00165778
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.36656906
                                   band energy per atom :   -2.2656855369

     coulomb  contribution :   0   1424.41553563  1     -0.00014346
                               2      0.00000260  3     -0.00000005
                               4      0.00007993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.41547464

     ex.-cor. contribution :   0   -130.16803656  1     -0.00005160
                               2     -0.00000417  3     -0.00000030
                               4      0.00233444
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16575818

     eff. pot. contribution     :  -2702.29900827
     total double counting contribution                 :  -1408.04929181

   Total contribution of atom 13 = -3309.41586087
                                   sum of band energies :  -29.5609610811
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45261191
                                eV  :  -585354.88574709
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:16:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           11
10.11.2023 12:12:16:  >>>>>>>>>>>>>>>>>>>>>  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   1062.3018104408325     
 Born           1   2.6439259631406135E-002
 Born           2   4.4235211274739876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2142670227358501     
 Born           1   3.2018721272853413E-002
 Born           2   7.4606983393304380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8228241045636970     
 Born           1   3.1027471591266412E-002
 Born           2   6.8897543187654891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8227981649308331     
 Born           1   3.1027471591264628E-002
 Born           2   6.8897543188543286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6441615999771706     
 Born           1   3.1027471591254307E-002
 Born           2   6.8897543192687907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8228520937550590     
 Born           1   3.2018721272849174E-002
 Born           2   7.4606983396949616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6456222694945026     
 Born           1   3.1027471591254706E-002
 Born           2   6.8897543192836076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6455666000155977     
 Born           1   3.1027471591253523E-002
 Born           2   6.8897543195500395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6456205288393946     
 Born           1   3.2018721272843255E-002
 Born           2   7.4606983399910125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8228241045637130     
 Born           1   3.1027471591256191E-002
 Born           2   6.8897543188839138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6441615999770134     
 Born           1   3.1027471591257082E-002
 Born           2   6.8897543190467420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8227981649307368     
 Born           1   3.1027471591258123E-002
 Born           2   6.8897543189283376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8228520937550750     
 Born           1   3.2018721272853136E-002
 Born           2   7.4606983395765315E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.9385187655755     
 Born           1   2.6439259631406135E-002
 Born           2   4.4235211274739876E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6226179653239816     
 Born           1   3.2018721272853413E-002
 Born           2   7.4606983393304380E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8228241045636970     
 Born           1   3.1027471591266412E-002
 Born           2   6.8897543187654891E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8227981649308331     
 Born           1   3.1027471591264628E-002
 Born           2   6.8897543188543286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6441615999771706     
 Born           1   3.1027471591254307E-002
 Born           2   6.8897543192687907E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8228520937550590     
 Born           1   3.2018721272849174E-002
 Born           2   7.4606983396949616E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6456222694945026     
 Born           1   3.1027471591254706E-002
 Born           2   6.8897543192836076E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6455666000155977     
 Born           1   3.1027471591253523E-002
 Born           2   6.8897543195500395E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6456205288393946     
 Born           1   3.2018721272843255E-002
 Born           2   7.4606983399910125E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8228241045637130     
 Born           1   3.1027471591256191E-002
 Born           2   6.8897543188839138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6441615999770134     
 Born           1   3.1027471591257082E-002
 Born           2   6.8897543190467420E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8227981649307368     
 Born           1   3.1027471591258123E-002
 Born           2   6.8897543189283376E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8228520937550750     
 Born           1   3.2018721272853136E-002
 Born           2   7.4606983395765315E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.286471679755394     
 Born           1   2.6250622798934718E-002
 Born           2   4.3800777261203785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1277844538849848     
 Born           1   3.1774753525363457E-002
 Born           2   7.3845795398598502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162619081358669     
 Born           1   3.0794367643939488E-002
 Born           2   6.8197566659069383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162359718234864     
 Born           1   3.0794367643945084E-002
 Born           2   6.8197566655050070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6310405938584358     
 Born           1   3.0794367643942451E-002
 Born           2   6.8197566654183507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162898156128473     
 Born           1   3.1774753525355609E-002
 Born           2   7.3845795403462911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324978799587546     
 Born           1   3.0794367643941493E-002
 Born           2   6.8197566654708505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324423005978730     
 Born           1   3.0794367643945150E-002
 Born           2   6.8197566653938125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324961443775727     
 Born           1   3.1774753525350051E-002
 Born           2   7.3845795405971633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162619081358864     
 Born           1   3.0794367643955961E-002
 Born           2   6.8197566648763134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6310405938582830     
 Born           1   3.0794367643940175E-002
 Born           2   6.8197566658381511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162359718233927     
 Born           1   3.0794367643945227E-002
 Born           2   6.8197566654473423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162898156128624     
 Born           1   3.1774753525345319E-002
 Born           2   7.3845795408146380E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.8749277953907     
 Born           1   2.6250622798934718E-002
 Born           2   4.3800777261203785E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5320891726580879     
 Born           1   3.1774753525363457E-002
 Born           2   7.3845795398598502E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8162619081358669     
 Born           1   3.0794367643939488E-002
 Born           2   6.8197566659069383E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8162359718234864     
 Born           1   3.0794367643945084E-002
 Born           2   6.8197566655050070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6310405938584358     
 Born           1   3.0794367643942451E-002
 Born           2   6.8197566654183507E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8162898156128473     
 Born           1   3.1774753525355609E-002
 Born           2   7.3845795403462911E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6324978799587546     
 Born           1   3.0794367643941493E-002
 Born           2   6.8197566654708505E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6324423005978730     
 Born           1   3.0794367643945150E-002
 Born           2   6.8197566653938125E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6324961443775727     
 Born           1   3.1774753525350051E-002
 Born           2   7.3845795405971633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8162619081358864     
 Born           1   3.0794367643955961E-002
 Born           2   6.8197566648763134E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6310405938582830     
 Born           1   3.0794367643940175E-002
 Born           2   6.8197566658381511E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8162359718233927     
 Born           1   3.0794367643945227E-002
 Born           2   6.8197566654473423E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8162898156128624     
 Born           1   3.1774753525345319E-002
 Born           2   7.3845795408146380E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.742765705769528     
 Born           1   2.5876221873389681E-002
 Born           2   4.2977517276892021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9489783558044866     
 Born           1   3.1284866150679921E-002
 Born           2   7.2347154462937832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031206341847010     
 Born           1   3.0327285119680893E-002
 Born           2   6.6826595617425850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8030947351472402     
 Born           1   3.0327285119678526E-002
 Born           2   6.6826595612686423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6047648695353312     
 Born           1   3.0327285119677336E-002
 Born           2   6.6826595627783152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031484040451700     
 Born           1   3.1284866150676140E-002
 Born           2   7.2347154470463429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062153693300134     
 Born           1   3.0327285119685330E-002
 Born           2   6.6826595608734018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6061599744836936     
 Born           1   3.0327285119681482E-002
 Born           2   6.6826595610346322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062136433508618     
 Born           1   3.1284866150665974E-002
 Born           2   7.2347154472325099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031206341847184     
 Born           1   3.0327285119680594E-002
 Born           2   6.6826595615944153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6047648695351757     
 Born           1   3.0327285119678520E-002
 Born           2   6.6826595611681937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8030947351471474     
 Born           1   3.0327285119684882E-002
 Born           2   6.6826595620070125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031484040451859     
 Born           1   3.1284866150675376E-002
 Born           2   7.2347154472122353E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.2645477463504     
 Born           1   2.5876221873389681E-002
 Born           2   4.2977517276892021E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3450242190440242     
 Born           1   3.1284866150679921E-002
 Born           2   7.2347154462937832E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8031206341847010     
 Born           1   3.0327285119680893E-002
 Born           2   6.6826595617425850E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8030947351472402     
 Born           1   3.0327285119678526E-002
 Born           2   6.6826595612686423E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6047648695353312     
 Born           1   3.0327285119677336E-002
 Born           2   6.6826595627783152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8031484040451700     
 Born           1   3.1284866150676140E-002
 Born           2   7.2347154470463429E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6062153693300134     
 Born           1   3.0327285119685330E-002
 Born           2   6.6826595608734018E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6061599744836936     
 Born           1   3.0327285119681482E-002
 Born           2   6.6826595610346322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6062136433508618     
 Born           1   3.1284866150665974E-002
 Born           2   7.2347154472325099E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8031206341847184     
 Born           1   3.0327285119680594E-002
 Born           2   6.6826595615944153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6047648695351757     
 Born           1   3.0327285119678520E-002
 Born           2   6.6826595611681937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8030947351471474     
 Born           1   3.0327285119684882E-002
 Born           2   6.6826595620070125E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8031484040451859     
 Born           1   3.1284866150675376E-002
 Born           2   7.2347154472122353E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.502464431053593     
 Born           1   2.5736501984181377E-002
 Born           2   4.2683036424952597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8882808377189431     
 Born           1   3.1103783448614114E-002
 Born           2   7.1816288859076718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965682723257301     
 Born           1   3.0154297475004848E-002
 Born           2   6.6340312027388538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965424361506015     
 Born           1   3.0154297475007221E-002
 Born           2   6.6340312033845395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5916635551958773     
 Born           1   3.0154297475010212E-002
 Born           2   6.6340312021949448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965960611047058     
 Born           1   3.1103783448616439E-002
 Born           2   7.1816288861950112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5931107084738763     
 Born           1   3.0154297475006853E-002
 Born           2   6.6340312033435052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5930553619713574     
 Born           1   3.0154297474998256E-002
 Born           2   6.6340312025872999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5931089868863797     
 Born           1   3.1103783448619950E-002
 Born           2   7.1816288863219685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965682723257506     
 Born           1   3.0154297475002634E-002
 Born           2   6.6340312033340537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5916635551957174     
 Born           1   3.0154297475010475E-002
 Born           2   6.6340312021213356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965424361505100     
 Born           1   3.0154297475000157E-002
 Born           2   6.6340312036519363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7965960611047205     
 Born           1   3.1103783448616393E-002
 Born           2   7.1816288860144305E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.4292126839950     
 Born           1   2.5736501984181377E-002
 Born           2   4.2683036424952597E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2812164673375124     
 Born           1   3.1103783448614114E-002
 Born           2   7.1816288859076718E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7965682723257301     
 Born           1   3.0154297475004848E-002
 Born           2   6.6340312027388538E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7965424361506015     
 Born           1   3.0154297475007221E-002
 Born           2   6.6340312033845395E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5916635551958773     
 Born           1   3.0154297475010212E-002
 Born           2   6.6340312021949448E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7965960611047058     
 Born           1   3.1103783448616439E-002
 Born           2   7.1816288861950112E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5931107084738763     
 Born           1   3.0154297475006853E-002
 Born           2   6.6340312033435052E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5930553619713574     
 Born           1   3.0154297474998256E-002
 Born           2   6.6340312025872999E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5931089868863797     
 Born           1   3.1103783448619950E-002
 Born           2   7.1816288863219685E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7965682723257506     
 Born           1   3.0154297475002634E-002
 Born           2   6.6340312033340537E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5916635551957174     
 Born           1   3.0154297475010475E-002
 Born           2   6.6340312021213356E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7965424361505100     
 Born           1   3.0154297475000157E-002
 Born           2   6.6340312036519363E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7965960611047205     
 Born           1   3.1103783448616393E-002
 Born           2   7.1816288860144305E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7965682723257004     
 Born           1   2.5727402490354184E-002
 Born           2   4.2706504134117211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9070507196429141     
 Born           1   3.1102726911270383E-002
 Born           2   7.1907364699014099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883793612452008     
 Born           1   3.0151385879206741E-002
 Born           2   6.6417950977098092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883537195640242     
 Born           1   3.0151385879215283E-002
 Born           2   6.6417950983095763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5752899806825287     
 Born           1   3.0151385879217434E-002
 Born           2   6.6417950973929010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7884074261130065     
 Born           1   3.1102726911272211E-002
 Born           2   7.1907364695193777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5767330808067772     
 Born           1   3.0151385879209548E-002
 Born           2   6.6417950977076855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766776570356900     
 Born           1   3.0151385879219641E-002
 Born           2   6.6417950969035124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5767313635457292     
 Born           1   3.1102726911276135E-002
 Born           2   7.1907364690458375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883793612452212     
 Born           1   3.0151385879216657E-002
 Born           2   6.6417950969905224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5752899806823768     
 Born           1   3.0151385879209989E-002
 Born           2   6.6417950972265572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883537195639332     
 Born           1   3.0151385879219617E-002
 Born           2   6.6417950971017127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7884074261130207     
 Born           1   3.1102726911272666E-002
 Born           2   7.1907364691960171E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.6521191372503     
 Born           1   2.5727402490354184E-002
 Born           2   4.2706504134117211E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2993736556622908     
 Born           1   3.1102726911270383E-002
 Born           2   7.1907364699014099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7883793612452008     
 Born           1   3.0151385879206741E-002
 Born           2   6.6417950977098092E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7883537195640242     
 Born           1   3.0151385879215283E-002
 Born           2   6.6417950983095763E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5752899806825287     
 Born           1   3.0151385879217434E-002
 Born           2   6.6417950973929010E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7884074261130065     
 Born           1   3.1102726911272211E-002
 Born           2   7.1907364695193777E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5767330808067772     
 Born           1   3.0151385879209548E-002
 Born           2   6.6417950977076855E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5766776570356900     
 Born           1   3.0151385879219641E-002
 Born           2   6.6417950969035124E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5767313635457292     
 Born           1   3.1102726911276135E-002
 Born           2   7.1907364690458375E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7883793612452212     
 Born           1   3.0151385879216657E-002
 Born           2   6.6417950969905224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5752899806823768     
 Born           1   3.0151385879209989E-002
 Born           2   6.6417950972265572E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7883537195639332     
 Born           1   3.0151385879219617E-002
 Born           2   6.6417950971017127E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7884074261130207     
 Born           1   3.1102726911272666E-002
 Born           2   7.1907364691960171E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4783236600191869     
 Born           1   2.5712294805944596E-002
 Born           2   4.2751019847721744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9413363491667077     
 Born           1   3.1102405194705234E-002
 Born           2   7.2075439465138776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738197626976238     
 Born           1   3.0147667037204604E-002
 Born           2   6.6561480397447383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7737944662115495     
 Born           1   3.0147667037194407E-002
 Born           2   6.6561480398061217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5461783357158758     
 Born           1   3.0147667037202543E-002
 Born           2   6.6561480405587126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738483167297345     
 Born           1   3.1102405194710754E-002
 Born           2   7.2075439463469443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5476142289067258     
 Born           1   3.0147667037201214E-002
 Born           2   6.6561480402348451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5475586688577829     
 Born           1   3.0147667037210821E-002
 Born           2   6.6561480402020710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5476125193372674     
 Born           1   3.1102405194710744E-002
 Born           2   7.2075439465918331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738197626976415     
 Born           1   3.0147667037196478E-002
 Born           2   6.6561480400488258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5461783357157275     
 Born           1   3.0147667037195819E-002
 Born           2   6.6561480408579727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7737944662114571     
 Born           1   3.0147667037203004E-002
 Born           2   6.6561480401651106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738483167297470     
 Born           1   3.1102405194704901E-002
 Born           2   7.2075439472175289E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.7298933831210     
 Born           1   2.5712294805944596E-002
 Born           2   4.2751019847721744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3325582958365567     
 Born           1   3.1102405194705234E-002
 Born           2   7.2075439465138776E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7738197626976238     
 Born           1   3.0147667037204604E-002
 Born           2   6.6561480397447383E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7737944662115495     
 Born           1   3.0147667037194407E-002
 Born           2   6.6561480398061217E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5461783357158758     
 Born           1   3.0147667037202543E-002
 Born           2   6.6561480405587126E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7738483167297345     
 Born           1   3.1102405194710754E-002
 Born           2   7.2075439463469443E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5476142289067258     
 Born           1   3.0147667037201214E-002
 Born           2   6.6561480402348451E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5475586688577829     
 Born           1   3.0147667037210821E-002
 Born           2   6.6561480402020710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5476125193372674     
 Born           1   3.1102405194710744E-002
 Born           2   7.2075439465918331E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7738197626976415     
 Born           1   3.0147667037196478E-002
 Born           2   6.6561480400488258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5461783357157275     
 Born           1   3.0147667037195819E-002
 Born           2   6.6561480408579727E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7737944662114571     
 Born           1   3.0147667037203004E-002
 Born           2   6.6561480401651106E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7738483167297470     
 Born           1   3.1102405194704901E-002
 Born           2   7.2075439472175289E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1378032586599378     
 Born           1   2.5693329716146743E-002
 Born           2   4.2820531787581052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9920426156050253     
 Born           1   3.1105517250847661E-002
 Born           2   7.2327823646320107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531767855008265     
 Born           1   3.0145735976403215E-002
 Born           2   6.6777562345634889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531519771200466     
 Born           1   3.0145735976407184E-002
 Born           2   6.6777562345714998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049030888241139     
 Born           1   3.0145735976406157E-002
 Born           2   6.6777562340193645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7532060293691534     
 Born           1   3.1105517250845878E-002
 Born           2   7.2327823649994427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5063287626184279     
 Born           1   3.0145735976408312E-002
 Born           2   6.6777562342321933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5062730117418752     
 Born           1   3.0145735976400131E-002
 Born           2   6.6777562336893509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5063270639526403     
 Born           1   3.1105517250852935E-002
 Born           2   7.2327823647498946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531767855008433     
 Born           1   3.0145735976411341E-002
 Born           2   6.6777562345973459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049030888239665     
 Born           1   3.0145735976401918E-002
 Born           2   6.6777562342770210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531519771199582     
 Born           1   3.0145735976408669E-002
 Born           2   6.6777562338253438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7532060293691663     
 Born           1   3.1105517250843484E-002
 Born           2   7.2327823645859239E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.7860092863102     
 Born           1   2.5693329716146743E-002
 Born           2   4.2820531787581052E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3816759670441163     
 Born           1   3.1105517250847661E-002
 Born           2   7.2327823646320107E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7531767855008265     
 Born           1   3.0145735976403215E-002
 Born           2   6.6777562345634889E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7531519771200466     
 Born           1   3.0145735976407184E-002
 Born           2   6.6777562345714998E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5049030888241139     
 Born           1   3.0145735976406157E-002
 Born           2   6.6777562340193645E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7532060293691534     
 Born           1   3.1105517250845878E-002
 Born           2   7.2327823649994427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5063287626184279     
 Born           1   3.0145735976408312E-002
 Born           2   6.6777562342321933E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5062730117418752     
 Born           1   3.0145735976400131E-002
 Born           2   6.6777562336893509E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5063270639526403     
 Born           1   3.1105517250852935E-002
 Born           2   7.2327823647498946E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7531767855008433     
 Born           1   3.0145735976411341E-002
 Born           2   6.6777562345973459E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5049030888239665     
 Born           1   3.0145735976401918E-002
 Born           2   6.6777562342770210E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7531519771199582     
 Born           1   3.0145735976408669E-002
 Born           2   6.6777562338253438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7532060293691663     
 Born           1   3.1105517250843484E-002
 Born           2   7.2327823645859239E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8012670769653276     
 Born           1   2.5673596208130648E-002
 Born           2   4.2920741174581916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0604897444480610     
 Born           1   3.1115946969092530E-002
 Born           2   7.2675113458515225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268571260212493     
 Born           1   3.0149325645764922E-002
 Born           2   6.7075848295784722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268329377511780     
 Born           1   3.0149325645777384E-002
 Born           2   6.7075848283256414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4522774216506926     
 Born           1   3.0149325645770265E-002
 Born           2   6.7075848285453644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268872432055193     
 Born           1   3.1115946969096565E-002
 Born           2   7.2675113454865218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4536900637699839     
 Born           1   3.0149325645784167E-002
 Born           2   6.7075848271623832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4536340735866240     
 Born           1   3.0149325645751783E-002
 Born           2   6.7075848293517452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4536883790030775     
 Born           1   3.1115946969099542E-002
 Born           2   7.2675113454810642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268571260212657     
 Born           1   3.0149325645781468E-002
 Born           2   6.7075848272467843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4522774216505381     
 Born           1   3.0149325645769703E-002
 Born           2   6.7075848293989216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268329377510869     
 Born           1   3.0149325645773380E-002
 Born           2   6.7075848280219970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268872432055353     
 Born           1   3.1115946969098737E-002
 Born           2   7.2675113456331967E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1072.9955033772978     
 Born           1   2.5673596208130648E-002
 Born           2   4.2920741174581916E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4480451944422663     
 Born           1   3.1115946969092530E-002
 Born           2   7.2675113458515225E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7268571260212493     
 Born           1   3.0149325645764922E-002
 Born           2   6.7075848295784722E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7268329377511780     
 Born           1   3.0149325645777384E-002
 Born           2   6.7075848283256414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4522774216506926     
 Born           1   3.0149325645770265E-002
 Born           2   6.7075848285453644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7268872432055193     
 Born           1   3.1115946969096565E-002
 Born           2   7.2675113454865218E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4536900637699839     
 Born           1   3.0149325645784167E-002
 Born           2   6.7075848271623832E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4536340735866240     
 Born           1   3.0149325645751783E-002
 Born           2   6.7075848293517452E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4536883790030775     
 Born           1   3.1115946969099542E-002
 Born           2   7.2675113454810642E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7268571260212657     
 Born           1   3.0149325645781468E-002
 Born           2   6.7075848272467843E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4522774216505381     
 Born           1   3.0149325645769703E-002
 Born           2   6.7075848293989216E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7268329377510869     
 Born           1   3.0149325645773380E-002
 Born           2   6.7075848280219970E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7268872432055353     
 Born           1   3.1115946969098737E-002
 Born           2   7.2675113456331967E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.264441962933851     
 Born           1   2.5657091456431268E-002
 Born           2   4.3059115809912674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1484386870134706     
 Born           1   3.1138743340271856E-002
 Born           2   7.3131304200393447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953702590906503     
 Born           1   3.0163284641165643E-002
 Born           2   6.7469072558181930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953468094362640     
 Born           1   3.0163284641163857E-002
 Born           2   6.7469072558615665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3893200193737201     
 Born           1   3.0163284641161449E-002
 Born           2   6.7469072570365408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954014120369609     
 Born           1   3.1138743340270812E-002
 Born           2   7.3131304188192215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3907170685244736     
 Born           1   3.0163284641160314E-002
 Born           2   6.7469072566164124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3906607978164027     
 Born           1   3.0163284641165262E-002
 Born           2   6.7469072561039670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3907154003797766     
 Born           1   3.1138743340266842E-002
 Born           2   7.3131304184101384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953702590906663     
 Born           1   3.0163284641162070E-002
 Born           2   6.7469072565939830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3893200193735735     
 Born           1   3.0163284641162288E-002
 Born           2   6.7469072564466616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953468094361788     
 Born           1   3.0163284641169491E-002
 Born           2   6.7469072556932224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954014120369720     
 Born           1   3.1138743340263432E-002
 Born           2   7.3131304197161643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.5790276908003     
 Born           1   2.5657091456431268E-002
 Born           2   4.3059115809912674E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5334188766624459     
 Born           1   3.1138743340271856E-002
 Born           2   7.3131304200393447E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6953702590906503     
 Born           1   3.0163284641165643E-002
 Born           2   6.7469072558181930E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6953468094362640     
 Born           1   3.0163284641163857E-002
 Born           2   6.7469072558615665E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3893200193737201     
 Born           1   3.0163284641161449E-002
 Born           2   6.7469072570365408E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6954014120369609     
 Born           1   3.1138743340270812E-002
 Born           2   7.3131304188192215E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3907170685244736     
 Born           1   3.0163284641160314E-002
 Born           2   6.7469072566164124E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3906607978164027     
 Born           1   3.0163284641165262E-002
 Born           2   6.7469072561039670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3907154003797766     
 Born           1   3.1138743340266842E-002
 Born           2   7.3131304184101384E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6953702590906663     
 Born           1   3.0163284641162070E-002
 Born           2   6.7469072565939830E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3893200193735735     
 Born           1   3.0163284641162288E-002
 Born           2   6.7469072564466616E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6953468094361788     
 Born           1   3.0163284641169491E-002
 Born           2   6.7469072556932224E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6954014120369720     
 Born           1   3.1138743340263432E-002
 Born           2   7.3131304197161643E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.457713836447237     
 Born           1   2.5648680107615542E-002
 Born           2   4.3244890360675637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2581053972403788     
 Born           1   3.1180089288353183E-002
 Born           2   7.3713889541588830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593092509970915     
 Born           1   3.0193543775975929E-002
 Born           2   6.7973131340079906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6592866429156850     
 Born           1   3.0193543775979326E-002
 Born           2   6.7973131341045280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3172167065888676     
 Born           1   3.0193543775969441E-002
 Born           2   6.7973131335070797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593415782718166     
 Born           1   3.1180089288344971E-002
 Born           2   7.3713889545339953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3185958939103237     
 Born           1   3.0193543775983035E-002
 Born           2   6.7973131337837695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3185393094750157     
 Born           1   3.0193543775972446E-002
 Born           2   6.7973131335312073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3185942447944932     
 Born           1   3.1180089288336984E-002
 Born           2   7.3713889560525343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593092509971075     
 Born           1   3.0193543775975863E-002
 Born           2   6.7973131339394053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3172167065887219     
 Born           1   3.0193543775969299E-002
 Born           2   6.7973131347024302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6592866429155997     
 Born           1   3.0193543775990320E-002
 Born           2   6.7973131334924064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593415782718295     
 Born           1   3.1180089288339621E-002
 Born           2   7.3713889553482162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.7963217381639     
 Born           1   2.5648680107615542E-002
 Born           2   4.3244890360675637E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6399927827660195     
 Born           1   3.1180089288353183E-002
 Born           2   7.3713889541588830E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6593092509970915     
 Born           1   3.0193543775975929E-002
 Born           2   6.7973131340079906E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6592866429156850     
 Born           1   3.0193543775979326E-002
 Born           2   6.7973131341045280E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3172167065888676     
 Born           1   3.0193543775969441E-002
 Born           2   6.7973131335070797E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6593415782718166     
 Born           1   3.1180089288344971E-002
 Born           2   7.3713889545339953E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3185958939103237     
 Born           1   3.0193543775983035E-002
 Born           2   6.7973131337837695E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3185393094750157     
 Born           1   3.0193543775972446E-002
 Born           2   6.7973131335312073E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3185942447944932     
 Born           1   3.1180089288336984E-002
 Born           2   7.3713889560525343E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6593092509971075     
 Born           1   3.0193543775975863E-002
 Born           2   6.7973131339394053E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3172167065887219     
 Born           1   3.0193543775969299E-002
 Born           2   6.7973131347024302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6592866429155997     
 Born           1   3.0193543775990320E-002
 Born           2   6.7973131334924064E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6593415782718295     
 Born           1   3.1180089288339621E-002
 Born           2   7.3713889553482162E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.350915632284424     
 Born           1   2.5654032938893050E-002
 Born           2   4.3489043363775302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3921516669541436     
 Born           1   3.1247250032797581E-002
 Born           2   7.4443946354516756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6243579107105801     
 Born           1   3.0247062235758723E-002
 Born           2   6.8607145854075347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6193041223442823     
 Born           1   3.0247062235755004E-002
 Born           2   6.8607145862427404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2513380251192343     
 Born           1   3.0247062235757786E-002
 Born           2   6.8607145856435805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6269801165519193     
 Born           1   3.1247250032781317E-002
 Born           2   7.4443946360502514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2386299252438349     
 Born           1   3.0247062235752072E-002
 Born           2   6.8607145866976771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2513380251186339     
 Born           1   3.0247062235758817E-002
 Born           2   6.8607145854066958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2386282972158096     
 Born           1   3.1247250032787735E-002
 Born           2   7.4443946355176913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6243579107106019     
 Born           1   3.0247062235759056E-002
 Born           2   6.8607145860330205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2513380251193675     
 Born           1   3.0247062235759018E-002
 Born           2   6.8607145857929280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6193041223441984     
 Born           1   3.0247062235755177E-002
 Born           2   6.8607145860806454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6269801165519358     
 Born           1   3.1247250032784162E-002
 Born           2   7.4443946361368548E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1037.9383977865741     
 Born           1   2.5654032938893050E-002
 Born           2   4.3489043363775302E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7703877659977945     
 Born           1   3.1247250032797581E-002
 Born           2   7.4443946354516756E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6243579107105801     
 Born           1   3.0247062235758723E-002
 Born           2   6.8607145854075347E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6193041223442823     
 Born           1   3.0247062235755004E-002
 Born           2   6.8607145862427404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2513380251192343     
 Born           1   3.0247062235757786E-002
 Born           2   6.8607145856435805E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6269801165519193     
 Born           1   3.1247250032781317E-002
 Born           2   7.4443946360502514E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2386299252438349     
 Born           1   3.0247062235752072E-002
 Born           2   6.8607145866976771E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2513380251186339     
 Born           1   3.0247062235758817E-002
 Born           2   6.8607145854066958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2386282972158096     
 Born           1   3.1247250032787735E-002
 Born           2   7.4443946355176913E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6243579107106019     
 Born           1   3.0247062235759056E-002
 Born           2   6.8607145860330205E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2513380251193675     
 Born           1   3.0247062235759018E-002
 Born           2   6.8607145857929280E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6193041223441984     
 Born           1   3.0247062235755177E-002
 Born           2   6.8607145860806454E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6269801165519358     
 Born           1   3.1247250032784162E-002
 Born           2   7.4443946361368548E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.941453486668816     
 Born           1   2.5679530601104075E-002
 Born           2   4.3804225456088609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5536191424463226     
 Born           1   3.1348484260961991E-002
 Born           2   7.5346160344587820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349750016448494     
 Born           1   3.0331737253231753E-002
 Born           2   6.9393468746580767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760765967538251     
 Born           1   3.0331737253236849E-002
 Born           2   6.9393468744560234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2726030917737994     
 Born           1   3.0331737253235978E-002
 Born           2   6.9393468748512544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6376280925193405     
 Born           1   3.1348484260965134E-002
 Born           2   7.5346160341954469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1521738784710660     
 Born           1   3.0331737253233133E-002
 Born           2   6.9393468740689782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2726030917732025     
 Born           1   3.0331737253238622E-002
 Born           2   6.9393468749550695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1521722732298114     
 Born           1   3.1348484260967514E-002
 Born           2   7.5346160347143190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349750016448708     
 Born           1   3.0331737253234917E-002
 Born           2   6.9393468749103448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2726030917739406     
 Born           1   3.0331737253231475E-002
 Born           2   6.9393468743005407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5760765967537456     
 Born           1   3.0331737253237293E-002
 Born           2   6.9393468744763549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6376280925193583     
 Born           1   3.1348484260963816E-002
 Born           2   7.5346160344803915E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.3182457531982     
 Born           1   2.5679530601104075E-002
 Born           2   4.3804225456088609E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9275709973709345     
 Born           1   3.1348484260961991E-002
 Born           2   7.5346160344587820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6349750016448494     
 Born           1   3.0331737253231753E-002
 Born           2   6.9393468746580767E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5760765967538251     
 Born           1   3.0331737253236849E-002
 Born           2   6.9393468744560234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2726030917737994     
 Born           1   3.0331737253235978E-002
 Born           2   6.9393468748512544E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6376280925193405     
 Born           1   3.1348484260965134E-002
 Born           2   7.5346160341954469E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1521738784710660     
 Born           1   3.0331737253233133E-002
 Born           2   6.9393468740689782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2726030917732025     
 Born           1   3.0331737253238622E-002
 Born           2   6.9393468749550695E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1521722732298114     
 Born           1   3.1348484260967514E-002
 Born           2   7.5346160347143190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6349750016448708     
 Born           1   3.0331737253234917E-002
 Born           2   6.9393468749103448E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2726030917739406     
 Born           1   3.0331737253231475E-002
 Born           2   6.9393468743005407E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5760765967537456     
 Born           1   3.0331737253237293E-002
 Born           2   6.9393468744763549E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6376280925193583     
 Born           1   3.1348484260963816E-002
 Born           2   7.5346160344803915E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.255983108925250     
 Born           1   2.5732107107245519E-002
 Born           2   4.4204587847824440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7457422460099190     
 Born           1   3.1492887887584246E-002
 Born           2   7.6448706938654965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6495802430653992     
 Born           1   3.0456248368742420E-002
 Born           2   7.0357555347180152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302623313936086     
 Born           1   3.0456248368742160E-002
 Born           2   7.0357555331669204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3018514130005903     
 Born           1   3.0456248368747371E-002
 Born           2   7.0357555334956654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6522711726339532     
 Born           1   3.1492887887572367E-002
 Born           2   7.6448706938815305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0605443023302916     
 Born           1   3.0456248368743513E-002
 Born           2   7.0357555324417070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3018514129999854     
 Born           1   3.0456248368754588E-002
 Born           2   7.0357555326861878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0605427212287797     
 Born           1   3.1492887887570542E-002
 Born           2   7.6448706944170830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6495802430654178     
 Born           1   3.0456248368739607E-002
 Born           2   7.0357555339550364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3018514130007306     
 Born           1   3.0456248368741782E-002
 Born           2   7.0357555340496940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5302623313935309     
 Born           1   3.0456248368735946E-002
 Born           2   7.0357555346862088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6522711726339736     
 Born           1   3.1492887887575399E-002
 Born           2   7.6448706944371082E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.2596140168034     
 Born           1   2.5732107107245519E-002
 Born           2   4.4204587847824440E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1146500874769876     
 Born           1   3.1492887887584246E-002
 Born           2   7.6448706938654965E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6495802430653992     
 Born           1   3.0456248368742420E-002
 Born           2   7.0357555347180152E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5302623313936086     
 Born           1   3.0456248368742160E-002
 Born           2   7.0357555331669204E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3018514130005903     
 Born           1   3.0456248368747371E-002
 Born           2   7.0357555334956654E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6522711726339532     
 Born           1   3.1492887887572367E-002
 Born           2   7.6448706938815305E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0605443023302916     
 Born           1   3.0456248368743513E-002
 Born           2   7.0357555324417070E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3018514129999854     
 Born           1   3.0456248368754588E-002
 Born           2   7.0357555326861878E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0605427212287797     
 Born           1   3.1492887887570542E-002
 Born           2   7.6448706944170830E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6495802430654178     
 Born           1   3.0456248368739607E-002
 Born           2   7.0357555339550364E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3018514130007306     
 Born           1   3.0456248368741782E-002
 Born           2   7.0357555340496940E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5302623313935309     
 Born           1   3.0456248368735946E-002
 Born           2   7.0357555346862088E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6522711726339736     
 Born           1   3.1492887887575399E-002
 Born           2   7.6448706944371082E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.356510501485634     
 Born           1   2.5818989457754390E-002
 Born           2   4.4705424391801608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9715219810504649     
 Born           1   3.1690117939442833E-002
 Born           2   7.7782832507183357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6690272656851186     
 Born           1   3.0629786133275941E-002
 Born           2   7.1527558993582428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4824378500389375     
 Born           1   3.0629786133283477E-002
 Born           2   7.1527558987986387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407913442248756     
 Born           1   3.0629786133285947E-002
 Born           2   7.1527558982833973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717640816231958     
 Born           1   3.1690117939426145E-002
 Born           2   7.7782832515527363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9648942625859824     
 Born           1   3.0629786133281718E-002
 Born           2   7.1527558974324613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407913442242645     
 Born           1   3.0629786133284456E-002
 Born           2   7.1527558985703721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9648927066832522     
 Born           1   3.1690117939431141E-002
 Born           2   7.7782832512047820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6690272656851399     
 Born           1   3.0629786133279224E-002
 Born           2   7.1527558989575664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407913442250248     
 Born           1   3.0629786133273031E-002
 Born           2   7.1527558998766121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4824378500388593     
 Born           1   3.0629786133272972E-002
 Born           2   7.1527558996591523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6717640816232122     
 Born           1   3.1690117939438697E-002
 Born           2   7.7782832503538879E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.08293415374339     
 Born           1   2.5818989457754390E-002
 Born           2   4.4705424391801608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3344197705874281     
 Born           1   3.1690117939442833E-002
 Born           2   7.7782832507183357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6690272656851186     
 Born           1   3.0629786133275941E-002
 Born           2   7.1527558993582428E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4824378500389375     
 Born           1   3.0629786133283477E-002
 Born           2   7.1527558987986387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3407913442248756     
 Born           1   3.0629786133285947E-002
 Born           2   7.1527558982833973E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6717640816231958     
 Born           1   3.1690117939426145E-002
 Born           2   7.7782832515527363E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9648942625859824     
 Born           1   3.0629786133281718E-002
 Born           2   7.1527558974324613E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3407913442242645     
 Born           1   3.0629786133284456E-002
 Born           2   7.1527558985703721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9648927066832522     
 Born           1   3.1690117939431141E-002
 Born           2   7.7782832512047820E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6690272656851399     
 Born           1   3.0629786133279224E-002
 Born           2   7.1527558989575664E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3407913442250248     
 Born           1   3.0629786133273031E-002
 Born           2   7.1527558998766121E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4824378500388593     
 Born           1   3.0629786133272972E-002
 Born           2   7.1527558996591523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6717640816232122     
 Born           1   3.1690117939438697E-002
 Born           2   7.7782832503538879E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.347615371905036     
 Born           1   2.5947261056058130E-002
 Born           2   4.5322478024507142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2328567257312875     
 Born           1   3.1949908828781050E-002
 Born           2   7.9381870492306361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6941836211282131     
 Born           1   3.0861581539013406E-002
 Born           2   7.2933410070368247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330086450824764     
 Born           1   3.0861581539014540E-002
 Born           2   7.2933410072542561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3911591508041079     
 Born           1   3.0861581539018149E-002
 Born           2   7.2933410068207487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6969755332397654     
 Born           1   3.1949908828782035E-002
 Born           2   7.9381870494008789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8660347620514681     
 Born           1   3.0861581539012764E-002
 Born           2   7.2933410077815659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3911591508034826     
 Born           1   3.0861581539022791E-002
 Born           2   7.2933410075523331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8660332322201594     
 Born           1   3.1949908828781771E-002
 Born           2   7.9381870485847132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6941836211282353     
 Born           1   3.0861581539013135E-002
 Born           2   7.2933410072073060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3911591508042589     
 Born           1   3.0861581539018405E-002
 Born           2   7.2933410070797849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330086450823987     
 Born           1   3.0861581539015404E-002
 Born           2   7.2933410067113269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6969755332397827     
 Born           1   3.1949908828782396E-002
 Born           2   7.9381870481100238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.08671662561608     
 Born           1   2.5947261056058130E-002
 Born           2   4.5322478024507142E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5884553150521228     
 Born           1   3.1949908828781050E-002
 Born           2   7.9381870492306361E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6941836211282131     
 Born           1   3.0861581539013406E-002
 Born           2   7.2933410070368247E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4330086450824764     
 Born           1   3.0861581539014540E-002
 Born           2   7.2933410072542561E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3911591508041079     
 Born           1   3.0861581539018149E-002
 Born           2   7.2933410068207487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6969755332397654     
 Born           1   3.1949908828782035E-002
 Born           2   7.9381870494008789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8660347620514681     
 Born           1   3.0861581539012764E-002
 Born           2   7.2933410077815659E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3911591508034826     
 Born           1   3.0861581539022791E-002
 Born           2   7.2933410075523331E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8660332322201594     
 Born           1   3.1949908828781771E-002
 Born           2   7.9381870485847132E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6941836211282353     
 Born           1   3.0861581539013135E-002
 Born           2   7.2933410072073060E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3911591508042589     
 Born           1   3.0861581539018405E-002
 Born           2   7.2933410070797849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4330086450823987     
 Born           1   3.0861581539015404E-002
 Born           2   7.2933410067113269E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6969755332397827     
 Born           1   3.1949908828782396E-002
 Born           2   7.9381870481100238E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.378642868636213     
 Born           1   2.6123133811984441E-002
 Born           2   4.6070670985864734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5289157767710941     
 Born           1   3.2281240084848908E-002
 Born           2   8.1279249633773199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258606757020183     
 Born           1   3.1160101976649642E-002
 Born           2   7.4604977967986899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3820841973667060     
 Born           1   3.1160101976636816E-002
 Born           2   7.4604977970471227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4545787239942491     
 Born           1   3.1160101976646502E-002
 Born           2   7.4604977964547010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7287180524572658     
 Born           1   3.2281240084842761E-002
 Born           2   8.1279249643865292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7641847804070956     
 Born           1   3.1160101976640216E-002
 Born           2   7.4604977970341190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4545787239936159     
 Born           1   3.1160101976646520E-002
 Born           2   7.4604977978582265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7641832775204414     
 Born           1   3.2281240084838347E-002
 Born           2   8.1279249641347761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7258606757020436     
 Born           1   3.1160101976639785E-002
 Born           2   7.4604977967825570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4545787239944099     
 Born           1   3.1160101976635716E-002
 Born           2   7.4604977972307228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3820841973666345     
 Born           1   3.1160101976643609E-002
 Born           2   7.4604977971304558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7287180524572832     
 Born           1   3.2281240084841178E-002
 Born           2   8.1279249644025035E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.52179909805943     
 Born           1   2.6123133811984441E-002
 Born           2   4.6070670985864734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8754396786960656     
 Born           1   3.2281240084848908E-002
 Born           2   8.1279249633773199E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7258606757020183     
 Born           1   3.1160101976649642E-002
 Born           2   7.4604977967986899E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3820841973667060     
 Born           1   3.1160101976636816E-002
 Born           2   7.4604977970471227E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4545787239942491     
 Born           1   3.1160101976646502E-002
 Born           2   7.4604977964547010E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7287180524572658     
 Born           1   3.2281240084842761E-002
 Born           2   8.1279249643865292E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7641847804070956     
 Born           1   3.1160101976640216E-002
 Born           2   7.4604977970341190E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4545787239936159     
 Born           1   3.1160101976646520E-002
 Born           2   7.4604977978582265E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7641832775204414     
 Born           1   3.2281240084838347E-002
 Born           2   8.1279249641347761E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7258606757020436     
 Born           1   3.1160101976639785E-002
 Born           2   7.4604977967825570E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4545787239944099     
 Born           1   3.1160101976635716E-002
 Born           2   7.4604977972307228E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3820841973666345     
 Born           1   3.1160101976643609E-002
 Born           2   7.4604977971304558E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7287180524572832     
 Born           1   3.2281240084841178E-002
 Born           2   8.1279249644025035E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.627351179767988     
 Born           1   2.6350756135062693E-002
 Born           2   4.6961883721141173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8533865309291215     
 Born           1   3.2690941051137810E-002
 Born           2   8.3504794885731583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7646947312848629     
 Born           1   3.1531709986295640E-002
 Born           2   7.6568684729175327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3804682864566664     
 Born           1   3.1531709986297743E-002
 Born           2   7.6568684726731806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5323236910223912     
 Born           1   3.1531709986311614E-002
 Born           2   7.6568684719628696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7676289646561196     
 Born           1   3.2690941051134778E-002
 Born           2   8.3504794887411283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8223938142430907     
 Born           1   3.1531709986296175E-002
 Born           2   7.6568684732726102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5323236910217384     
 Born           1   3.1531709986299339E-002
 Born           2   7.6568684722926826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8221198119728168     
 Born           1   3.2690941051133987E-002
 Born           2   8.3504794886848582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7646947312848829     
 Born           1   3.1531709986296695E-002
 Born           2   7.6568684731029177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5323236910225528     
 Born           1   3.1531709986296876E-002
 Born           2   7.6568684726508867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3804682864563707     
 Born           1   3.1531709986300616E-002
 Born           2   7.6568684729807335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7676289646561352     
 Born           1   3.2690941051135944E-002
 Born           2   8.3504794885590718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.55489578091021     
 Born           1   2.6350756135062693E-002
 Born           2   4.6961883721141173E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1883671904372015     
 Born           1   3.2690941051137810E-002
 Born           2   8.3504794885731583E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7646947312848629     
 Born           1   3.1531709986295640E-002
 Born           2   7.6568684729175327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3804682864566664     
 Born           1   3.1531709986297743E-002
 Born           2   7.6568684726731806E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5323236910223912     
 Born           1   3.1531709986311614E-002
 Born           2   7.6568684719628696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7676289646561196     
 Born           1   3.2690941051134778E-002
 Born           2   8.3504794887411283E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8223938142430907     
 Born           1   3.1531709986296175E-002
 Born           2   7.6568684732726102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5323236910217384     
 Born           1   3.1531709986299339E-002
 Born           2   7.6568684722926826E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8221198119728168     
 Born           1   3.2690941051133987E-002
 Born           2   8.3504794886848582E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7646947312848829     
 Born           1   3.1531709986296695E-002
 Born           2   7.6568684731029177E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5323236910225528     
 Born           1   3.1531709986296876E-002
 Born           2   7.6568684726508867E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3804682864563707     
 Born           1   3.1531709986300616E-002
 Born           2   7.6568684729807335E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7676289646561352     
 Born           1   3.2690941051135944E-002
 Born           2   8.3504794885590718E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.245614556476973     
 Born           1   2.6630321437609555E-002
 Born           2   4.8001250402180019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1905065761577909     
 Born           1   3.3181433319023949E-002
 Born           2   8.6078288643687820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8109528362962619     
 Born           1   3.1978501620543484E-002
 Born           2   7.8841643257729173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4215614218236570     
 Born           1   3.1978501620542034E-002
 Born           2   7.8841643260192508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249288091429239     
 Born           1   3.1978501620537621E-002
 Born           2   7.8841643258546255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8139759787104919     
 Born           1   3.3181433319029958E-002
 Born           2   8.6078288626680415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9040682029375766     
 Born           1   3.1978501620537350E-002
 Born           2   7.8841643255877003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249288091422533     
 Born           1   3.1978501620537815E-002
 Born           2   7.8841643267052675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9037901191287503     
 Born           1   3.3181433319020869E-002
 Born           2   8.6078288632981988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8109528362962823     
 Born           1   3.1978501620542103E-002
 Born           2   7.8841643251255131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6249288091430900     
 Born           1   3.1978501620544983E-002
 Born           2   7.8841643254378907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4215614218233488     
 Born           1   3.1978501620545795E-002
 Born           2   7.8841643261414905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8139759787105123     
 Born           1   3.3181433319034677E-002
 Born           2   8.6078288628446974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.21721262132064     
 Born           1   2.6630321437609555E-002
 Born           2   4.8001250402180019E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5105723687349553     
 Born           1   3.3181433319023949E-002
 Born           2   8.6078288643687820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8109528362962619     
 Born           1   3.1978501620543484E-002
 Born           2   7.8841643257729173E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4215614218236570     
 Born           1   3.1978501620542034E-002
 Born           2   7.8841643260192508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6249288091429239     
 Born           1   3.1978501620537621E-002
 Born           2   7.8841643258546255E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8139759787104919     
 Born           1   3.3181433319029958E-002
 Born           2   8.6078288626680415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9040682029375766     
 Born           1   3.1978501620537350E-002
 Born           2   7.8841643255877003E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6249288091422533     
 Born           1   3.1978501620537815E-002
 Born           2   7.8841643267052675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9037901191287503     
 Born           1   3.3181433319020869E-002
 Born           2   8.6078288632981988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8109528362962823     
 Born           1   3.1978501620542103E-002
 Born           2   7.8841643251255131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6249288091430900     
 Born           1   3.1978501620544983E-002
 Born           2   7.8841643254378907E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4215614218233488     
 Born           1   3.1978501620545795E-002
 Born           2   7.8841643261414905E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8139759787105123     
 Born           1   3.3181433319034677E-002
 Born           2   8.6078288628446974E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.868650228867374     
 Born           1   2.6955215301288280E-002
 Born           2   4.9181322088616902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5110069847801721     
 Born           1   3.3747259180708145E-002
 Born           2   8.8998959264839617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8642315547298725     
 Born           1   3.2494993834307456E-002
 Born           2   8.1422128270399626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4688314900584225     
 Born           1   3.2494993834318482E-002
 Born           2   8.1422128270390505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7315871332443136     
 Born           1   3.2494993834303688E-002
 Born           2   8.1422128277375478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8673555855623460     
 Born           1   3.3747259180706222E-002
 Born           2   8.8998959268142964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9980834492632429     
 Born           1   3.2494993834298734E-002
 Born           2   8.1422128284409402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7315871332436386     
 Born           1   3.2494993834313236E-002
 Born           2   8.1422128269354713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9978006561268113     
 Born           1   3.3747259180701566E-002
 Born           2   8.8998959270901026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8642315547298867     
 Born           1   3.2494993834312716E-002
 Born           2   8.1422128272965296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7315871332444965     
 Born           1   3.2494993834304930E-002
 Born           2   8.1422128284459533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4688314900580925     
 Born           1   3.2494993834313743E-002
 Born           2   8.1422128268744836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8673555855623656     
 Born           1   3.3747259180700845E-002
 Born           2   8.8998959273864963E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.33403519437525     
 Born           1   2.6955215301288280E-002
 Born           2   4.9181322088616902E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8117892632123640     
 Born           1   3.3747259180708145E-002
 Born           2   8.8998959264839617E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8642315547298725     
 Born           1   3.2494993834307456E-002
 Born           2   8.1422128270399626E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4688314900584225     
 Born           1   3.2494993834318482E-002
 Born           2   8.1422128270390505E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7315871332443136     
 Born           1   3.2494993834303688E-002
 Born           2   8.1422128277375478E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8673555855623460     
 Born           1   3.3747259180706222E-002
 Born           2   8.8998959268142964E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9980834492632429     
 Born           1   3.2494993834298734E-002
 Born           2   8.1422128284409402E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7315871332436386     
 Born           1   3.2494993834313236E-002
 Born           2   8.1422128269354713E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9978006561268113     
 Born           1   3.3747259180701566E-002
 Born           2   8.8998959270901026E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8642315547298867     
 Born           1   3.2494993834312716E-002
 Born           2   8.1422128272965296E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7315871332444965     
 Born           1   3.2494993834304930E-002
 Born           2   8.1422128284459533E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4688314900580925     
 Born           1   3.2494993834313743E-002
 Born           2   8.1422128268744836E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8673555855623656     
 Born           1   3.3747259180700845E-002
 Born           2   8.8998959273864963E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.601566056627625     
 Born           1   2.7308059411860285E-002
 Born           2   5.0473588656227152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1012618633783120     
 Born           1   3.4370146645696688E-002
 Born           2   9.2229631277577766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9230249317297572     
 Born           1   3.3063432327011526E-002
 Born           2   8.4275264363507853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5209873049511451     
 Born           1   3.3063432327019339E-002
 Born           2   8.4275264354591618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8492853905287658     
 Born           1   3.3063432327014489E-002
 Born           2   8.4275264357613466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9262604673231927     
 Born           1   3.4370146645673345E-002
 Born           2   9.2229631297832804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1018156626346896     
 Born           1   3.3063432327011748E-002
 Born           2   8.4275264363302925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8492853905280571     
 Born           1   3.3063432327003060E-002
 Born           2   8.4275264352853412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1015276859223535     
 Born           1   3.4370146645678369E-002
 Born           2   9.2229631299152467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9230249317297829     
 Born           1   3.3063432327019859E-002
 Born           2   8.4275264352590059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8492853905289568     
 Born           1   3.3063432327013871E-002
 Born           2   8.4275264356846677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5209873049507951     
 Born           1   3.3063432327013448E-002
 Born           2   8.4275264360504911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9262604673232131     
 Born           1   3.4370146645675989E-002
 Born           2   9.2229631296687588E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   919.43563413523407     
 Born           1   2.7308059411860285E-002
 Born           2   5.0473588656227152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1012618633783120     
 Born           1   3.4370146645696688E-002
 Born           2   9.2229631277577766E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9230249317297572     
 Born           1   3.3063432327011526E-002
 Born           2   8.4275264363507853E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5209873049511451     
 Born           1   3.3063432327019339E-002
 Born           2   8.4275264354591618E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8492853905287658     
 Born           1   3.3063432327014489E-002
 Born           2   8.4275264357613466E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9262604673231927     
 Born           1   3.4370146645673345E-002
 Born           2   9.2229631297832804E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1018156626346896     
 Born           1   3.3063432327011748E-002
 Born           2   8.4275264363302925E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8492853905280571     
 Born           1   3.3063432327003060E-002
 Born           2   8.4275264352853412E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1015276859223535     
 Born           1   3.4370146645678369E-002
 Born           2   9.2229631299152467E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9230249317297829     
 Born           1   3.3063432327019859E-002
 Born           2   8.4275264352590059E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8492853905289568     
 Born           1   3.3063432327013871E-002
 Born           2   8.4275264356846677E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5209873049507951     
 Born           1   3.3063432327013448E-002
 Born           2   8.4275264360504911E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9262604673232131     
 Born           1   3.4370146645675989E-002
 Born           2   9.2229631296687588E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.255270625916573     
 Born           1   2.7656003945546018E-002
 Born           2   5.1817708079260185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0495290558640455     
 Born           1   3.5012880678454691E-002
 Born           2   9.5675517735811913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9841820704924529     
 Born           1   3.3647992399360387E-002
 Born           2   8.7313963012138385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5753124409248107     
 Born           1   3.3647992399365508E-002
 Born           2   8.7313963000467437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9717183931296889     
 Born           1   3.3647992399363051E-002
 Born           2   8.7313963006479121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9875363329846691     
 Born           1   3.5012880678450022E-002
 Born           2   9.5675517742761364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2097649766734770     
 Born           1   3.3647992399355280E-002
 Born           2   8.7313963002861599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9717183931289650     
 Born           1   3.3647992399354801E-002
 Born           2   8.7313963020307659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2094716543377153     
 Born           1   3.5012880678451382E-002
 Born           2   9.5675517743296770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9841820704924751     
 Born           1   3.3647992399358895E-002
 Born           2   8.7313963010185981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9717183931298861     
 Born           1   3.3647992399357229E-002
 Born           2   8.7313963005317412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5753124409244381     
 Born           1   3.3647992399361636E-002
 Born           2   8.7313963000287974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9875363329846873     
 Born           1   3.5012880678454358E-002
 Born           2   9.5675517738386527E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   906.66659316085054     
 Born           1   2.7656003945546018E-002
 Born           2   5.1817708079260185E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0495290558640455     
 Born           1   3.5012880678454691E-002
 Born           2   9.5675517735811913E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9841820704924529     
 Born           1   3.3647992399360387E-002
 Born           2   8.7313963012138385E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5753124409248107     
 Born           1   3.3647992399365508E-002
 Born           2   8.7313963000467437E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9717183931296889     
 Born           1   3.3647992399363051E-002
 Born           2   8.7313963006479121E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9875363329846691     
 Born           1   3.5012880678450022E-002
 Born           2   9.5675517742761364E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2097649766734770     
 Born           1   3.3647992399355280E-002
 Born           2   8.7313963002861599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9717183931289650     
 Born           1   3.3647992399354801E-002
 Born           2   8.7313963020307659E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2094716543377153     
 Born           1   3.5012880678451382E-002
 Born           2   9.5675517743296770E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9841820704924751     
 Born           1   3.3647992399358895E-002
 Born           2   8.7313963010185981E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9717183931298861     
 Born           1   3.3647992399357229E-002
 Born           2   8.7313963005317412E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5753124409244381     
 Born           1   3.3647992399361636E-002
 Born           2   8.7313963000287974E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9875363329846873     
 Born           1   3.5012880678454358E-002
 Born           2   9.5675517738386527E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.568690343775152     
 Born           1   2.7946807805340743E-002
 Born           2   5.3111112697954098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.090532897499262     
 Born           1   3.5613583001956307E-002
 Born           2   9.9161441758247843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0423901237959865     
 Born           1   3.4189420932895606E-002
 Born           2   9.0378601184094268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6272127994519527     
 Born           1   3.4189420932897820E-002
 Born           2   9.0378601182875747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0882542313873707     
 Born           1   3.4189420932892456E-002
 Born           2   9.0378601187391950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0458641201548602     
 Born           1   3.5613583001946426E-002
 Born           2   9.9161441758862992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3126483511586571     
 Born           1   3.4189420932896772E-002
 Born           2   9.0378601183368869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0882542313866237     
 Born           1   3.4189420932896265E-002
 Born           2   9.0378601183234848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3123500397737882     
 Born           1   3.5613583001949257E-002
 Born           2   9.9161441765802726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0423901237960074     
 Born           1   3.4189420932894954E-002
 Born           2   9.0378601181193526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0882542313875776     
 Born           1   3.4189420932899686E-002
 Born           2   9.0378601174670301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6272127994515602     
 Born           1   3.4189420932900554E-002
 Born           2   9.0378601178982959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0458641201548757     
 Born           1   3.5613583001946947E-002
 Born           2   9.9161441763340367E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   891.74510293908747     
 Born           1   2.7946807805340743E-002
 Born           2   5.3111112697954098E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.090532897499262     
 Born           1   3.5613583001956307E-002
 Born           2   9.9161441758247843E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0423901237959865     
 Born           1   3.4189420932895606E-002
 Born           2   9.0378601184094268E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6272127994519527     
 Born           1   3.4189420932897820E-002
 Born           2   9.0378601182875747E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0882542313873707     
 Born           1   3.4189420932892456E-002
 Born           2   9.0378601187391950E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0458641201548602     
 Born           1   3.5613583001946426E-002
 Born           2   9.9161441758862992E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3126483511586571     
 Born           1   3.4189420932896772E-002
 Born           2   9.0378601183368869E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0882542313866237     
 Born           1   3.4189420932896265E-002
 Born           2   9.0378601183234848E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3123500397737882     
 Born           1   3.5613583001949257E-002
 Born           2   9.9161441765802726E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0423901237960074     
 Born           1   3.4189420932894954E-002
 Born           2   9.0378601181193526E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0882542313875776     
 Born           1   3.4189420932899686E-002
 Born           2   9.0378601174670301E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6272127994515602     
 Born           1   3.4189420932900554E-002
 Born           2   9.0378601178982959E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0458641201548757     
 Born           1   3.5613583001946947E-002
 Born           2   9.9161441763340367E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   55.021941582826109     
 Born           1   2.8109202930262867E-002
 Born           2   5.4205868644862589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.166959748740393     
 Born           1   3.6084345040855045E-002
 Born           2   1.0241878610373379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0900230574828487     
 Born           1   3.4603895167321846E-002
 Born           2   9.3225717656964104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6700782281921152     
 Born           1   3.4603895167319959E-002
 Born           2   9.3225717656316700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1836313619361212     
 Born           1   3.4603895167329687E-002
 Born           2   9.3225717651698162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0936083196459334     
 Born           1   3.6084345040856662E-002
 Born           2   1.0241878609888718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3971298162476415     
 Born           1   3.4603895167317017E-002
 Born           2   9.3225717665187114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1836313619353556     
 Born           1   3.4603895167329153E-002
 Born           2   9.3225717650244856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3968276086272065     
 Born           1   3.6084345040853637E-002
 Born           2   1.0241878611025135E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0900230574828744     
 Born           1   3.4603895167322526E-002
 Born           2   9.3225717653479723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1836313619363370     
 Born           1   3.4603895167323845E-002
 Born           2   9.3225717653637569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6700782281916995     
 Born           1   3.4603895167324809E-002
 Born           2   9.3225717654960485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0936083196459503     
 Born           1   3.6084345040854518E-002
 Born           2   1.0241878609713825E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   873.06506654538725     
 Born           1   2.8109202930262867E-002
 Born           2   5.4205868644862589E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.166959748740393     
 Born           1   3.6084345040855045E-002
 Born           2   1.0241878610373379E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0900230574828487     
 Born           1   3.4603895167321846E-002
 Born           2   9.3225717656964104E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6700782281921152     
 Born           1   3.4603895167319959E-002
 Born           2   9.3225717656316700E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1836313619361212     
 Born           1   3.4603895167329687E-002
 Born           2   9.3225717651698162E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0936083196459334     
 Born           1   3.6084345040856662E-002
 Born           2   1.0241878609888718E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3971298162476415     
 Born           1   3.4603895167317017E-002
 Born           2   9.3225717665187114E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1836313619353556     
 Born           1   3.4603895167329153E-002
 Born           2   9.3225717650244856E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3968276086272065     
 Born           1   3.6084345040853637E-002
 Born           2   1.0241878611025135E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0900230574828744     
 Born           1   3.4603895167322526E-002
 Born           2   9.3225717653479723E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1836313619363370     
 Born           1   3.4603895167323845E-002
 Born           2   9.3225717653637569E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6700782281916995     
 Born           1   3.4603895167324809E-002
 Born           2   9.3225717654960485E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0936083196459503     
 Born           1   3.6084345040854518E-002
 Born           2   1.0241878609713825E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.802449467082432     
 Born           1   2.8062647309773672E-002
 Born           2   5.4923891888064693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.185116399671598     
 Born           1   3.6320465990702502E-002
 Born           2   1.0510239882644672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1179021129191553     
 Born           1   3.4792041276423408E-002
 Born           2   9.5543991132878938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6959322484661157     
 Born           1   3.4792041276419855E-002
 Born           2   9.5543991136882368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2394801533202466     
 Born           1   3.4792041276421187E-002
 Born           2   9.5543991124974508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215780586102211     
 Born           1   3.6320465990718136E-002
 Born           2   1.0510239881387388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4471434357431301     
 Born           1   3.4792041276418918E-002
 Born           2   9.5543991128623336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2394801533194730     
 Born           1   3.4792041276412305E-002
 Born           2   9.5543991124317292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4468393008733855     
 Born           1   3.6320465990718899E-002
 Born           2   1.0510239880833962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1179021129191802     
 Born           1   3.4792041276424636E-002
 Born           2   9.5543991125776330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2394801533204785     
 Born           1   3.4792041276414158E-002
 Born           2   9.5543991131303606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6959322484656827     
 Born           1   3.4792041276416802E-002
 Born           2   9.5543991135439620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215780586102415     
 Born           1   3.6320465990715992E-002
 Born           2   1.0510239881156463E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   849.04455387887390     
 Born           1   2.8062647309773672E-002
 Born           2   5.4923891888064693E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.185116399671598     
 Born           1   3.6320465990702502E-002
 Born           2   1.0510239882644672E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1179021129191553     
 Born           1   3.4792041276423408E-002
 Born           2   9.5543991132878938E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6959322484661157     
 Born           1   3.4792041276419855E-002
 Born           2   9.5543991136882368E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2394801533202466     
 Born           1   3.4792041276421187E-002
 Born           2   9.5543991124974508E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1215780586102211     
 Born           1   3.6320465990718136E-002
 Born           2   1.0510239881387388E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4471434357431301     
 Born           1   3.4792041276418918E-002
 Born           2   9.5543991128623336E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2394801533194730     
 Born           1   3.4792041276412305E-002
 Born           2   9.5543991124317292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4468393008733855     
 Born           1   3.6320465990718899E-002
 Born           2   1.0510239880833962E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1179021129191802     
 Born           1   3.4792041276424636E-002
 Born           2   9.5543991125776330E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2394801533204785     
 Born           1   3.4792041276414158E-002
 Born           2   9.5543991131303606E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6959322484656827     
 Born           1   3.4792041276416802E-002
 Born           2   9.5543991135439620E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1215780586102415     
 Born           1   3.6320465990715992E-002
 Born           2   1.0510239881156463E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.887723797159722     
 Born           1   2.7739628375454496E-002
 Born           2   5.5099344461772794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.028219687948022     
 Born           1   3.6225304403793450E-002
 Born           2   1.0685759013815214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1174183184457522     
 Born           1   3.4662802016702972E-002
 Born           2   9.7015469398661412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6972641703987690     
 Born           1   3.4662802016701633E-002
 Born           2   9.7015469404267821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2385702860998187     
 Born           1   3.4662802016710605E-002
 Born           2   9.7015469405029337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1211519891785149     
 Born           1   3.6225304403791452E-002
 Born           2   1.0685759014035315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4475993681217423     
 Born           1   3.4662802016702278E-002
 Born           2   9.7015469402048974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2385702860990397     
 Born           1   3.4662802016709411E-002
 Born           2   9.7015469401618221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4472960827415102     
 Born           1   3.6225304403790355E-002
 Born           2   1.0685759014118021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1174183184457789     
 Born           1   3.4662802016710390E-002
 Born           2   9.7015469399116776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2385702861000594     
 Born           1   3.4662802016701744E-002
 Born           2   9.7015469416316614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6972641703983213     
 Born           1   3.4662802016697365E-002
 Born           2   9.7015469405713455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1211519891785349     
 Born           1   3.6225304403790515E-002
 Born           2   1.0685759014602205E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   818.73677850985416     
 Born           1   2.7739628375454496E-002
 Born           2   5.5099344461772794E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.028219687948022     
 Born           1   3.6225304403793450E-002
 Born           2   1.0685759013815214E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1174183184457522     
 Born           1   3.4662802016702972E-002
 Born           2   9.7015469398661412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6972641703987690     
 Born           1   3.4662802016701633E-002
 Born           2   9.7015469404267821E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2385702860998187     
 Born           1   3.4662802016710605E-002
 Born           2   9.7015469405029337E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1211519891785149     
 Born           1   3.6225304403791452E-002
 Born           2   1.0685759014035315E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4475993681217423     
 Born           1   3.4662802016702278E-002
 Born           2   9.7015469402048974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2385702860990397     
 Born           1   3.4662802016709411E-002
 Born           2   9.7015469401618221E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4472960827415102     
 Born           1   3.6225304403790355E-002
 Born           2   1.0685759014118021E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1174183184457789     
 Born           1   3.4662802016710390E-002
 Born           2   9.7015469399116776E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2385702861000594     
 Born           1   3.4662802016701744E-002
 Born           2   9.7015469416316614E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6972641703983213     
 Born           1   3.4662802016697365E-002
 Born           2   9.7015469405713455E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1211519891785349     
 Born           1   3.6225304403790515E-002
 Born           2   1.0685759014602205E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.300243924557336     
 Born           1   2.7115109424246740E-002
 Born           2   5.4640645303640695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.591670702203565     
 Born           1   3.5746729469777680E-002
 Born           2   1.0743290435600313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0836974495584628     
 Born           1   3.4168178190417758E-002
 Born           2   9.7417681729081097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6697731985681044     
 Born           1   3.4168178190404574E-002
 Born           2   9.7417681734189668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1711446386999489     
 Born           1   3.4168178190421512E-002
 Born           2   9.7417681731247577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0874472141302047     
 Born           1   3.5746729469779741E-002
 Born           2   1.0743290434729233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3899189735182462     
 Born           1   3.4168178190415267E-002
 Born           2   9.7417681731153604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1711446386991700     
 Born           1   3.4168178190418889E-002
 Born           2   9.7417681733042122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3896197485071236     
 Born           1   3.5746729469788699E-002
 Born           2   1.0743290434472280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0836974495584868     
 Born           1   3.4168178190419715E-002
 Born           2   9.7417681721374981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1711446387001958     
 Born           1   3.4168178190425044E-002
 Born           2   9.7417681726986825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6697731985676496     
 Born           1   3.4168178190424073E-002
 Born           2   9.7417681728297382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0874472141302203     
 Born           1   3.5746729469783980E-002
 Born           2   1.0743290434490092E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   782.49088788279016     
 Born           1   2.7115109424246740E-002
 Born           2   5.4640645303640695E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.591670702203565     
 Born           1   3.5746729469777680E-002
 Born           2   1.0743290435600313E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0836974495584628     
 Born           1   3.4168178190417758E-002
 Born           2   9.7417681729081097E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6697731985681044     
 Born           1   3.4168178190404574E-002
 Born           2   9.7417681734189668E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1711446386999489     
 Born           1   3.4168178190421512E-002
 Born           2   9.7417681731247577E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0874472141302047     
 Born           1   3.5746729469779741E-002
 Born           2   1.0743290434729233E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3899189735182462     
 Born           1   3.4168178190415267E-002
 Born           2   9.7417681731153604E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1711446386991700     
 Born           1   3.4168178190418889E-002
 Born           2   9.7417681733042122E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3896197485071236     
 Born           1   3.5746729469788699E-002
 Born           2   1.0743290434472280E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0836974495584868     
 Born           1   3.4168178190419715E-002
 Born           2   9.7417681721374981E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1711446387001958     
 Born           1   3.4168178190425044E-002
 Born           2   9.7417681726986825E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6697731985676496     
 Born           1   3.4168178190424073E-002
 Born           2   9.7417681728297382E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0874472141302203     
 Born           1   3.5746729469783980E-002
 Born           2   1.0743290434490092E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.468594093470244     
 Born           1   2.6226794023233080E-002
 Born           2   5.3580356155772977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.826117089093399     
 Born           1   3.4907323894624996E-002
 Born           2   1.0678923220333138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0182799805047549     
 Born           1   3.3331723290644572E-002
 Born           2   9.6721543702141453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6147050176325539     
 Born           1   3.3331723290638347E-002
 Born           2   9.6721543709837039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0402829973279228     
 Born           1   3.3331723290645494E-002
 Born           2   9.6721543705757321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0220030452394639     
 Born           1   3.4907323894619244E-002
 Born           2   1.0678923220853096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2767311705148829     
 Born           1   3.3331723290635579E-002
 Born           2   9.6721543713277713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0402829973271537     
 Born           1   3.3331723290641310E-002
 Born           2   9.6721543710571423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2764390248271846     
 Born           1   3.4907323894627480E-002
 Born           2   1.0678923220597760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0182799805047824     
 Born           1   3.3331723290639194E-002
 Born           2   9.6721543708985113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0402829973281706     
 Born           1   3.3331723290633788E-002
 Born           2   9.6721543716005498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6147050176321032     
 Born           1   3.3331723290642441E-002
 Born           2   9.6721543702843663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0220030452394777     
 Born           1   3.4907323894623685E-002
 Born           2   1.0678923220492388E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   742.22922707949533     
 Born           1   2.6226794023233080E-002
 Born           2   5.3580356155772977E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.826117089093399     
 Born           1   3.4907323894624996E-002
 Born           2   1.0678923220333138E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0182799805047549     
 Born           1   3.3331723290644572E-002
 Born           2   9.6721543702141453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6147050176325539     
 Born           1   3.3331723290638347E-002
 Born           2   9.6721543709837039E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0402829973279228     
 Born           1   3.3331723290645494E-002
 Born           2   9.6721543705757321E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0220030452394639     
 Born           1   3.4907323894619244E-002
 Born           2   1.0678923220853096E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2767311705148829     
 Born           1   3.3331723290635579E-002
 Born           2   9.6721543713277713E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0402829973271537     
 Born           1   3.3331723290641310E-002
 Born           2   9.6721543710571423E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2764390248271846     
 Born           1   3.4907323894627480E-002
 Born           2   1.0678923220597760E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0182799805047824     
 Born           1   3.3331723290639194E-002
 Born           2   9.6721543708985113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0402829973281706     
 Born           1   3.3331723290633788E-002
 Born           2   9.6721543716005498E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6147050176321032     
 Born           1   3.3331723290642441E-002
 Born           2   9.6721543702843663E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0220030452394777     
 Born           1   3.4907323894623685E-002
 Born           2   1.0678923220492388E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.463710939657261     
 Born           1   2.5170229018526682E-002
 Born           2   5.2076930331388872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.763405586775679     
 Born           1   3.3806908234782447E-002
 Born           2   1.0513431871059493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294399408058815     
 Born           1   3.2250449388530805E-002
 Born           2   9.5121079525324747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5391504369862128     
 Born           1   3.2250449388527391E-002
 Born           2   9.5121079525568327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8625409343798838     
 Born           1   3.2250449388527724E-002
 Born           2   9.5121079526438657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9331010252001937     
 Born           1   3.3806908234781288E-002
 Born           2   1.0513431871544293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1224462310197145     
 Born           1   3.2250449388522250E-002
 Born           2   9.5121079529895974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8625409343791333     
 Born           1   3.2250449388515491E-002
 Born           2   9.5121079543109729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1221633451806774     
 Born           1   3.3806908234780088E-002
 Born           2   1.0513431871507161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294399408059086     
 Born           1   3.2250449388529487E-002
 Born           2   9.5121079527546657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8625409343801413     
 Born           1   3.2250449388515963E-002
 Born           2   9.5121079545554794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5391504369857598     
 Born           1   3.2250449388532845E-002
 Born           2   9.5121079526308322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9331010252002074     
 Born           1   3.3806908234778790E-002
 Born           2   1.0513431871496317E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   701.03410034762783     
 Born           1   2.5170229018526682E-002
 Born           2   5.2076930331388872E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.763405586775679     
 Born           1   3.3806908234782447E-002
 Born           2   1.0513431871059493E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9294399408058815     
 Born           1   3.2250449388530805E-002
 Born           2   9.5121079525324747E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5391504369862128     
 Born           1   3.2250449388527391E-002
 Born           2   9.5121079525568327E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8625409343798838     
 Born           1   3.2250449388527724E-002
 Born           2   9.5121079526438657E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9331010252001937     
 Born           1   3.3806908234781288E-002
 Born           2   1.0513431871544293E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1224462310197145     
 Born           1   3.2250449388522250E-002
 Born           2   9.5121079529895974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8625409343791333     
 Born           1   3.2250449388515491E-002
 Born           2   9.5121079543109729E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1221633451806774     
 Born           1   3.3806908234780088E-002
 Born           2   1.0513431871507161E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9294399408059086     
 Born           1   3.2250449388529487E-002
 Born           2   9.5121079527546657E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8625409343801413     
 Born           1   3.2250449388515963E-002
 Born           2   9.5121079545554794E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5391504369857598     
 Born           1   3.2250449388532845E-002
 Born           2   9.5121079526308322E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9331010252002074     
 Born           1   3.3806908234778790E-002
 Born           2   1.0513431871496317E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   57.937265965874573     
 Born           1   2.4070076421420287E-002
 Born           2   5.0364370223328971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.490495816789421     
 Born           1   3.2593330782090230E-002
 Born           2   1.0285566420912016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8297378580922379     
 Born           1   3.1066547509131955E-002
 Born           2   9.2971332421985109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4539430934646584     
 Born           1   3.1066547509134616E-002
 Born           2   9.2971332416389975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6630532956434241     
 Born           1   3.1066547509131209E-002
 Born           2   9.2971332421033952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8333154720255411     
 Born           1   3.2593330782085574E-002
 Born           2   1.0285566421574170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9489902619652000     
 Born           1   3.1066547509131293E-002
 Born           2   9.2971332414243295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6630532956426860     
 Born           1   3.1066547509137243E-002
 Born           2   9.2971332413381097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9487175767164615     
 Born           1   3.2593330782088530E-002
 Born           2   1.0285566421829853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8297378580922556     
 Born           1   3.1066547509126415E-002
 Born           2   9.2971332416845597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6630532956436603     
 Born           1   3.1066547509132771E-002
 Born           2   9.2971332416643190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4539430934642024     
 Born           1   3.1066547509132080E-002
 Born           2   9.2971332412495033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8333154720255509     
 Born           1   3.2593330782082479E-002
 Born           2   1.0285566421874591E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   662.24328313155627     
 Born           1   2.4070076421420287E-002
 Born           2   5.0364370223328971E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.490495816789421     
 Born           1   3.2593330782090230E-002
 Born           2   1.0285566420912016E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8297378580922379     
 Born           1   3.1066547509131955E-002
 Born           2   9.2971332421985109E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4539430934646584     
 Born           1   3.1066547509134616E-002
 Born           2   9.2971332416389975E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6630532956434241     
 Born           1   3.1066547509131209E-002
 Born           2   9.2971332421033952E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8333154720255411     
 Born           1   3.2593330782085574E-002
 Born           2   1.0285566421574170E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9489902619652000     
 Born           1   3.1066547509131293E-002
 Born           2   9.2971332414243295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6630532956426860     
 Born           1   3.1066547509137243E-002
 Born           2   9.2971332413381097E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9487175767164615     
 Born           1   3.2593330782088530E-002
 Born           2   1.0285566421829853E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8297378580922556     
 Born           1   3.1066547509126415E-002
 Born           2   9.2971332416845597E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6630532956436603     
 Born           1   3.1066547509132771E-002
 Born           2   9.2971332416643190E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4539430934642024     
 Born           1   3.1066547509132080E-002
 Born           2   9.2971332412495033E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8333154720255509     
 Born           1   3.2593330782082479E-002
 Born           2   1.0285566421874591E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   49.809881300365774     
 Born           1   2.3046168743295639E-002
 Born           2   4.8683769399711966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.116586466537951     
 Born           1   3.1420476240620589E-002
 Born           2   1.0039845865949008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324076529065939     
 Born           1   2.9927215055578261E-002
 Born           2   9.0677375057582471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3705332871904994     
 Born           1   2.9927215055576804E-002
 Born           2   9.0677375060386448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4683036855908513     
 Born           1   2.9927215055576443E-002
 Born           2   9.0677375064774322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358960695477128     
 Born           1   3.1420476240616883E-002
 Born           2   1.0039845866374652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7794909998787194     
 Born           1   2.9927215055576238E-002
 Born           2   9.0677375062513666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4683036855901488     
 Born           1   2.9927215055577275E-002
 Born           2   9.0677375063073724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7792281665793217     
 Born           1   3.1420476240619534E-002
 Born           2   1.0039845866188833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7324076529066166     
 Born           1   2.9927215055578427E-002
 Born           2   9.0677375058699294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4683036855911036     
 Born           1   2.9927215055583434E-002
 Born           2   9.0677375047714401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3705332871900624     
 Born           1   2.9927215055580748E-002
 Born           2   9.0677375057780798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358960695477275     
 Born           1   3.1420476240616918E-002
 Born           2   1.0039845866526129E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   628.61479156973724     
 Born           1   2.3046168743295639E-002
 Born           2   4.8683769399711966E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.116586466537951     
 Born           1   3.1420476240620589E-002
 Born           2   1.0039845865949008E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7324076529065939     
 Born           1   2.9927215055578261E-002
 Born           2   9.0677375057582471E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3705332871904994     
 Born           1   2.9927215055576804E-002
 Born           2   9.0677375060386448E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4683036855908513     
 Born           1   2.9927215055576443E-002
 Born           2   9.0677375064774322E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7358960695477128     
 Born           1   3.1420476240616883E-002
 Born           2   1.0039845866374652E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7794909998787194     
 Born           1   2.9927215055576238E-002
 Born           2   9.0677375062513666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4683036855901488     
 Born           1   2.9927215055577275E-002
 Born           2   9.0677375063073724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7792281665793217     
 Born           1   3.1420476240619534E-002
 Born           2   1.0039845866188833E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7324076529066166     
 Born           1   2.9927215055578427E-002
 Born           2   9.0677375058699294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4683036855911036     
 Born           1   2.9927215055583434E-002
 Born           2   9.0677375047714401E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3705332871900624     
 Born           1   2.9927215055580748E-002
 Born           2   9.0677375057780798E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7358960695477275     
 Born           1   3.1420476240616918E-002
 Born           2   1.0039845866526129E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.933126071137615     
 Born           1   2.2191968035041792E-002
 Born           2   4.7234212124702158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.742962099159383     
 Born           1   3.0416687692445092E-002
 Born           2   9.8160297756863933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6485888646554288     
 Born           1   2.8954702680897101E-002
 Born           2   8.8599389454142611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2985817853308932     
 Born           1   2.8954702680903038E-002
 Born           2   8.8599389451810519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3005852277130838     
 Born           1   2.8954702680906903E-002
 Born           2   8.8599389447451593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6519964017914464     
 Born           1   3.0416687692446969E-002
 Born           2   9.8160297753603100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6334325256853299     
 Born           1   2.8954702680900439E-002
 Born           2   8.8599389450040491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3005852277123955     
 Born           1   2.8954702680906476E-002
 Born           2   8.8599389445583322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6331781209064733     
 Born           1   3.0416687692444294E-002
 Born           2   9.8160297758159785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6485888646554545     
 Born           1   2.8954702680906684E-002
 Born           2   8.8599389448713956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3005852277133219     
 Born           1   2.8954702680906989E-002
 Born           2   8.8599389444936772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2985817853304584     
 Born           1   2.8954702680903617E-002
 Born           2   8.8599389452084388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6519964017914570     
 Born           1   3.0416687692444690E-002
 Born           2   9.8160297756619825E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   601.95632561317927     
 Born           1   2.2191968035041792E-002
 Born           2   4.7234212124702158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.742962099159383     
 Born           1   3.0416687692445092E-002
 Born           2   9.8160297756863933E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6485888646554288     
 Born           1   2.8954702680897101E-002
 Born           2   8.8599389454142611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2985817853308932     
 Born           1   2.8954702680903038E-002
 Born           2   8.8599389451810519E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3005852277130838     
 Born           1   2.8954702680906903E-002
 Born           2   8.8599389447451593E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6519964017914464     
 Born           1   3.0416687692446969E-002
 Born           2   9.8160297753603100E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6334325256853299     
 Born           1   2.8954702680900439E-002
 Born           2   8.8599389450040491E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3005852277123955     
 Born           1   2.8954702680906476E-002
 Born           2   8.8599389445583322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6331781209064733     
 Born           1   3.0416687692444294E-002
 Born           2   9.8160297758159785E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6485888646554545     
 Born           1   2.8954702680906684E-002
 Born           2   8.8599389448713956E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3005852277133219     
 Born           1   2.8954702680906989E-002
 Born           2   8.8599389444936772E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2985817853304584     
 Born           1   2.8954702680903617E-002
 Born           2   8.8599389452084388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6519964017914570     
 Born           1   3.0416687692444690E-002
 Born           2   9.8160297756619825E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   31.898717702185898     
 Born           1   2.1569390786894647E-002
 Born           2   4.6155268270719042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.443614988674698     
 Born           1   2.9672593730213841E-002
 Born           2   9.6438900821370366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862148009872357     
 Born           1   2.8234995342268247E-002
 Born           2   8.7006138712958600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2449833894427753     
 Born           1   2.8234995342268178E-002
 Born           2   8.7006138707332390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1757750421355375     
 Born           1   2.8234995342269174E-002
 Born           2   8.7006138714503127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895602811975031     
 Born           1   2.9672593730212277E-002
 Born           2   9.6438900821948787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5247016523447190     
 Born           1   2.8234995342268962E-002
 Born           2   8.7006138714499943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1757750421348803     
 Born           1   2.8234995342265083E-002
 Born           2   8.7006138711538322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5244534940405359     
 Born           1   2.9672593730217158E-002
 Born           2   9.6438900819965700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862148009872565     
 Born           1   2.8234995342274256E-002
 Born           2   8.7006138710140610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1757750421357915     
 Born           1   2.8234995342267935E-002
 Born           2   8.7006138711216341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2449833894423366     
 Born           1   2.8234995342275315E-002
 Born           2   8.7006138708528929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895602811975156     
 Born           1   2.9672593730212707E-002
 Born           2   9.6438900822642663E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   583.20671932551954     
 Born           1   2.1569390786894647E-002
 Born           2   4.6155268270719042E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.443614988674698     
 Born           1   2.9672593730213841E-002
 Born           2   9.6438900821370366E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5862148009872357     
 Born           1   2.8234995342268247E-002
 Born           2   8.7006138712958600E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2449833894427753     
 Born           1   2.8234995342268178E-002
 Born           2   8.7006138707332390E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1757750421355375     
 Born           1   2.8234995342269174E-002
 Born           2   8.7006138714503127E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5895602811975031     
 Born           1   2.9672593730212277E-002
 Born           2   9.6438900821948787E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5247016523447190     
 Born           1   2.8234995342268962E-002
 Born           2   8.7006138714499943E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1757750421348803     
 Born           1   2.8234995342265083E-002
 Born           2   8.7006138711538322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5244534940405359     
 Born           1   2.9672593730217158E-002
 Born           2   9.6438900819965700E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5862148009872565     
 Born           1   2.8234995342274256E-002
 Born           2   8.7006138710140610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1757750421357915     
 Born           1   2.8234995342267935E-002
 Born           2   8.7006138711216341E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2449833894423366     
 Born           1   2.8234995342275315E-002
 Born           2   8.7006138708528929E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5895602811975156     
 Born           1   2.9672593730212707E-002
 Born           2   9.6438900822642663E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   23.017033487176228     
 Born           1   2.1213726384564594E-002
 Born           2   4.5531331125263569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.264106501005990     
 Born           1   2.9243194864697359E-002
 Born           2   9.5424931678775619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5501402920862013     
 Born           1   2.7820069929554190E-002
 Born           2   8.6069226295667066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2139660523082139     
 Born           1   2.7820069929560078E-002
 Born           2   8.6069226297296473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1035895140211522     
 Born           1   2.7820069929558947E-002
 Born           2   8.6069226293441402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5534492627224536     
 Born           1   2.9243194864697904E-002
 Born           2   9.5424931676120841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4618028289790290     
 Born           1   2.7820069929563897E-002
 Born           2   8.6069226289962062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1035895140204861     
 Born           1   2.7820069929552552E-002
 Born           2   8.6069226291227786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4615582748949176     
 Born           1   2.9243194864688956E-002
 Born           2   9.5424931678938534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5501402920862231     
 Born           1   2.7820069929554554E-002
 Born           2   8.6069226294118513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1035895140213858     
 Born           1   2.7820069929555814E-002
 Born           2   8.6069226290479240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2139660523077951     
 Born           1   2.7820069929552264E-002
 Born           2   8.6069226297857750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5534492627224590     
 Born           1   2.9243194864696263E-002
 Born           2   9.5424931675265474E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   572.73039687089454     
 Born           1   2.1213726384564594E-002
 Born           2   4.5531331125263569E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.264106501005990     
 Born           1   2.9243194864697359E-002
 Born           2   9.5424931678775619E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5501402920862013     
 Born           1   2.7820069929554190E-002
 Born           2   8.6069226295667066E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2139660523082139     
 Born           1   2.7820069929560078E-002
 Born           2   8.6069226297296473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1035895140211522     
 Born           1   2.7820069929558947E-002
 Born           2   8.6069226293441402E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5534492627224536     
 Born           1   2.9243194864697904E-002
 Born           2   9.5424931676120841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4618028289790290     
 Born           1   2.7820069929563897E-002
 Born           2   8.6069226289962062E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1035895140204861     
 Born           1   2.7820069929552552E-002
 Born           2   8.6069226291227786E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4615582748949176     
 Born           1   2.9243194864688956E-002
 Born           2   9.5424931678938534E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5501402920862231     
 Born           1   2.7820069929554554E-002
 Born           2   8.6069226294118513E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1035895140213858     
 Born           1   2.7820069929555814E-002
 Born           2   8.6069226290479240E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2139660523077951     
 Born           1   2.7820069929552264E-002
 Born           2   8.6069226297857750E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5534492627224590     
 Born           1   2.9243194864696263E-002
 Born           2   9.5424931675265474E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.252007295438808     
 Born           1   1.9839577078807243E-002
 Born           2   4.3074815808996713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.524172938267867     
 Born           1   2.7557381163867231E-002
 Born           2   9.1321052264680013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4080305201833396     
 Born           1   2.6193500275201474E-002
 Born           2   8.2286391961891036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0916686057057903     
 Born           1   2.6193500275199594E-002
 Born           2   8.2286391959631003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8192224335363072     
 Born           1   2.6193500275201655E-002
 Born           2   8.2286391959473726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4111919569398346     
 Born           1   2.7557381163863637E-002
 Born           2   9.1321052267985271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2139421355158504     
 Born           1   2.6193500275202487E-002
 Born           2   8.2286391958277092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8192224335356677     
 Born           1   2.6193500275206866E-002
 Born           2   8.2286391956541447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2137117288524282     
 Born           1   2.7557381163865437E-002
 Born           2   9.1321052265405466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4080305201833627     
 Born           1   2.6193500275199528E-002
 Born           2   8.2286391960787210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8192224335365434     
 Born           1   2.6193500275207299E-002
 Born           2   8.2286391959995620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0916686057053835     
 Born           1   2.6193500275202192E-002
 Born           2   8.2286391957986580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4111919569398412     
 Born           1   2.7557381163868029E-002
 Born           2   9.1321052266452155E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   533.72771941300448     
 Born           1   1.9839577078807243E-002
 Born           2   4.3074815808996713E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.524172938267867     
 Born           1   2.7557381163867231E-002
 Born           2   9.1321052264680013E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4080305201833396     
 Born           1   2.6193500275201474E-002
 Born           2   8.2286391961891036E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0916686057057903     
 Born           1   2.6193500275199594E-002
 Born           2   8.2286391959631003E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8192224335363072     
 Born           1   2.6193500275201655E-002
 Born           2   8.2286391959473726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4111919569398346     
 Born           1   2.7557381163863637E-002
 Born           2   9.1321052267985271E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2139421355158504     
 Born           1   2.6193500275202487E-002
 Born           2   8.2286391958277092E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8192224335356677     
 Born           1   2.6193500275206866E-002
 Born           2   8.2286391956541447E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2137117288524282     
 Born           1   2.7557381163865437E-002
 Born           2   9.1321052265405466E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4080305201833627     
 Born           1   2.6193500275199528E-002
 Born           2   8.2286391960787210E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8192224335365434     
 Born           1   2.6193500275207299E-002
 Born           2   8.2286391959995620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0916686057053835     
 Born           1   2.6193500275202192E-002
 Born           2   8.2286391957986580E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4111919569398412     
 Born           1   2.7557381163868029E-002
 Born           2   9.1321052266452155E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.88923941175824     
 Born           1   1.5393976039274957E-002
 Born           2   3.4713858015242180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8460327349245134     
 Born           1   2.1857684626745186E-002
 Born           2   7.6386321975548975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9232672009458875     
 Born           1   2.0715885310593145E-002
 Born           2   6.8595283660523513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6735320793591437     
 Born           1   2.0715885310595337E-002
 Born           2   6.8595283657818035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8491599638993703     
 Born           1   2.0715885310593575E-002
 Born           2   6.8595283659754028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9258928159565121     
 Born           1   2.1857684626745696E-002
 Born           2   7.6386321977071277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3677384065323319     
 Born           1   2.0715885310591289E-002
 Born           2   6.8595283661863858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8491599638988565     
 Born           1   2.0715885310593415E-002
 Born           2   6.8595283659848258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3675558127644409     
 Born           1   2.1857684626742497E-002
 Born           2   7.6386321977506719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9232672009458895     
 Born           1   2.0715885310595133E-002
 Born           2   6.8595283659581924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8491599638995515     
 Born           1   2.0715885310590886E-002
 Born           2   6.8595283662416137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6735320793587816     
 Born           1   2.0715885310595868E-002
 Born           2   6.8595283656805906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9258928159565147     
 Born           1   2.1857684626747486E-002
 Born           2   7.6386321977379434E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   422.07405792150593     
 Born           1   1.5393976039274957E-002
 Born           2   3.4713858015242180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8460327349245134     
 Born           1   2.1857684626745186E-002
 Born           2   7.6386321975548975E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9232672009458875     
 Born           1   2.0715885310593145E-002
 Born           2   6.8595283660523513E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6735320793591437     
 Born           1   2.0715885310595337E-002
 Born           2   6.8595283657818035E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8491599638993703     
 Born           1   2.0715885310593575E-002
 Born           2   6.8595283659754028E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9258928159565121     
 Born           1   2.1857684626745696E-002
 Born           2   7.6386321977071277E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3677384065323319     
 Born           1   2.0715885310591289E-002
 Born           2   6.8595283661863858E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8491599638988565     
 Born           1   2.0715885310593415E-002
 Born           2   6.8595283659848258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3675558127644409     
 Born           1   2.1857684626742497E-002
 Born           2   7.6386321977506719E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9232672009458895     
 Born           1   2.0715885310595133E-002
 Born           2   6.8595283659581924E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8491599638995515     
 Born           1   2.0715885310590886E-002
 Born           2   6.8595283662416137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6735320793587816     
 Born           1   2.0715885310595868E-002
 Born           2   6.8595283656805906E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9258928159565147     
 Born           1   2.1857684626747486E-002
 Born           2   7.6386321977379434E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.609957920634017     
 Born           1   1.1603630693381269E-002
 Born           2   2.7108593639358111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4764694904033044     
 Born           1   1.6730989531268056E-002
 Born           2   6.1905187626475511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4825383130318497     
 Born           1   1.5813269839979258E-002
 Born           2   5.5385443116885286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2923915589070891     
 Born           1   1.5813269839982280E-002
 Born           2   5.5385443119384738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9671810520197597     
 Born           1   1.5813269839980618E-002
 Born           2   5.5385443116183936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4846428028323002     
 Born           1   1.6730989531264961E-002
 Born           2   6.1905187628742957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5976800116240657     
 Born           1   1.5813269839985069E-002
 Born           2   5.5385443118662707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9671810520193573     
 Born           1   1.5813269839979920E-002
 Born           2   5.5385443118476901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5975404171079552     
 Born           1   1.6730989531263243E-002
 Born           2   6.1905187631292025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4825383130318517     
 Born           1   1.5813269839982127E-002
 Born           2   5.5385443120426988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9671810520199240     
 Born           1   1.5813269839981124E-002
 Born           2   5.5385443118421343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2923915589067863     
 Born           1   1.5813269839982037E-002
 Born           2   5.5385443119486971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4846428028323029     
 Born           1   1.6730989531262553E-002
 Born           2   6.1905187629559904E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.12536241812643     
 Born           1   1.1603630693381269E-002
 Born           2   2.7108593639358111E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4764694904033044     
 Born           1   1.6730989531268056E-002
 Born           2   6.1905187626475511E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4825383130318497     
 Born           1   1.5813269839979258E-002
 Born           2   5.5385443116885286E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2923915589070891     
 Born           1   1.5813269839982280E-002
 Born           2   5.5385443119384738E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9671810520197597     
 Born           1   1.5813269839980618E-002
 Born           2   5.5385443116183936E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4846428028323002     
 Born           1   1.6730989531264961E-002
 Born           2   6.1905187628742957E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5976800116240657     
 Born           1   1.5813269839985069E-002
 Born           2   5.5385443118662707E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9671810520193573     
 Born           1   1.5813269839979920E-002
 Born           2   5.5385443118476901E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5975404171079552     
 Born           1   1.6730989531263243E-002
 Born           2   6.1905187631292025E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4825383130318517     
 Born           1   1.5813269839982127E-002
 Born           2   5.5385443120426988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9671810520199240     
 Born           1   1.5813269839981124E-002
 Born           2   5.5385443118421343E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2923915589067863     
 Born           1   1.5813269839982037E-002
 Born           2   5.5385443119486971E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4846428028323029     
 Born           1   1.6730989531262553E-002
 Born           2   6.1905187629559904E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.539029974080826     
 Born           1   1.0871822720584226E-002
 Born           2   2.6231391439802928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6499268408278240     
 Born           1   1.5968552753687373E-002
 Born           2   6.1010846916751885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4234936926028268     
 Born           1   1.5054169839891529E-002
 Born           2   5.4503065624601805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2424699873759357     
 Born           1   1.5054169839893631E-002
 Born           2   5.4503065624274071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8490647565101157     
 Born           1   1.5054169839896336E-002
 Born           2   5.4503065620656583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4255711272173530     
 Born           1   1.5968552753688990E-002
 Born           2   6.1010846919759855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4952743675421747     
 Born           1   1.5054169839893600E-002
 Born           2   5.4503065622214453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8490647565097098     
 Born           1   1.5054169839895585E-002
 Born           2   5.4503065625779553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4951411855607910     
 Born           1   1.5968552753688442E-002
 Born           2   6.1010846915863408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4234936926028376     
 Born           1   1.5054169839894745E-002
 Born           2   5.4503065623422023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8490647565102800     
 Born           1   1.5054169839895123E-002
 Born           2   5.4503065623334921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2424699873756464     
 Born           1   1.5054169839894089E-002
 Born           2   5.4503065622762429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4255711272173568     
 Born           1   1.5968552753687436E-002
 Born           2   6.1010846918474682E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.01825547397550     
 Born           1   1.0871822720584226E-002
 Born           2   2.6231391439802928E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6499268408278240     
 Born           1   1.5968552753687373E-002
 Born           2   6.1010846916751885E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4234936926028268     
 Born           1   1.5054169839891529E-002
 Born           2   5.4503065624601805E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2424699873759357     
 Born           1   1.5054169839893631E-002
 Born           2   5.4503065624274071E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8490647565101157     
 Born           1   1.5054169839896336E-002
 Born           2   5.4503065620656583E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4255711272173530     
 Born           1   1.5968552753688990E-002
 Born           2   6.1010846919759855E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4952743675421747     
 Born           1   1.5054169839893600E-002
 Born           2   5.4503065622214453E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8490647565097098     
 Born           1   1.5054169839895585E-002
 Born           2   5.4503065625779553E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4951411855607910     
 Born           1   1.5968552753688442E-002
 Born           2   6.1010846915863408E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4234936926028376     
 Born           1   1.5054169839894745E-002
 Born           2   5.4503065623422023E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8490647565102800     
 Born           1   1.5054169839895123E-002
 Born           2   5.4503065623334921E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2424699873756464     
 Born           1   1.5054169839894089E-002
 Born           2   5.4503065622762429E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4255711272173568     
 Born           1   1.5968552753687436E-002
 Born           2   6.1010846918474682E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.577583221737314     
 Born           1   1.0880338820015949E-002
 Born           2   2.7660591983761713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0863272650847549     
 Born           1   1.6552559763734143E-002
 Born           2   6.5563188454857089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4888950119603754     
 Born           1   1.5541130840506292E-002
 Born           2   5.8503527192521475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3017007680953845     
 Born           1   1.5541130840506423E-002
 Born           2   5.8503527193353295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9800444391049505     
 Born           1   1.5541130840504369E-002
 Born           2   5.8503527194068049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4911494817655215     
 Born           1   1.6552559763734685E-002
 Born           2   6.5563188453816526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113413730907542     
 Born           1   1.5541130840503670E-002
 Born           2   5.8503527194814116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9800444391045255     
 Born           1   1.5541130840502682E-002
 Born           2   5.8503527196827296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6112033192690340     
 Born           1   1.6552559763734081E-002
 Born           2   6.5563188456615787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4888950119603799     
 Born           1   1.5541130840500426E-002
 Born           2   5.8503527196035740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9800444391051304     
 Born           1   1.5541130840500218E-002
 Born           2   5.8503527196874486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3017007680950456     
 Born           1   1.5541130840503192E-002
 Born           2   5.8503527192268490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4911494817655200     
 Born           1   1.6552559763732405E-002
 Born           2   6.5563188455313104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.79027699451717     
 Born           1   1.0880338820015949E-002
 Born           2   2.7660591983761713E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0863272650847549     
 Born           1   1.6552559763734143E-002
 Born           2   6.5563188454857089E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4888950119603754     
 Born           1   1.5541130840506292E-002
 Born           2   5.8503527192521475E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3017007680953845     
 Born           1   1.5541130840506423E-002
 Born           2   5.8503527193353295E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9800444391049505     
 Born           1   1.5541130840504369E-002
 Born           2   5.8503527194068049E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4911494817655215     
 Born           1   1.6552559763734685E-002
 Born           2   6.5563188453816526E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6113413730907542     
 Born           1   1.5541130840503670E-002
 Born           2   5.8503527194814116E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9800444391045255     
 Born           1   1.5541130840502682E-002
 Born           2   5.8503527196827296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6112033192690340     
 Born           1   1.6552559763734081E-002
 Born           2   6.5563188456615787E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4888950119603799     
 Born           1   1.5541130840500426E-002
 Born           2   5.8503527196035740E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9800444391051304     
 Born           1   1.5541130840500218E-002
 Born           2   5.8503527196874486E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3017007680950456     
 Born           1   1.5541130840503192E-002
 Born           2   5.8503527192268490E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4911494817655200     
 Born           1   1.6552559763732405E-002
 Born           2   6.5563188455313104E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.867766545530237     
 Born           1   1.0895404796894331E-002
 Born           2   2.9209522168334485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7686883194331706     
 Born           1   1.7208389216085890E-002
 Born           2   7.0467494711326783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5614909113192230     
 Born           1   1.6091192545673972E-002
 Born           2   6.2818318617711337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3673143351356787     
 Born           1   1.6091192545674749E-002
 Born           2   6.2818318616542418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1254278629929928     
 Born           1   1.6091192545674014E-002
 Born           2   6.2818318617631404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5639369951842808     
 Born           1   1.7208389216080883E-002
 Born           2   7.0467494715930766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7400894312545652     
 Born           1   1.6091192545673188E-002
 Born           2   6.2818318616521805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1254278629925305     
 Born           1   1.6091192545674149E-002
 Born           2   6.2818318619296197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7399458936372998     
 Born           1   1.7208389216081980E-002
 Born           2   7.0467494715560497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5614909113192350     
 Born           1   1.6091192545674430E-002
 Born           2   6.2818318618093613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1254278629932069     
 Born           1   1.6091192545674707E-002
 Born           2   6.2818318619475212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3673143351353163     
 Born           1   1.6091192545672425E-002
 Born           2   6.2818318625327180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5639369951842734     
 Born           1   1.7208389216083288E-002
 Born           2   7.0467494710766887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.68460239574023     
 Born           1   1.0895404796894331E-002
 Born           2   2.9209522168334485E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7686883194331706     
 Born           1   1.7208389216085890E-002
 Born           2   7.0467494711326783E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5614909113192230     
 Born           1   1.6091192545673972E-002
 Born           2   6.2818318617711337E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3673143351356787     
 Born           1   1.6091192545674749E-002
 Born           2   6.2818318616542418E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1254278629929928     
 Born           1   1.6091192545674014E-002
 Born           2   6.2818318617631404E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5639369951842808     
 Born           1   1.7208389216080883E-002
 Born           2   7.0467494715930766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7400894312545652     
 Born           1   1.6091192545673188E-002
 Born           2   6.2818318616521805E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1254278629925305     
 Born           1   1.6091192545674149E-002
 Born           2   6.2818318619296197E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7399458936372998     
 Born           1   1.7208389216081980E-002
 Born           2   7.0467494715560497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5614909113192350     
 Born           1   1.6091192545674430E-002
 Born           2   6.2818318618093613E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1254278629932069     
 Born           1   1.6091192545674707E-002
 Born           2   6.2818318619475212E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3673143351353163     
 Born           1   1.6091192545672425E-002
 Born           2   6.2818318625327180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5639369951842734     
 Born           1   1.7208389216083288E-002
 Born           2   7.0467494710766887E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   51.886999403854354     
 Born           1   1.0917196969281737E-002
 Born           2   3.0800535587111035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.642817503091386     
 Born           1   1.7906309481973057E-002
 Born           2   7.5493342872113897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6378995418997648     
 Born           1   1.6679865986519989E-002
 Born           2   6.7244469845157310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4362441454945065     
 Born           1   1.6679865986520537E-002
 Born           2   6.7244469842125677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2784420137087538     
 Born           1   1.6679865986521551E-002
 Born           2   6.7244469850486299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6405425025431488     
 Born           1   1.7906309481973911E-002
 Born           2   7.5493342869046486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8755142736045940     
 Born           1   1.6679865986520985E-002
 Born           2   6.7244469844471389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2784420137082733     
 Born           1   1.6679865986516426E-002
 Born           2   6.7244469845709412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8753648896089841     
 Born           1   1.7906309481974747E-002
 Born           2   7.5493342872352449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6378995418997759     
 Born           1   1.6679865986519424E-002
 Born           2   6.7244469848132482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2784420137089829     
 Born           1   1.6679865986520423E-002
 Born           2   6.7244469842549017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4362441454941028     
 Born           1   1.6679865986520243E-002
 Born           2   6.7244469851344038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6405425025431566     
 Born           1   1.7906309481970552E-002
 Born           2   7.5493342873746204E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.04370204507239     
 Born           1   1.0917196969281737E-002
 Born           2   3.0800535587111035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.642817503091386     
 Born           1   1.7906309481973057E-002
 Born           2   7.5493342872113897E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6378995418997648     
 Born           1   1.6679865986519989E-002
 Born           2   6.7244469845157310E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4362441454945065     
 Born           1   1.6679865986520537E-002
 Born           2   6.7244469842125677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2784420137087538     
 Born           1   1.6679865986521551E-002
 Born           2   6.7244469850486299E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6405425025431488     
 Born           1   1.7906309481973911E-002
 Born           2   7.5493342869046486E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8755142736045940     
 Born           1   1.6679865986520985E-002
 Born           2   6.7244469844471389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2784420137082733     
 Born           1   1.6679865986516426E-002
 Born           2   6.7244469845709412E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8753648896089841     
 Born           1   1.7906309481974747E-002
 Born           2   7.5493342872352449E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6378995418997759     
 Born           1   1.6679865986519424E-002
 Born           2   6.7244469848132482E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2784420137089829     
 Born           1   1.6679865986520423E-002
 Born           2   6.7244469842549017E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4362441454941028     
 Born           1   1.6679865986520243E-002
 Born           2   6.7244469851344038E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6405425025431566     
 Born           1   1.7906309481970552E-002
 Born           2   7.5493342873746204E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.297725025337591     
 Born           1   1.0944122476121173E-002
 Born           2   3.2295289911833196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.558592954273333     
 Born           1   1.8584820556835312E-002
 Born           2   8.0220851578473158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7114405090512417     
 Born           1   1.7255189224250421E-002
 Born           2   7.1411308441754110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024755011424415     
 Born           1   1.7255189224258335E-002
 Born           2   7.1411308432511313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4257093047011007     
 Born           1   1.7255189224250594E-002
 Born           2   7.1411308442224735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7142688134771071     
 Born           1   1.8584820556845391E-002
 Born           2   8.0220851572836147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0057833726751060     
 Born           1   1.7255189224245050E-002
 Born           2   7.1411308444932137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4257093047005700     
 Born           1   1.7255189224249349E-002
 Born           2   7.1411308442253155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0056282975061452     
 Born           1   1.8584820556839760E-002
 Born           2   8.0220851576633131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7114405090512419     
 Born           1   1.7255189224251080E-002
 Born           2   7.1411308441395862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4257093047013334     
 Born           1   1.7255189224259299E-002
 Born           2   7.1411308433971436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024755011419904     
 Born           1   1.7255189224252433E-002
 Born           2   7.1411308439929465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7142688134771147     
 Born           1   1.8584820556838973E-002
 Born           2   8.0220851576867739E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.71640903503618     
 Born           1   1.0944122476121173E-002
 Born           2   3.2295289911833196E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.558592954273333     
 Born           1   1.8584820556835312E-002
 Born           2   8.0220851578473158E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7114405090512417     
 Born           1   1.7255189224250421E-002
 Born           2   7.1411308441754110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5024755011424415     
 Born           1   1.7255189224258335E-002
 Born           2   7.1411308432511313E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4257093047011007     
 Born           1   1.7255189224250594E-002
 Born           2   7.1411308442224735E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7142688134771071     
 Born           1   1.8584820556845391E-002
 Born           2   8.0220851572836147E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0057833726751060     
 Born           1   1.7255189224245050E-002
 Born           2   7.1411308444932137E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4257093047005700     
 Born           1   1.7255189224249349E-002
 Born           2   7.1411308442253155E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0056282975061452     
 Born           1   1.8584820556839760E-002
 Born           2   8.0220851576633131E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7114405090512419     
 Born           1   1.7255189224251080E-002
 Born           2   7.1411308441395862E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4257093047013334     
 Born           1   1.7255189224259299E-002
 Born           2   7.1411308433971436E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5024755011419904     
 Born           1   1.7255189224252433E-002
 Born           2   7.1411308439929465E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7142688134771147     
 Born           1   1.8584820556838973E-002
 Born           2   8.0220851576867739E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.391589680274947     
 Born           1   1.0971824456154900E-002
 Born           2   3.3496062016218352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.246065533129089     
 Born           1   1.9147766470234379E-002
 Born           2   8.4034745547687120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7719145680204342     
 Born           1   1.7734850026527305E-002
 Born           2   7.4775052256374508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5568589898182223     
 Born           1   1.7734850026530549E-002
 Born           2   7.4775052254579571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5468068623185438     
 Born           1   1.7734850026530996E-002
 Born           2   7.4775052253193947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7748923013408688     
 Born           1   1.9147766470238227E-002
 Born           2   8.4034745548012814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1128535424787032     
 Born           1   1.7734850026521452E-002
 Born           2   7.4775052257486317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5468068623179776     
 Born           1   1.7734850026529678E-002
 Born           2   7.4775052255909345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1126937416532510     
 Born           1   1.9147766470236048E-002
 Born           2   8.4034745553625701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7719145680204573     
 Born           1   1.7734850026528633E-002
 Born           2   7.4775052259779554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5468068623188036     
 Born           1   1.7734850026532509E-002
 Born           2   7.4775052250369695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5568589898177561     
 Born           1   1.7734850026534962E-002
 Born           2   7.4775052251307205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7748923013408611     
 Born           1   1.9147766470235812E-002
 Born           2   8.4034745555518773E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   263.72168713393080     
 Born           1   1.0971824456154900E-002
 Born           2   3.3496062016218352E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.246065533129089     
 Born           1   1.9147766470234379E-002
 Born           2   8.4034745547687120E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7719145680204342     
 Born           1   1.7734850026527305E-002
 Born           2   7.4775052256374508E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5568589898182223     
 Born           1   1.7734850026530549E-002
 Born           2   7.4775052254579571E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5468068623185438     
 Born           1   1.7734850026530996E-002
 Born           2   7.4775052253193947E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7748923013408688     
 Born           1   1.9147766470238227E-002
 Born           2   8.4034745548012814E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1128535424787032     
 Born           1   1.7734850026521452E-002
 Born           2   7.4775052257486317E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5468068623179776     
 Born           1   1.7734850026529678E-002
 Born           2   7.4775052255909345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1126937416532510     
 Born           1   1.9147766470236048E-002
 Born           2   8.4034745553625701E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7719145680204573     
 Born           1   1.7734850026528633E-002
 Born           2   7.4775052259779554E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5468068623188036     
 Born           1   1.7734850026532509E-002
 Born           2   7.4775052250369695E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5568589898177561     
 Born           1   1.7734850026534962E-002
 Born           2   7.4775052251307205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7748923013408611     
 Born           1   1.9147766470235812E-002
 Born           2   8.4034745555518773E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.108457833996155     
 Born           1   1.0993180713014188E-002
 Born           2   3.4185616927460044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.358426584005773     
 Born           1   1.9482554731272871E-002
 Born           2   8.6242792505222856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8075583384626501     
 Born           1   1.8021639216900000E-002
 Born           2   7.6723489029151921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5888660583994363     
 Born           1   1.8021639216905628E-002
 Born           2   7.6723489031078752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6181807099099155     
 Born           1   1.8021639216903113E-002
 Born           2   7.6723489028710705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8106223722695118     
 Born           1   1.9482554731269724E-002
 Born           2   8.6242792500716939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1759303793113332     
 Born           1   1.8021639216897884E-002
 Born           2   7.6723489038569545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6181807099093306     
 Born           1   1.8021639216903050E-002
 Born           2   7.6723489035225323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1757677671279958     
 Born           1   1.9482554731268486E-002
 Born           2   8.6242792499273906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8075583384626590     
 Born           1   1.8021639216902859E-002
 Born           2   7.6723489032224577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6181807099101948     
 Born           1   1.8021639216899255E-002
 Born           2   7.6723489030551260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5888660583989362     
 Born           1   1.8021639216895317E-002
 Born           2   7.6723489038602857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8106223722695072     
 Born           1   1.9482554731273433E-002
 Born           2   8.6242792500601918E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.20453543329120     
 Born           1   1.0993180713014188E-002
 Born           2   3.4185616927460044E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.358426584005773     
 Born           1   1.9482554731272871E-002
 Born           2   8.6242792505222856E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8075583384626501     
 Born           1   1.8021639216900000E-002
 Born           2   7.6723489029151921E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5888660583994363     
 Born           1   1.8021639216905628E-002
 Born           2   7.6723489031078752E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6181807099099155     
 Born           1   1.8021639216903113E-002
 Born           2   7.6723489028710705E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8106223722695118     
 Born           1   1.9482554731269724E-002
 Born           2   8.6242792500716939E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1759303793113332     
 Born           1   1.8021639216897884E-002
 Born           2   7.6723489038569545E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6181807099093306     
 Born           1   1.8021639216903050E-002
 Born           2   7.6723489035225323E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1757677671279958     
 Born           1   1.9482554731268486E-002
 Born           2   8.6242792499273906E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8075583384626590     
 Born           1   1.8021639216902859E-002
 Born           2   7.6723489032224577E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6181807099101948     
 Born           1   1.8021639216899255E-002
 Born           2   7.6723489030551260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5888660583989362     
 Born           1   1.8021639216895317E-002
 Born           2   7.6723489038602857E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8106223722695072     
 Born           1   1.9482554731273433E-002
 Born           2   8.6242792500601918E-005
 end RHOVAL
10.11.2023 12:12:22:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71536020
          p =  0.73700852
          d =  9.55974704
          ns   9.55974704
          -------------------
          TOT 11.00737808
   ==========================
      2   s =  0.71004588
          p =  0.69645317
          d =  9.54667133
          ns   9.54667133
          -------------------
          TOT 10.94847398
   ==========================
      3   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
      4   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
      5   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
      6   s =  0.71004588
          p =  0.69645317
          d =  9.54667133
          ns   9.54667133
          -------------------
          TOT 10.94847398
   ==========================
      7   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
      8   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
      9   s =  0.71004588
          p =  0.69645317
          d =  9.54667133
          ns   9.54667133
          -------------------
          TOT 10.94847398
   ==========================
     10   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
     11   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
     12   s =  0.71006780
          p =  0.69645669
          d =  9.54667277
          ns   9.54667277
          -------------------
          TOT 10.94849925
   ==========================
     13   s =  0.71004588
          p =  0.69645317
          d =  9.54667133
          ns   9.54667133
          -------------------
          TOT 10.94847398

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

10.11.2023 12:12:22:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:22:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =     0.007378

  Atom    2 charge in wigner seitz cell =   28.948474
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051526

  Atom    3 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom    4 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom    5 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom    6 charge in wigner seitz cell =   28.948474
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051526

  Atom    7 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom    8 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom    9 charge in wigner seitz cell =   28.948474
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051526

  Atom   10 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom   11 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom   12 charge in wigner seitz cell =   28.948499
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051501

  Atom   13 charge in wigner seitz cell =   28.948474
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.051526

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:22:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:22:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:22:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:23:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.1663D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.7698D-02
      rms-error for atom  2 :v+ + v- =  2.0258D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.7303D-02
      rms-error for atom  3 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.7307D-02
      rms-error for atom  4 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.7307D-02
      rms-error for atom  5 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.7307D-02
      rms-error for atom  6 :v+ + v- =  2.0258D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.7303D-02
      rms-error for atom  7 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.7307D-02
      rms-error for atom  8 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.7307D-02
      rms-error for atom  9 :v+ + v- =  2.0258D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.7303D-02
      rms-error for atom 10 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.7307D-02
      rms-error for atom 11 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.7307D-02
      rms-error for atom 12 :v+ + v- =  2.0261D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.7307D-02
      rms-error for atom 13 :v+ + v- =  2.0258D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.7303D-02
      ITERATION  11 average rms-error : v+ + v- =  6.0848D-02
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.2250325244232867E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   5.2678790684489234E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.1802467266462959E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.8886669457701579E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1163441366019353E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.3604330540686808E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.2323360697505137E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.2888371091446039E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.6522850887938111E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3845367790949487E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.1462885965583048E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.0889756640073669E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.5087302278274244E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.6130766672756988E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.8528340923571553E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   3.0907289061013131E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.4125335640289680E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.7446822991391341E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.0401474540813417E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.3969355112707429E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.1040927926105665E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   3.0758131674486205E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.8376592399302719E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.5823654627764836E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.1493774118899914E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.1589987914731466E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.4732605837295306E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.1330099017805165E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.9228337367073861E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.0416336087864621E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.9228337367064813E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.2470679801341861E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.0600347526202464E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.9168680307344812E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.3173115149984102E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.7477931233415067E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.8535744070988512E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.1687582578247172E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   8.1345900569324614E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.8759772434627059E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   6.9963966568471740E-018
 cutting pot. ispin           1 iatom           3 ilm           6 rms   7.0571196705087434E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.0849435484516636E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.2985803017077638E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.8070868550045725E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.1218923219309027E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.0679683006334345E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.9543586824923637E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.3793949162927103E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.2489212686002418E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.0366226461313886E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.1604002458123353E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4493214201276105E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.6449234111075762E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.6348180601531049E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4915345936070045E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.2292001020656725E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.8911770772006663E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.8442946303471352E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.0849435484519834E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.6821368681513352E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.2985803017088231E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.2489212686002965E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.1532731510542263E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.9543586824920194E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.8106078844940044E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.3793949162963229E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.5816923674548262E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   5.4217639205057872E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.2292001020630522E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3741817344415410E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.6348180607973629E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.2316277104581611E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4915345936073542E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   7.5359797561410226E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.7150723601636267E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.8973233600245572E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.5252938959665537E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.0849435484533511E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.2985803017079210E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.4090517138702092E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.3821538776103680E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.3419506706675544E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.9543586824930581E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.3793949162926425E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.2489212686009541E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   8.8732858002511750E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.0329228871919325E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.0907614756156165E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.9146907923696833E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.6348180601530019E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4915345936070392E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.2292001020657175E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.5791416497468858E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.6727848749974270E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.1493774118908382E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.7628201751507125E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.2957195893439606E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.6020093062908071E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.9228337367073471E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.6468935690606522E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.9228337367071394E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.7528718674454791E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.0812373741187568E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   6.9276372209984417E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.3173115149984547E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.1941305199846943E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.3399669029050001E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.9148452026981283E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.8704710812344555E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.6034621202663437E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.5340704784697573E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.0849435484524643E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.6586470381227301E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.2985803017083352E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.2489212686003979E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.4146495203443503E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.9543586824922439E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.7088067370097328E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.3793949162964784E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.2137495333410365E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.5087382844283572E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.2292001020630747E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.0046425643663343E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.6348180607974950E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.3449977097484757E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4915345936072533E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   8.1448934942301648E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.0774450585549843E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.8948361664682953E-018
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.0849435484515703E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2559751678094489E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.2985803017087645E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.2489212686001512E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.9344706256232139E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.9543586824919408E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.5624687694197731E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.3793949162960231E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.8446788960408919E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   8.2285818259774232E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.2292001020630490E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.3765385534687734E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.6348180607973771E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.3889707051835061E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4915345936073176E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.8920395521217099E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.1011838679316300E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5989598951360552E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.1493774118908545E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.8585745524796088E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.1801891268219851E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   6.3283735810960011E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.9228337367078680E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.3113815068402827E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.9228337367065198E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.1577303692227496E-019
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.0616754569339108E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   6.1987019852219957E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.3173115149984289E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.0662971648809063E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.8378098448816816E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.3765364371599197E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   6.9699774031872088E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.1389613314652081E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   5.6629534239290908E-018
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.6964838269501890E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.0849435484510835E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.2985803017079622E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.7651188868507844E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.6171898115657428E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   8.6165674995359115E-018
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.9543586824922807E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.3793949162924252E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.2489212686002190E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.1816890536536948E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.8315071370084152E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4038495609316344E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.1005209941116240E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.6348180601529287E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4915345936070094E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.2292001020656828E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1733319684907607E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.9497842154699881E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.0849435484523548E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.3953640838189362E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.2985803017084642E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.2489212686002824E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.7285323059657252E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.9543586824920422E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.9641682548613474E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.3793949162960215E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.7972671733039575E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   7.8333721723142194E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.2292001020630506E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.5860555472254649E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.6348180607974110E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.2759218073882019E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4915345936072474E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.6298244822293497E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.1849271446170334E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.4540991223283583E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.9502896574273392E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.0849435484532086E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.2985803017082528E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.2585065273083357E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.7396744864198126E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.7667155965677596E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.9543586824929616E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.3793949162924262E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.2489212686008522E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.4853557274026262E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.0207068411549266E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.7042096304720714E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.7872961578427385E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.6348180601529023E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4915345936070956E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.2292001020657045E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.2521017459344769E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.6455334129259103E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.1493774118919300E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.6490386138097248E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.2058427306066897E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.9628691054067710E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.9228337367076940E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.0846649992650684E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.9228337367072029E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0505379526813189E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.0706509966924218E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   7.2769717147267828E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.3173115149984712E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.2284955338157881E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   7.3782446642844947E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   5.8967036546691181E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.7275664334685860E-017
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.24121637 p =  -429.75666982

       valence  contribution :  s =    -0.28851171 p =    -0.20204122
                                d =    -1.88323484
                                ns      0.00163684
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.37003712
                                   band energy per atom :   -2.3721509324

     coulomb  contribution :   0   1425.26789326  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00008727
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.26798054

     ex.-cor. contribution :   0   -130.20196458  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00235915
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.19960543

     eff. pot. contribution     :  -2703.16157942
     total double counting contribution                 :  -1408.09320431

   Total contribution of atom  1 = -3309.46324144
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20746631 p =  -429.68358866

       valence  contribution :  s =    -0.27474525 p =    -0.18697744
                                d =    -1.80563362
                                ns      0.00163310
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15677817
                                   band energy per atom :   -2.2657232040

     coulomb  contribution :   0   1424.15943380  1     -0.00013585
                               2      0.00000299  3     -0.00000021
                               4      0.00006727
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15936800

     ex.-cor. contribution :   0   -130.15300995  1     -0.00005495
                               2     -0.00000441  3     -0.00000034
                               4      0.00230519
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15076446

     eff. pot. contribution     :  -2702.26805536
     total double counting contribution                 :  -1408.25945182

   Total contribution of atom  2 = -3309.41623000
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom  3 = -3309.41625871
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom  4 = -3309.41625871
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom  5 = -3309.41625871
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20746631 p =  -429.68358866

       valence  contribution :  s =    -0.27474525 p =    -0.18697744
                                d =    -1.80563362
                                ns      0.00163310
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15677817
                                   band energy per atom :   -2.2657232040

     coulomb  contribution :   0   1424.15943380  1     -0.00013585
                               2      0.00000299  3     -0.00000021
                               4      0.00006727
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15936800

     ex.-cor. contribution :   0   -130.15300995  1     -0.00005495
                               2     -0.00000441  3     -0.00000034
                               4      0.00230519
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15076446

     eff. pot. contribution     :  -2702.26805536
     total double counting contribution                 :  -1408.25945182

   Total contribution of atom  6 = -3309.41623000
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom  7 = -3309.41625871
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom  8 = -3309.41625871
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20746631 p =  -429.68358866

       valence  contribution :  s =    -0.27474525 p =    -0.18697744
                                d =    -1.80563362
                                ns      0.00163310
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15677817
                                   band energy per atom :   -2.2657232040

     coulomb  contribution :   0   1424.15943380  1     -0.00013585
                               2      0.00000299  3     -0.00000021
                               4      0.00006727
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15936800

     ex.-cor. contribution :   0   -130.15300995  1     -0.00005495
                               2     -0.00000441  3     -0.00000034
                               4      0.00230519
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15076446

     eff. pot. contribution     :  -2702.26805536
     total double counting contribution                 :  -1408.25945182

   Total contribution of atom  9 = -3309.41623000
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom 10 = -3309.41625871
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom 11 = -3309.41625871
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20747168 p =  -429.68359931

       valence  contribution :  s =    -0.27475400 p =    -0.18697966
                                d =    -1.80564541
                                ns      0.00163387
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15681619
                                   band energy per atom :   -2.2657452001

     coulomb  contribution :   0   1424.15994507  1     -0.00013615
                               2      0.00000282  3     -0.00000011
                               4      0.00006738
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15987902

     ex.-cor. contribution :   0   -130.15302981  1     -0.00005521
                               2     -0.00000433  3     -0.00000027
                               4      0.00230597
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15078365

     eff. pot. contribution     :  -2702.26853788
     total double counting contribution                 :  -1408.25944252

   Total contribution of atom 12 = -3309.41625871
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.20746631 p =  -429.68358866

       valence  contribution :  s =    -0.27474525 p =    -0.18697744
                                d =    -1.80563362
                                ns      0.00163310
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.15677817
                                   band energy per atom :   -2.2657232040

     coulomb  contribution :   0   1424.15943380  1     -0.00013585
                               2      0.00000299  3     -0.00000021
                               4      0.00006727
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.15936800

     ex.-cor. contribution :   0   -130.15300995  1     -0.00005495
                               2     -0.00000441  3     -0.00000034
                               4      0.00230519
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15076446

     eff. pot. contribution     :  -2702.26805536
     total double counting contribution                 :  -1408.25945182

   Total contribution of atom 13 = -3309.41623000
                                   sum of band energies :  -29.5610053494
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45823108
                                eV  :  -585354.96220040
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:23:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           12
10.11.2023 12:12:23:  >>>>>>>>>>>>>>>>>>>>>  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   1062.4372988853640     
 Born           1   2.5966494102059944E-002
 Born           2   4.3216715549954427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2375579462311652     
 Born           1   3.1731792218202666E-002
 Born           2   7.3615563979067853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737970715067642     
 Born           1   3.0689701065159572E-002
 Born           2   6.7843739610478460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737277321436130     
 Born           1   3.0689701065153393E-002
 Born           2   6.7843739626909761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7457939198289383     
 Born           1   3.0689701065160200E-002
 Born           2   6.7843739612291883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737975565987766     
 Born           1   3.1731792218195297E-002
 Born           2   7.3615563981547057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7475248036503555     
 Born           1   3.0689701065144549E-002
 Born           2   6.7843739632682839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7474537479925285     
 Born           1   3.0689701065152543E-002
 Born           2   6.7843739629167219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7475235724471885     
 Born           1   3.1731792218199897E-002
 Born           2   7.3615563972961138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737970715068006     
 Born           1   3.0689701065151176E-002
 Born           2   6.7843739626909680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7457939198287491     
 Born           1   3.0689701065149764E-002
 Born           2   6.7843739630721436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737277321435397     
 Born           1   3.0689701065147769E-002
 Born           2   6.7843739629315199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8737975565988090     
 Born           1   3.1731792218193486E-002
 Born           2   7.3615563980547707E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0941792270730     
 Born           1   2.5966494102059944E-002
 Born           2   4.3216715549954427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6462439274568519     
 Born           1   3.1731792218202666E-002
 Born           2   7.3615563979067853E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8737970715067642     
 Born           1   3.0689701065159572E-002
 Born           2   6.7843739610478460E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8737277321436130     
 Born           1   3.0689701065153393E-002
 Born           2   6.7843739626909761E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7457939198289383     
 Born           1   3.0689701065160200E-002
 Born           2   6.7843739612291883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8737975565987766     
 Born           1   3.1731792218195297E-002
 Born           2   7.3615563981547057E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7475248036503555     
 Born           1   3.0689701065144549E-002
 Born           2   6.7843739632682839E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7474537479925285     
 Born           1   3.0689701065152543E-002
 Born           2   6.7843739629167219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7475235724471885     
 Born           1   3.1731792218199897E-002
 Born           2   7.3615563972961138E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8737970715068006     
 Born           1   3.0689701065151176E-002
 Born           2   6.7843739626909680E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7457939198287491     
 Born           1   3.0689701065149764E-002
 Born           2   6.7843739630721436E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8737277321435397     
 Born           1   3.0689701065147769E-002
 Born           2   6.7843739629315199E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8737975565988090     
 Born           1   3.1731792218193486E-002
 Born           2   7.3615563980547707E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.258302770183548     
 Born           1   2.5777429600141302E-002
 Born           2   4.2792261584861010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1505783557762213     
 Born           1   3.1486039547011450E-002
 Born           2   7.2867045768590529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670742028574181     
 Born           1   3.0455187786648734E-002
 Born           2   6.7156666446033849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670049768197239     
 Born           1   3.0455187786646003E-002
 Born           2   6.7156666441736560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7323523287195330     
 Born           1   3.0455187786632081E-002
 Born           2   6.7156666445147825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670746882365470     
 Born           1   3.1486039547014150E-002
 Born           2   7.2867045761586407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7340791796769750     
 Born           1   3.0455187786634721E-002
 Born           2   6.7156666451633482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7340082407451805     
 Born           1   3.0455187786641039E-002
 Born           2   6.7156666443512157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7340779521507024     
 Born           1   3.1486039547010625E-002
 Born           2   7.2867045766608607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670742028574541     
 Born           1   3.0455187786643891E-002
 Born           2   6.7156666443667442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7323523287193403     
 Born           1   3.0455187786649802E-002
 Born           2   6.7156666436347004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670049768196466     
 Born           1   3.0455187786638714E-002
 Born           2   6.7156666452379522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8670746882365785     
 Born           1   3.1486039547014420E-002
 Born           2   7.2867045766830110E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0300509464882     
 Born           1   2.5777429600141302E-002
 Born           2   4.2792261584861010E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5552250745395799     
 Born           1   3.1486039547011450E-002
 Born           2   7.2867045768590529E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8670742028574181     
 Born           1   3.0455187786648734E-002
 Born           2   6.7156666446033849E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8670049768197239     
 Born           1   3.0455187786646003E-002
 Born           2   6.7156666441736560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7323523287195330     
 Born           1   3.0455187786632081E-002
 Born           2   6.7156666445147825E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8670746882365470     
 Born           1   3.1486039547014150E-002
 Born           2   7.2867045761586407E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7340791796769750     
 Born           1   3.0455187786634721E-002
 Born           2   6.7156666451633482E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7340082407451805     
 Born           1   3.0455187786641039E-002
 Born           2   6.7156666443512157E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7340779521507024     
 Born           1   3.1486039547010625E-002
 Born           2   7.2867045766608607E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8670742028574541     
 Born           1   3.0455187786643891E-002
 Born           2   6.7156666443667442E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7323523287193403     
 Born           1   3.0455187786649802E-002
 Born           2   6.7156666436347004E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8670049768196466     
 Born           1   3.0455187786638714E-002
 Born           2   6.7156666452379522E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8670746882365785     
 Born           1   3.1486039547014420E-002
 Born           2   7.2867045766830110E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.719351447683991     
 Born           1   2.5399846070833447E-002
 Born           2   4.1978507376334174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9707706189531580     
 Born           1   3.0989976845201349E-002
 Born           2   7.1382034246555490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8536102987787459     
 Born           1   2.9982735767671732E-002
 Born           2   6.5799913779956539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8535413245953229     
 Born           1   2.9982735767672918E-002
 Born           2   6.5799913778917169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7054328619210759     
 Born           1   2.9982735767677633E-002
 Born           2   6.5799913775821121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8536108044063067     
 Born           1   3.0989976845204169E-002
 Born           2   7.1382034245091655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7071516233735835     
 Born           1   2.9982735767678660E-002
 Born           2   6.5799913778740864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7070809229269308     
 Born           1   2.9982735767678126E-002
 Born           2   6.5799913783763390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7071504027020143     
 Born           1   3.0989976845198462E-002
 Born           2   7.1382034244824765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8536102987787815     
 Born           1   2.9982735767670660E-002
 Born           2   6.5799913775874464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7054328619208849     
 Born           1   2.9982735767674507E-002
 Born           2   6.5799913782113817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8535413245952510     
 Born           1   2.9982735767672429E-002
 Born           2   6.5799913778974550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8536108044063395     
 Born           1   3.0989976845203222E-002
 Born           2   7.1382034247961457E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4158677541736     
 Born           1   2.5399846070833447E-002
 Born           2   4.1978507376334174E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3671753060966561     
 Born           1   3.0989976845201349E-002
 Born           2   7.1382034246555490E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8536102987787459     
 Born           1   2.9982735767671732E-002
 Born           2   6.5799913779956539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8535413245953229     
 Born           1   2.9982735767672918E-002
 Born           2   6.5799913778917169E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7054328619210759     
 Born           1   2.9982735767677633E-002
 Born           2   6.5799913775821121E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8536108044063067     
 Born           1   3.0989976845204169E-002
 Born           2   7.1382034245091655E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7071516233735835     
 Born           1   2.9982735767678660E-002
 Born           2   6.5799913778740864E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7070809229269308     
 Born           1   2.9982735767678126E-002
 Born           2   6.5799913783763390E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7071504027020143     
 Born           1   3.0989976845198462E-002
 Born           2   7.1382034244824765E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8536102987787815     
 Born           1   2.9982735767670660E-002
 Born           2   6.5799913775874464E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7054328619208849     
 Born           1   2.9982735767674507E-002
 Born           2   6.5799913782113817E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8535413245952510     
 Born           1   2.9982735767672429E-002
 Born           2   6.5799913778974550E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8536108044063395     
 Born           1   3.0989976845203222E-002
 Born           2   7.1382034247961457E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.495434733338222     
 Born           1   2.5259372094349884E-002
 Born           2   4.1687655160477718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9097181338920910     
 Born           1   3.0807092683453541E-002
 Born           2   7.0856323284684776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469101290443555     
 Born           1   2.9808231820606729E-002
 Born           2   6.5318979597684274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8468413089118538     
 Born           1   2.9808231820615642E-002
 Born           2   6.5318979587306142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6920366566572715     
 Born           1   2.9808231820609123E-002
 Born           2   6.5318979592402976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469107238112366     
 Born           1   3.0807092683454718E-002
 Born           2   7.0856323289179932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6937514379555969     
 Born           1   2.9808231820609210E-002
 Born           2   6.5318979597629725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6936808055858164     
 Born           1   2.9808231820598774E-002
 Born           2   6.5318979598777164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6937502204396031     
 Born           1   3.0807092683453947E-002
 Born           2   7.0856323292766947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469101290443914     
 Born           1   2.9808231820610206E-002
 Born           2   6.5318979602358460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6920366566570797     
 Born           1   2.9808231820608003E-002
 Born           2   6.5318979595317325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8468413089117797     
 Born           1   2.9808231820618966E-002
 Born           2   6.5318979585627811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469107238112672     
 Born           1   3.0807092683448806E-002
 Born           2   7.0856323285598311E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5793317479220     
 Born           1   2.5259372094349884E-002
 Born           2   4.1687655160477718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3030198568502156     
 Born           1   3.0807092683453541E-002
 Born           2   7.0856323284684776E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8469101290443555     
 Born           1   2.9808231820606729E-002
 Born           2   6.5318979597684274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8468413089118538     
 Born           1   2.9808231820615642E-002
 Born           2   6.5318979587306142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6920366566572715     
 Born           1   2.9808231820609123E-002
 Born           2   6.5318979592402976E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8469107238112366     
 Born           1   3.0807092683454718E-002
 Born           2   7.0856323289179932E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6937514379555969     
 Born           1   2.9808231820609210E-002
 Born           2   6.5318979597629725E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6936808055858164     
 Born           1   2.9808231820598774E-002
 Born           2   6.5318979598777164E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6937502204396031     
 Born           1   3.0807092683453947E-002
 Born           2   7.0856323292766947E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8469101290443914     
 Born           1   2.9808231820610206E-002
 Born           2   6.5318979602358460E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6920366566570797     
 Born           1   2.9808231820608003E-002
 Born           2   6.5318979595317325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8468413089117797     
 Born           1   2.9808231820618966E-002
 Born           2   6.5318979585627811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8469107238112672     
 Born           1   3.0807092683448806E-002
 Born           2   7.0856323285598311E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8469101290443337     
 Born           1   2.5253071264437571E-002
 Born           2   4.1715673861741719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9284914510511326     
 Born           1   3.0809203949752673E-002
 Born           2   7.0952413056485372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385772941926626     
 Born           1   2.9808409577635440E-002
 Born           2   6.5401485882760939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385087328426577     
 Born           1   2.9808409577641005E-002
 Born           2   6.5401485871737232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6753760381635354     
 Born           1   2.9808409577633258E-002
 Born           2   6.5401485877899891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385782259565642     
 Born           1   3.0809203949752811E-002
 Born           2   7.0952413049863865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6770860270347043     
 Born           1   2.9808409577629695E-002
 Born           2   6.5401485878192301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6770153196662818     
 Born           1   2.9808409577642973E-002
 Born           2   6.5401485874290420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6770848127347611     
 Born           1   3.0809203949757138E-002
 Born           2   7.0952413048795112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385772941926972     
 Born           1   2.9808409577651507E-002
 Born           2   6.5401485876935466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6753760381633533     
 Born           1   2.9808409577637598E-002
 Born           2   6.5401485881308609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385087328425831     
 Born           1   2.9808409577646217E-002
 Born           2   6.5401485872343206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8385782259565961     
 Born           1   3.0809203949754768E-002
 Born           2   7.0952413049169203E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8029742433241     
 Born           1   2.5253071264437571E-002
 Born           2   4.1715673861741719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3211818114310576     
 Born           1   3.0809203949752673E-002
 Born           2   7.0952413056485372E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8385772941926626     
 Born           1   2.9808409577635440E-002
 Born           2   6.5401485882760939E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8385087328426577     
 Born           1   2.9808409577641005E-002
 Born           2   6.5401485871737232E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6753760381635354     
 Born           1   2.9808409577633258E-002
 Born           2   6.5401485877899891E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8385782259565642     
 Born           1   3.0809203949752811E-002
 Born           2   7.0952413049863865E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6770860270347043     
 Born           1   2.9808409577629695E-002
 Born           2   6.5401485878192301E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6770153196662818     
 Born           1   2.9808409577642973E-002
 Born           2   6.5401485874290420E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6770848127347611     
 Born           1   3.0809203949757138E-002
 Born           2   7.0952413048795112E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8385772941926972     
 Born           1   2.9808409577651507E-002
 Born           2   6.5401485876935466E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6753760381633533     
 Born           1   2.9808409577637598E-002
 Born           2   6.5401485881308609E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8385087328425831     
 Born           1   2.9808409577646217E-002
 Born           2   6.5401485872343206E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8385782259565961     
 Born           1   3.0809203949754768E-002
 Born           2   7.0952413049169203E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4668394878983584     
 Born           1   2.5242987704996538E-002
 Born           2   4.1768356969529251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9627850186493259     
 Born           1   3.0814582391684862E-002
 Born           2   7.1129495138016392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8237619667074356     
 Born           1   2.9810246627698600E-002
 Born           2   6.5553754575347126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8236938650522063     
 Born           1   2.9810246627706205E-002
 Born           2   6.5553754569282397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6457543642741568     
 Born           1   2.9810246627702042E-002
 Born           2   6.5553754566584496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8237634959169648     
 Born           1   3.0814582391687863E-002
 Born           2   7.1129495143640569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6474558317590331     
 Born           1   2.9810246627707659E-002
 Born           2   6.5553754575397880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6473849923565478     
 Born           1   2.9810246627697594E-002
 Born           2   6.5553754570617673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6474546231761833     
 Born           1   3.0814582391687838E-002
 Born           2   7.1129495141509380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8237619667074720     
 Born           1   2.9810246627699735E-002
 Born           2   6.5553754575100931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6457543642739738     
 Born           1   2.9810246627707652E-002
 Born           2   6.5553754575424633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8236938650521335     
 Born           1   2.9810246627703055E-002
 Born           2   6.5553754569448117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8237634959169933     
 Born           1   3.0814582391689643E-002
 Born           2   7.1129495142362579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8820771032847     
 Born           1   2.5242987704996538E-002
 Born           2   4.1768356969529251E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3543767964361919     
 Born           1   3.0814582391684862E-002
 Born           2   7.1129495138016392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8237619667074356     
 Born           1   2.9810246627698600E-002
 Born           2   6.5553754575347126E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8236938650522063     
 Born           1   2.9810246627706205E-002
 Born           2   6.5553754569282397E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6457543642741568     
 Born           1   2.9810246627702042E-002
 Born           2   6.5553754566584496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8237634959169648     
 Born           1   3.0814582391687863E-002
 Born           2   7.1129495143640569E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6474558317590331     
 Born           1   2.9810246627707659E-002
 Born           2   6.5553754575397880E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6473849923565478     
 Born           1   2.9810246627697594E-002
 Born           2   6.5553754570617673E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6474546231761833     
 Born           1   3.0814582391687838E-002
 Born           2   7.1129495141509380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8237619667074720     
 Born           1   2.9810246627699735E-002
 Born           2   6.5553754575100931E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6457543642739738     
 Born           1   2.9810246627707652E-002
 Born           2   6.5553754575424633E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8236938650521335     
 Born           1   2.9810246627703055E-002
 Born           2   6.5553754569448117E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8237634959169933     
 Born           1   3.0814582391689643E-002
 Born           2   7.1129495142362579E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1210343520657950     
 Born           1   2.5231256254014865E-002
 Born           2   4.1849622745074202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0135067313818489     
 Born           1   3.0825931798036946E-002
 Born           2   7.1394863051226894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8027567744326869     
 Born           1   2.9816337399144396E-002
 Born           2   6.5782422972598950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8026893236459487     
 Born           1   2.9816337399147887E-002
 Born           2   6.5782422974986377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6037567137556268     
 Born           1   2.9816337399143376E-002
 Born           2   6.5782422980539335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8027591469735551     
 Born           1   3.0825931798029265E-002
 Born           2   7.1394863054375458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6054460980780219     
 Born           1   2.9816337399146419E-002
 Born           2   6.5782422969108483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6053750743160116     
 Born           1   2.9816337399135653E-002
 Born           2   6.5782422983943838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6054448975989306     
 Born           1   3.0825931798027197E-002
 Born           2   7.1394863057009853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8027567744327211     
 Born           1   2.9816337399145115E-002
 Born           2   6.5782422976383100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6037567137554500     
 Born           1   2.9816337399137555E-002
 Born           2   6.5782422977538738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8026893236458768     
 Born           1   2.9816337399147193E-002
 Born           2   6.5782422979292598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8027591469735875     
 Born           1   3.0825931798031198E-002
 Born           2   7.1394863051883433E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9401226972118     
 Born           1   2.5231256254014865E-002
 Born           2   4.1849622745074202E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4035134144976249     
 Born           1   3.0825931798036946E-002
 Born           2   7.1394863051226894E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8027567744326869     
 Born           1   2.9816337399144396E-002
 Born           2   6.5782422972598950E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8026893236459487     
 Born           1   2.9816337399147887E-002
 Born           2   6.5782422974986377E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6037567137556268     
 Born           1   2.9816337399143376E-002
 Born           2   6.5782422980539335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8027591469735551     
 Born           1   3.0825931798029265E-002
 Born           2   7.1394863054375458E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6054460980780219     
 Born           1   2.9816337399146419E-002
 Born           2   6.5782422969108483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6053750743160116     
 Born           1   2.9816337399135653E-002
 Born           2   6.5782422983943838E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6054448975989306     
 Born           1   3.0825931798027197E-002
 Born           2   7.1394863057009853E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8027567744327211     
 Born           1   2.9816337399145115E-002
 Born           2   6.5782422976383100E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6037567137554500     
 Born           1   2.9816337399137555E-002
 Born           2   6.5782422977538738E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8026893236458768     
 Born           1   2.9816337399147193E-002
 Born           2   6.5782422979292598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8027591469735875     
 Born           1   3.0825931798031198E-002
 Born           2   7.1394863051883433E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.7828388548936136     
 Born           1   2.5220944913948377E-002
 Born           2   4.1965133018227600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0819811209509762     
 Born           1   3.0847145355905131E-002
 Born           2   7.1759092676214659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759759290373331     
 Born           1   2.9830416226049275E-002
 Born           2   6.6097111197399407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759093065799334     
 Born           1   2.9830416226044331E-002
 Born           2   6.6097111202280634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5502112594050868     
 Born           1   2.9830416226042371E-002
 Born           2   6.6097111211209079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759793705404010     
 Born           1   3.0847145355916164E-002
 Born           2   7.1759092679869437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5518852356166493     
 Born           1   2.9830416226048592E-002
 Born           2   6.6097111191035641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5518139815497092     
 Born           1   2.9830416226041472E-002
 Born           2   6.6097111203230910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5518840454660481     
 Born           1   3.0847145355912747E-002
 Born           2   7.1759092673171697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759759290373691     
 Born           1   2.9830416226032712E-002
 Born           2   6.6097111214751968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5502112594049136     
 Born           1   2.9830416226019684E-002
 Born           2   6.6097111215310996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759093065798615     
 Born           1   2.9830416226035085E-002
 Born           2   6.6097111204977234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7759793705404308     
 Born           1   3.0847145355915578E-002
 Born           2   7.1759092679935926E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1521609784236     
 Born           1   2.5220944913948377E-002
 Born           2   4.1965133018227600E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4699145142157750     
 Born           1   3.0847145355905131E-002
 Born           2   7.1759092676214659E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7759759290373331     
 Born           1   2.9830416226049275E-002
 Born           2   6.6097111197399407E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7759093065799334     
 Born           1   2.9830416226044331E-002
 Born           2   6.6097111202280634E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5502112594050868     
 Born           1   2.9830416226042371E-002
 Born           2   6.6097111211209079E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7759793705404010     
 Born           1   3.0847145355916164E-002
 Born           2   7.1759092679869437E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5518852356166493     
 Born           1   2.9830416226048592E-002
 Born           2   6.6097111191035641E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5518139815497092     
 Born           1   2.9830416226041472E-002
 Born           2   6.6097111203230910E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5518840454660481     
 Born           1   3.0847145355912747E-002
 Born           2   7.1759092673171697E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7759759290373691     
 Born           1   2.9830416226032712E-002
 Born           2   6.6097111214751968E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5502112594049136     
 Born           1   2.9830416226019684E-002
 Born           2   6.6097111215310996E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7759093065798615     
 Born           1   2.9830416226035085E-002
 Born           2   6.6097111204977234E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7759793705404308     
 Born           1   3.0847145355915578E-002
 Born           2   7.1759092679935926E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.245329299561401     
 Born           1   2.5216029564292843E-002
 Born           2   4.2122315658837476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1699746650541325     
 Born           1   3.0883291141292655E-002
 Born           2   7.2236165339618195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7439382963432033     
 Born           1   2.9857340266237178E-002
 Born           2   6.6510524734605578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7438726625850123     
 Born           1   2.9857340266227321E-002
 Born           2   6.6510524743982084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4861554188482353     
 Born           1   2.9857340266236033E-002
 Born           2   6.6510524736125074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7439430075604756     
 Born           1   3.0883291141286989E-002
 Born           2   7.2236165350637876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4878109589275947     
 Born           1   2.9857340266225729E-002
 Born           2   6.6510524742645940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4877394361953371     
 Born           1   2.9857340266230530E-002
 Born           2   6.6510524735292271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4878097811273623     
 Born           1   3.0883291141279239E-002
 Born           2   7.2236165351105506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7439382963432357     
 Born           1   2.9857340266227436E-002
 Born           2   6.6510524740781384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4861554188480568     
 Born           1   2.9857340266225076E-002
 Born           2   6.6510524744011859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7438726625849439     
 Born           1   2.9857340266228785E-002
 Born           2   6.6510524740952864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7439430075605080     
 Born           1   3.0883291141288374E-002
 Born           2   7.2236165344212840E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7388645110248     
 Born           1   2.5216029564292843E-002
 Born           2   4.2122315658837476E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5553385260466701     
 Born           1   3.0883291141292655E-002
 Born           2   7.2236165339618195E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7439382963432033     
 Born           1   2.9857340266237178E-002
 Born           2   6.6510524734605578E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7438726625850123     
 Born           1   2.9857340266227321E-002
 Born           2   6.6510524743982084E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4861554188482353     
 Born           1   2.9857340266236033E-002
 Born           2   6.6510524736125074E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7439430075604756     
 Born           1   3.0883291141286989E-002
 Born           2   7.2236165350637876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4878109589275947     
 Born           1   2.9857340266225729E-002
 Born           2   6.6510524742645940E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4877394361953371     
 Born           1   2.9857340266230530E-002
 Born           2   6.6510524735292271E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4878097811273623     
 Born           1   3.0883291141279239E-002
 Born           2   7.2236165351105506E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7439382963432357     
 Born           1   2.9857340266227436E-002
 Born           2   6.6510524740781384E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4861554188480568     
 Born           1   2.9857340266225076E-002
 Born           2   6.6510524744011859E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7438726625849439     
 Born           1   2.9857340266228785E-002
 Born           2   6.6510524740952864E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7439430075605080     
 Born           1   3.0883291141288374E-002
 Born           2   7.2236165344212840E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.438455505972712     
 Born           1   2.5221358364528403E-002
 Born           2   4.2330373995593876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2797098656199584     
 Born           1   3.0940586681758118E-002
 Born           2   7.2843577729332561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7072478254149615     
 Born           1   2.9903061663342553E-002
 Born           2   6.7038543734979409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7071833209090621     
 Born           1   2.9903061663343378E-002
 Born           2   6.7038543729100567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4127967244473156     
 Born           1   2.9903061663345939E-002
 Born           2   6.7038543732749747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7072539787356087     
 Born           1   3.0940586681748622E-002
 Born           2   7.2843577734818109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4144311463233894     
 Born           1   2.9903061663341040E-002
 Born           2   6.7038543721491026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4143593248754538     
 Born           1   2.9903061663332019E-002
 Born           2   6.7038543733343673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4144299826593807     
 Born           1   3.0940586681749236E-002
 Born           2   7.2843577737657350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7072478254149939     
 Born           1   2.9903061663354241E-002
 Born           2   6.7038543723613474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4127967244471433     
 Born           1   2.9903061663345505E-002
 Born           2   6.7038543734036194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7071833209089919     
 Born           1   2.9903061663338611E-002
 Born           2   6.7038543742074943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7072539787356384     
 Born           1   3.0940586681758038E-002
 Born           2   7.2843577726727237E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1050.9600035505021     
 Born           1   2.5221358364528403E-002
 Born           2   4.2330373995593876E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6619877414271542     
 Born           1   3.0940586681758118E-002
 Born           2   7.2843577729332561E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7072478254149615     
 Born           1   2.9903061663342553E-002
 Born           2   6.7038543734979409E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7071833209090621     
 Born           1   2.9903061663343378E-002
 Born           2   6.7038543729100567E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4127967244473156     
 Born           1   2.9903061663345939E-002
 Born           2   6.7038543732749747E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7072539787356087     
 Born           1   3.0940586681748622E-002
 Born           2   7.2843577734818109E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4144311463233894     
 Born           1   2.9903061663341040E-002
 Born           2   6.7038543721491026E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4143593248754538     
 Born           1   2.9903061663332019E-002
 Born           2   6.7038543733343673E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4144299826593807     
 Born           1   3.0940586681749236E-002
 Born           2   7.2843577737657350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7072478254149939     
 Born           1   2.9903061663354241E-002
 Born           2   6.7038543723613474E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4127967244471433     
 Born           1   2.9903061663345505E-002
 Born           2   6.7038543734036194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7071833209089919     
 Born           1   2.9903061663338611E-002
 Born           2   6.7038543742074943E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7072539787356384     
 Born           1   3.0940586681758038E-002
 Born           2   7.2843577726727237E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.332040171841268     
 Born           1   2.5242596652872415E-002
 Born           2   4.2600276272718893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4138556436878460     
 Born           1   3.1026354224173585E-002
 Born           2   7.3602439772040281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6694041996723015     
 Born           1   2.9974580451849638E-002
 Born           2   6.7700299423578101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665048212319293     
 Born           1   2.9974580451853500E-002
 Born           2   6.7700299416403759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3416423508171400     
 Born           1   2.9974580451852067E-002
 Born           2   6.7700299421287995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6722381538270676     
 Born           1   3.1026354224163766E-002
 Born           2   7.3602439771778934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3330728989432750     
 Born           1   2.9974580451852712E-002
 Born           2   6.7700299420557581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3416423508164090     
 Born           1   2.9974580451846162E-002
 Born           2   6.7700299417246590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3330717509423584     
 Born           1   3.1026354224163871E-002
 Born           2   7.3602439780702270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6694041996723232     
 Born           1   2.9974580451864210E-002
 Born           2   6.7700299415724709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3416423508173150     
 Born           1   2.9974580451856529E-002
 Born           2   6.7700299419129836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6665048212318605     
 Born           1   2.9974580451863072E-002
 Born           2   6.7700299406881563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6722381538270907     
 Born           1   3.1026354224154135E-002
 Born           2   7.3602439783582196E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1066361008182     
 Born           1   2.5242596652872415E-002
 Born           2   4.2600276272718893E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7924900539576951     
 Born           1   3.1026354224173585E-002
 Born           2   7.3602439772040281E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6694041996723015     
 Born           1   2.9974580451849638E-002
 Born           2   6.7700299423578101E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6665048212319293     
 Born           1   2.9974580451853500E-002
 Born           2   6.7700299416403759E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3416423508171400     
 Born           1   2.9974580451852067E-002
 Born           2   6.7700299421287995E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6722381538270676     
 Born           1   3.1026354224163766E-002
 Born           2   7.3602439771778934E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3330728989432750     
 Born           1   2.9974580451852712E-002
 Born           2   6.7700299420557581E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3416423508164090     
 Born           1   2.9974580451846162E-002
 Born           2   6.7700299417246590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3330717509423584     
 Born           1   3.1026354224163871E-002
 Born           2   7.3602439780702270E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6694041996723232     
 Born           1   2.9974580451864210E-002
 Born           2   6.7700299415724709E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3416423508173150     
 Born           1   2.9974580451856529E-002
 Born           2   6.7700299419129836E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6665048212318605     
 Born           1   2.9974580451863072E-002
 Born           2   6.7700299406881563E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6722381538270907     
 Born           1   3.1026354224154135E-002
 Born           2   7.3602439783582196E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.923668909728015     
 Born           1   2.5286138102830889E-002
 Born           2   4.2944698598207387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5754604379413690     
 Born           1   3.1148939922245874E-002
 Born           2   7.4537516963297807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6800432111544215     
 Born           1   3.0079862103102664E-002
 Born           2   6.8518196418747935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225266427307186     
 Born           1   3.0079862103107091E-002
 Born           2   6.8518196425893167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3629544300640566     
 Born           1   3.0079862103101918E-002
 Born           2   6.8518196418585237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6829112218974340     
 Born           1   3.1148939922252601E-002
 Born           2   7.4537516957955089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2451151980083282     
 Born           1   3.0079862103103171E-002
 Born           2   6.8518196428309148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3629544300633158     
 Born           1   3.0079862103093928E-002
 Born           2   6.8518196421601881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2451140669292196     
 Born           1   3.1148939922238369E-002
 Born           2   7.4537516974425598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6800432111544437     
 Born           1   3.0079862103102744E-002
 Born           2   6.8518196421899318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3629544300642342     
 Born           1   3.0079862103096138E-002
 Born           2   6.8518196432864952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225266427306568     
 Born           1   3.0079862103102477E-002
 Born           2   6.8518196429087158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6829112218974593     
 Born           1   3.1148939922257448E-002
 Born           2   7.4537516962291220E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.4918201112591     
 Born           1   2.5286138102830889E-002
 Born           2   4.2944698598207387E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9498192219572381     
 Born           1   3.1148939922245874E-002
 Born           2   7.4537516963297807E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6800432111544215     
 Born           1   3.0079862103102664E-002
 Born           2   6.8518196418747935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6225266427307186     
 Born           1   3.0079862103107091E-002
 Born           2   6.8518196425893167E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3629544300640566     
 Born           1   3.0079862103101918E-002
 Born           2   6.8518196418585237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6829112218974340     
 Born           1   3.1148939922252601E-002
 Born           2   7.4537516957955089E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2451151980083282     
 Born           1   3.0079862103103171E-002
 Born           2   6.8518196428309148E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3629544300633158     
 Born           1   3.0079862103093928E-002
 Born           2   6.8518196421601881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2451140669292196     
 Born           1   3.1148939922238369E-002
 Born           2   7.4537516974425598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6800432111544437     
 Born           1   3.0079862103102744E-002
 Born           2   6.8518196421899318E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3629544300642342     
 Born           1   3.0079862103096138E-002
 Born           2   6.8518196432864952E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6225266427306568     
 Born           1   3.0079862103102477E-002
 Born           2   6.8518196429087158E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6829112218974593     
 Born           1   3.1148939922257448E-002
 Born           2   7.4537516962291220E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.240347578929860     
 Born           1   2.5358956757404690E-002
 Born           2   4.3377871851655115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7677632960456231     
 Born           1   3.1317566446086222E-002
 Born           2   7.5677130477763590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6947146405434705     
 Born           1   3.0227690553901506E-002
 Born           2   6.9517803187101415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5759184679717926     
 Born           1   3.0227690553899955E-002
 Born           2   6.9517803189924162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923389538274140     
 Born           1   3.0227690553899088E-002
 Born           2   6.9517803182537994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976243166530489     
 Born           1   3.1317566446090031E-002
 Born           2   7.5677130481236846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1518974316028672     
 Born           1   3.0227690553901732E-002
 Born           2   6.9517803189062465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923389538266635     
 Born           1   3.0227690553891504E-002
 Born           2   6.9517803187896162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1518963184459947     
 Born           1   3.1317566446093077E-002
 Born           2   7.5677130481582828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6947146405434941     
 Born           1   3.0227690553899726E-002
 Born           2   6.9517803184871211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3923389538275917     
 Born           1   3.0227690553909274E-002
 Born           2   6.9517803187754118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5759184679717317     
 Born           1   3.0227690553905878E-002
 Born           2   6.9517803177457626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6976243166530729     
 Born           1   3.1317566446084737E-002
 Born           2   7.5677130483007903E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.4394052773614     
 Born           1   2.5358956757404690E-002
 Born           2   4.3377871851655115E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1370870742688766     
 Born           1   3.1317566446086222E-002
 Born           2   7.5677130477763590E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6947146405434705     
 Born           1   3.0227690553901506E-002
 Born           2   6.9517803187101415E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5759184679717926     
 Born           1   3.0227690553899955E-002
 Born           2   6.9517803189924162E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3923389538274140     
 Born           1   3.0227690553899088E-002
 Born           2   6.9517803182537994E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6976243166530489     
 Born           1   3.1317566446090031E-002
 Born           2   7.5677130481236846E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1518974316028672     
 Born           1   3.0227690553901732E-002
 Born           2   6.9517803189062465E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3923389538266635     
 Born           1   3.0227690553891504E-002
 Born           2   6.9517803187896162E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1518963184459947     
 Born           1   3.1317566446093077E-002
 Born           2   7.5677130481582828E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6947146405434941     
 Born           1   3.0227690553899726E-002
 Born           2   6.9517803184871211E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3923389538275917     
 Born           1   3.0227690553909274E-002
 Born           2   6.9517803187754118E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5759184679717317     
 Born           1   3.0227690553905878E-002
 Born           2   6.9517803177457626E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6976243166530729     
 Born           1   3.1317566446084737E-002
 Born           2   7.5677130483007903E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.344629080565131     
 Born           1   2.5468356160282625E-002
 Born           2   4.3915245168649321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9937641696671839     
 Born           1   3.1542065941454513E-002
 Born           2   7.7052761711034152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7142846785667984     
 Born           1   3.0427406064609013E-002
 Born           2   7.0727470604607654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5272660979363311     
 Born           1   3.0427406064611310E-002
 Born           2   7.0727470609681394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4315294920178347     
 Born           1   3.0427406064614734E-002
 Born           2   7.0727470604392345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7172448172957941     
 Born           1   3.1542065941442633E-002
 Born           2   7.7052761717053236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0545912235547936     
 Born           1   3.0427406064616226E-002
 Born           2   7.0727470598518910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4315294920170816     
 Born           1   3.0427406064614214E-002
 Born           2   7.0727470597440142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0545901290993909     
 Born           1   3.1542065941446512E-002
 Born           2   7.7052761709847303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7142846785668207     
 Born           1   3.0427406064616559E-002
 Born           2   7.0727470608719653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4315294920180186     
 Born           1   3.0427406064614727E-002
 Born           2   7.0727470604095788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5272660979362662     
 Born           1   3.0427406064612111E-002
 Born           2   7.0727470609660713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7172448172958195     
 Born           1   3.1542065941446852E-002
 Born           2   7.7052761717258842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.26997402127938     
 Born           1   2.5468356160282625E-002
 Born           2   4.3915245168649321E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3570865491816395     
 Born           1   3.1542065941454513E-002
 Born           2   7.7052761711034152E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7142846785667984     
 Born           1   3.0427406064609013E-002
 Born           2   7.0727470604607654E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5272660979363311     
 Born           1   3.0427406064611310E-002
 Born           2   7.0727470609681394E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4315294920178347     
 Born           1   3.0427406064614734E-002
 Born           2   7.0727470604392345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7172448172957941     
 Born           1   3.1542065941442633E-002
 Born           2   7.7052761717053236E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0545912235547936     
 Born           1   3.0427406064616226E-002
 Born           2   7.0727470598518910E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4315294920170816     
 Born           1   3.0427406064614214E-002
 Born           2   7.0727470597440142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0545901290993909     
 Born           1   3.1542065941446512E-002
 Born           2   7.7052761709847303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7142846785668207     
 Born           1   3.0427406064616559E-002
 Born           2   7.0727470608719653E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4315294920180186     
 Born           1   3.0427406064614727E-002
 Born           2   7.0727470604095788E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5272660979362662     
 Born           1   3.0427406064612111E-002
 Born           2   7.0727470609660713E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7172448172958195     
 Born           1   3.1542065941446852E-002
 Born           2   7.7052761717258842E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.341841334159124     
 Born           1   2.5621542762664200E-002
 Born           2   4.4572818234955878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2553482634532980     
 Born           1   3.1832404357490518E-002
 Born           2   7.8698093721506112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7396333028662547     
 Born           1   3.0688443124820299E-002
 Born           2   7.2177436946790812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4769800781447162     
 Born           1   3.0688443124821087E-002
 Born           2   7.2177436948947778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4822872635937907     
 Born           1   3.0688443124820983E-002
 Born           2   7.2177436946465660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426539651663715     
 Born           1   3.1832404357481775E-002
 Born           2   7.8698093739580752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9540176842721140     
 Born           1   3.0688443124821177E-002
 Born           2   7.2177436947501913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4822872635930215     
 Born           1   3.0688443124813638E-002
 Born           2   7.2177436945777449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9540166091527906     
 Born           1   3.1832404357484731E-002
 Born           2   7.8698093739025112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7396333028662814     
 Born           1   3.0688443124820806E-002
 Born           2   7.2177436950342550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4822872635939772     
 Born           1   3.0688443124820844E-002
 Born           2   7.2177436942308992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4769800781446567     
 Born           1   3.0688443124824716E-002
 Born           2   7.2177436951164375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426539651663955     
 Born           1   3.1832404357483121E-002
 Born           2   7.8698093725886777E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.28226127689891     
 Born           1   2.5621542762664200E-002
 Born           2   4.4572818234955878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6113784587070015     
 Born           1   3.1832404357490518E-002
 Born           2   7.8698093721506112E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7396333028662547     
 Born           1   3.0688443124820299E-002
 Born           2   7.2177436946790812E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4769800781447162     
 Born           1   3.0688443124821087E-002
 Born           2   7.2177436948947778E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4822872635937907     
 Born           1   3.0688443124820983E-002
 Born           2   7.2177436946465660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7426539651663715     
 Born           1   3.1832404357481775E-002
 Born           2   7.8698093739580752E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9540176842721140     
 Born           1   3.0688443124821177E-002
 Born           2   7.2177436947501913E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4822872635930215     
 Born           1   3.0688443124813638E-002
 Born           2   7.2177436945777449E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9540166091527906     
 Born           1   3.1832404357484731E-002
 Born           2   7.8698093739025112E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7396333028662814     
 Born           1   3.0688443124820806E-002
 Born           2   7.2177436950342550E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4822872635939772     
 Born           1   3.0688443124820844E-002
 Born           2   7.2177436942308992E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4769800781446567     
 Born           1   3.0688443124824716E-002
 Born           2   7.2177436951164375E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7426539651663955     
 Born           1   3.1832404357483121E-002
 Born           2   7.8698093725886777E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.382170322581924     
 Born           1   2.5824907376206189E-002
 Born           2   4.5365899572325041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5516484730736524     
 Born           1   3.2197853776559371E-002
 Born           2   8.0647047101139872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715830571262683     
 Born           1   3.1019532078541991E-002
 Born           2   7.3898018415276319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4251677600551411     
 Born           1   3.1019532078527503E-002
 Born           2   7.3898018410140196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5462586174590518     
 Born           1   3.1019532078528297E-002
 Born           2   7.3898018418537166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7746755655150284     
 Born           1   3.2197853776562563E-002
 Born           2   8.0647047094392610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8503915317981505     
 Born           1   3.1019532078531118E-002
 Born           2   7.3898018426947308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5462586174582693     
 Born           1   3.1019532078539171E-002
 Born           2   7.3898018418164647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8503904766374202     
 Born           1   3.2197853776564117E-002
 Born           2   8.0647047100255650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715830571262914     
 Born           1   3.1019532078537200E-002
 Born           2   7.3898018416902988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5462586174592525     
 Born           1   3.1019532078530122E-002
 Born           2   7.3898018413090649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4251677600550847     
 Born           1   3.1019532078533162E-002
 Born           2   7.3898018419554730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7746755655150572     
 Born           1   3.2197853776561293E-002
 Born           2   8.0647047095503023E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.72744058689659     
 Born           1   2.5824907376206189E-002
 Born           2   4.5365899572325041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8986072696111425     
 Born           1   3.2197853776559371E-002
 Born           2   8.0647047101139872E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7715830571262683     
 Born           1   3.1019532078541991E-002
 Born           2   7.3898018415276319E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4251677600551411     
 Born           1   3.1019532078527503E-002
 Born           2   7.3898018410140196E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5462586174590518     
 Born           1   3.1019532078528297E-002
 Born           2   7.3898018418537166E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7746755655150284     
 Born           1   3.2197853776562563E-002
 Born           2   8.0647047094392610E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8503915317981505     
 Born           1   3.1019532078531118E-002
 Born           2   7.3898018426947308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5462586174582693     
 Born           1   3.1019532078539171E-002
 Born           2   7.3898018418164647E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8503904766374202     
 Born           1   3.2197853776564117E-002
 Born           2   8.0647047100255650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7715830571262914     
 Born           1   3.1019532078537200E-002
 Born           2   7.3898018416902988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5462586174592525     
 Born           1   3.1019532078530122E-002
 Born           2   7.3898018413090649E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4251677600550847     
 Born           1   3.1019532078533162E-002
 Born           2   7.3898018419554730E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7746755655150572     
 Born           1   3.2197853776561293E-002
 Born           2   8.0647047095503023E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.643964960071152     
 Born           1   2.6082839424130651E-002
 Born           2   4.6306914430534874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8762754440450227     
 Born           1   3.2645593712287764E-002
 Born           2   8.2930104717831297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8107783689841646     
 Born           1   3.1427356698825126E-002
 Born           2   7.5916249838411986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4214614606559608     
 Born           1   3.1427356698821213E-002
 Born           2   7.5916249838786157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6247335256318625     
 Born           1   3.1427356698819686E-002
 Born           2   7.5916249841708719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8139551627618755     
 Born           1   3.2645593712287008E-002
 Born           2   8.2930104716415518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9076369180662454     
 Born           1   3.1427356698815800E-002
 Born           2   7.5916249844578507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6247335256310595     
 Born           1   3.1427356698828887E-002
 Born           2   7.5916249831628173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9073815144247375     
 Born           1   3.2645593712288624E-002
 Born           2   8.2930104715299048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8107783689841925     
 Born           1   3.1427356698820588E-002
 Born           2   7.5916249840881541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6247335256320712     
 Born           1   3.1427356698828499E-002
 Born           2   7.5916249841248516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4214614606555860     
 Born           1   3.1427356698817487E-002
 Born           2   7.5916249841399220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8139551627619008     
 Born           1   3.2645593712292212E-002
 Born           2   8.2930104714685078E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.77273662511766     
 Born           1   2.6082839424130651E-002
 Born           2   4.6306914430534874E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2116873912257962     
 Born           1   3.2645593712287764E-002
 Born           2   8.2930104717831297E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8107783689841646     
 Born           1   3.1427356698825126E-002
 Born           2   7.5916249838411986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4214614606559608     
 Born           1   3.1427356698821213E-002
 Born           2   7.5916249838786157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6247335256318625     
 Born           1   3.1427356698819686E-002
 Born           2   7.5916249841708719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8139551627618755     
 Born           1   3.2645593712287008E-002
 Born           2   8.2930104716415518E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9076369180662454     
 Born           1   3.1427356698815800E-002
 Born           2   7.5916249844578507E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6247335256310595     
 Born           1   3.1427356698828887E-002
 Born           2   7.5916249831628173E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9073815144247375     
 Born           1   3.2645593712288624E-002
 Born           2   8.2930104715299048E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8107783689841925     
 Born           1   3.1427356698820588E-002
 Born           2   7.5916249840881541E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6247335256320712     
 Born           1   3.1427356698828499E-002
 Born           2   7.5916249841248516E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4214614606555860     
 Born           1   3.1427356698817487E-002
 Born           2   7.5916249841399220E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8139551627619008     
 Born           1   3.2645593712292212E-002
 Born           2   8.2930104714685078E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.278843679488453     
 Born           1   2.6395833673806324E-002
 Born           2   4.7401721666397060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2133287893036062     
 Born           1   3.3178434109254244E-002
 Born           2   8.5567885113254976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8574885237700069     
 Born           1   3.1914377271539139E-002
 Born           2   7.8250040398843170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4629922288323614     
 Born           1   3.1914377271542393E-002
 Born           2   7.8250040398582569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7182512835495443     
 Born           1   3.1914377271537189E-002
 Born           2   7.8250040397699147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8607627670628433     
 Born           1   3.3178434109248291E-002
 Born           2   8.5567885124813683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9901716184176355     
 Born           1   3.1914377271539361E-002
 Born           2   7.8250040392943552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7182512835487280     
 Born           1   3.1914377271532950E-002
 Born           2   7.8250040401506811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9899130141423864     
 Born           1   3.3178434109251607E-002
 Born           2   8.5567885119300366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8574885237700376     
 Born           1   3.1914377271540645E-002
 Born           2   7.8250040399122366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7182512835497610     
 Born           1   3.1914377271545002E-002
 Born           2   7.8250040394512542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4629922288319670     
 Born           1   3.1914377271534775E-002
 Born           2   7.8250040390880586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8607627670628726     
 Born           1   3.3178434109249137E-002
 Born           2   8.5567885115623077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.45014102260632     
 Born           1   2.6395833673806324E-002
 Born           2   4.7401721666397060E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5338110795630762     
 Born           1   3.3178434109254244E-002
 Born           2   8.5567885113254976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8574885237700069     
 Born           1   3.1914377271539139E-002
 Born           2   7.8250040398843170E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4629922288323614     
 Born           1   3.1914377271542393E-002
 Born           2   7.8250040398582569E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7182512835495443     
 Born           1   3.1914377271537189E-002
 Born           2   7.8250040397699147E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8607627670628433     
 Born           1   3.3178434109248291E-002
 Born           2   8.5567885124813683E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9901716184176355     
 Born           1   3.1914377271539361E-002
 Born           2   7.8250040392943552E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7182512835487280     
 Born           1   3.1914377271532950E-002
 Born           2   7.8250040401506811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9899130141423864     
 Born           1   3.3178434109251607E-002
 Born           2   8.5567885119300366E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8574885237700376     
 Born           1   3.1914377271540645E-002
 Born           2   7.8250040399122366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7182512835497610     
 Born           1   3.1914377271545002E-002
 Born           2   7.8250040394512542E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4629922288319670     
 Born           1   3.1914377271534775E-002
 Born           2   7.8250040390880586E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8607627670628726     
 Born           1   3.3178434109249137E-002
 Born           2   8.5567885115623077E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.797150546144820     
 Born           1   2.6757618394555448E-002
 Born           2   4.8643776430709997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5333290879463988     
 Born           1   3.3791295155374344E-002
 Born           2   8.8560611871589642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9113021716805934     
 Born           1   3.2475476497886901E-002
 Born           2   8.0898634988205961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5107769309431398     
 Born           1   3.2475476497891460E-002
 Born           2   8.0898634993005657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8259891221659723     
 Born           1   3.2475476497882863E-002
 Born           2   8.0898634996664961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9146869592334586     
 Born           1   3.3791295155364977E-002
 Born           2   8.8560611882085140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0852019473464001     
 Born           1   3.2475476497890052E-002
 Born           2   8.0898635000746603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8259891221651303     
 Born           1   3.2475476497889705E-002
 Born           2   8.0898634988828903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0849396270590628     
 Born           1   3.3791295155374351E-002
 Born           2   8.8560611874327361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9113021716806138     
 Born           1   3.2475476497890288E-002
 Born           2   8.0898634997333372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8259891221661952     
 Born           1   3.2475476497892390E-002
 Born           2   8.0898634990849341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5107769309427179     
 Born           1   3.2475476497890794E-002
 Born           2   8.0898634992294962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9146869592334887     
 Born           1   3.3791295155371485E-002
 Born           2   8.8560611880614419E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.58613111648083     
 Born           1   2.6757618394555448E-002
 Born           2   4.8643776430709997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8344971872764200     
 Born           1   3.3791295155374344E-002
 Born           2   8.8560611871589642E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9113021716805934     
 Born           1   3.2475476497886901E-002
 Born           2   8.0898634988205961E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5107769309431398     
 Born           1   3.2475476497891460E-002
 Born           2   8.0898634993005657E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8259891221659723     
 Born           1   3.2475476497882863E-002
 Born           2   8.0898634996664961E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9146869592334586     
 Born           1   3.3791295155364977E-002
 Born           2   8.8560611882085140E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0852019473464001     
 Born           1   3.2475476497890052E-002
 Born           2   8.0898635000746603E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8259891221651303     
 Born           1   3.2475476497889705E-002
 Born           2   8.0898634988828903E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0849396270590628     
 Born           1   3.3791295155374351E-002
 Born           2   8.8560611874327361E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9113021716806138     
 Born           1   3.2475476497890288E-002
 Born           2   8.0898634997333372E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8259891221661952     
 Born           1   3.2475476497892390E-002
 Born           2   8.0898634990849341E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5107769309427179     
 Born           1   3.2475476497890794E-002
 Born           2   8.0898634992294962E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9146869592334887     
 Born           1   3.3791295155371485E-002
 Born           2   8.8560611880614419E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.512499536936176     
 Born           1   2.7151147539765958E-002
 Born           2   5.0005599279736654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0138613907069978     
 Born           1   3.4466175369356956E-002
 Born           2   9.1872181597886607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9706893678097819     
 Born           1   3.3093181716857573E-002
 Born           2   8.3828236089897413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5635030303453652     
 Born           1   3.3093181716869383E-002
 Born           2   8.3828236078161439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9448856831757872     
 Born           1   3.3093181716862805E-002
 Born           2   8.3828236081330670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9741963259407540     
 Born           1   3.4466175369360863E-002
 Born           2   9.1872181597089759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1900592873591940     
 Born           1   3.3093181716863880E-002
 Born           2   8.3828236078163499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9448856831749239     
 Born           1   3.3093181716862805E-002
 Born           2   8.3828236077285241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1897928822377803     
 Born           1   3.4466175369351933E-002
 Born           2   9.1872181594010070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9706893678098067     
 Born           1   3.3093181716865920E-002
 Born           2   8.3828236085685721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9448856831760244     
 Born           1   3.3093181716866531E-002
 Born           2   8.3828236076476467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5635030303449216     
 Born           1   3.3093181716868841E-002
 Born           2   8.3828236081617198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9741963259407860     
 Born           1   3.4466175369359066E-002
 Born           2   9.1872181594924106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   919.71269443642336     
 Born           1   2.7151147539765958E-002
 Born           2   5.0005599279736654E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0695161271616520     
 Born           1   3.4466175369356956E-002
 Born           2   9.1872181597886607E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9706893678097819     
 Born           1   3.3093181716857573E-002
 Born           2   8.3828236089897413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5635030303453652     
 Born           1   3.3093181716869383E-002
 Born           2   8.3828236078161439E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9448856831757872     
 Born           1   3.3093181716862805E-002
 Born           2   8.3828236081330670E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9741963259407540     
 Born           1   3.4466175369360863E-002
 Born           2   9.1872181597089759E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1900592873591940     
 Born           1   3.3093181716863880E-002
 Born           2   8.3828236078163499E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9448856831749239     
 Born           1   3.3093181716862805E-002
 Born           2   8.3828236077285241E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1897928822377803     
 Born           1   3.4466175369351933E-002
 Born           2   9.1872181594010070E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9706893678098067     
 Born           1   3.3093181716865920E-002
 Born           2   8.3828236085685721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9448856831760244     
 Born           1   3.3093181716866531E-002
 Born           2   8.3828236076476467E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5635030303449216     
 Born           1   3.3093181716868841E-002
 Born           2   8.3828236081617198E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9741963259407860     
 Born           1   3.4466175369359066E-002
 Born           2   9.1872181594924106E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.145319768668465     
 Born           1   2.7543786450940615E-002
 Born           2   5.1427853324017798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9419296540997966     
 Born           1   3.5165856023604787E-002
 Born           2   9.5408762950352532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324519707004765     
 Born           1   3.3731714896528806E-002
 Born           2   8.6952769837803236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6184117715712705     
 Born           1   3.3731714896525697E-002
 Born           2   8.6952769842504513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0685410095181105     
 Born           1   3.3731714896525801E-002
 Born           2   8.6952769840458705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0360890516489532     
 Born           1   3.5165856023606085E-002
 Born           2   9.5408762955375546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2991556937170143     
 Born           1   3.3731714896519126E-002
 Born           2   8.6952769839726774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0685410095172232     
 Born           1   3.3731714896522373E-002
 Born           2   8.6952769834553679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2988851247620348     
 Born           1   3.5165856023602317E-002
 Born           2   9.5408762953088706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0324519707005049     
 Born           1   3.3731714896516787E-002
 Born           2   8.6952769845671007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0685410095183601     
 Born           1   3.3731714896522332E-002
 Born           2   8.6952769839375736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6184117715708002     
 Born           1   3.3731714896517537E-002
 Born           2   8.6952769849497129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0360890516489825     
 Born           1   3.5165856023606799E-002
 Born           2   9.5408762954529244E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   906.97668160702790     
 Born           1   2.7543786450940615E-002
 Born           2   5.1427853324017798E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9419296540997966     
 Born           1   3.5165856023604787E-002
 Born           2   9.5408762950352532E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0324519707004765     
 Born           1   3.3731714896528806E-002
 Born           2   8.6952769837803236E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6184117715712705     
 Born           1   3.3731714896525697E-002
 Born           2   8.6952769842504513E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0685410095181105     
 Born           1   3.3731714896525801E-002
 Born           2   8.6952769840458705E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0360890516489532     
 Born           1   3.5165856023606085E-002
 Born           2   9.5408762955375546E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2991556937170143     
 Born           1   3.3731714896519126E-002
 Born           2   8.6952769839726774E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0685410095172232     
 Born           1   3.3731714896522373E-002
 Born           2   8.6952769834553679E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2988851247620348     
 Born           1   3.5165856023602317E-002
 Born           2   9.5408762953088706E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0324519707005049     
 Born           1   3.3731714896516787E-002
 Born           2   8.6952769845671007E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0685410095183601     
 Born           1   3.3731714896522332E-002
 Born           2   8.6952769839375736E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6184117715708002     
 Born           1   3.3731714896517537E-002
 Born           2   8.6952769849497129E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0360890516489825     
 Born           1   3.5165856023606799E-002
 Born           2   9.5408762954529244E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.434896469372958     
 Born           1   2.7883208062550742E-002
 Born           2   5.2808636987077004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9592666671070358     
 Born           1   3.5827934121903368E-002
 Born           2   9.8995660499020505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0912001928991177     
 Born           1   3.4331406378852757E-002
 Born           2   9.0113234599192865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708398254585335     
 Born           1   3.4331406378852541E-002
 Born           2   9.0113234600275115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1861687850829714     
 Born           1   3.4331406378863262E-002
 Born           2   9.0113234590669369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0949686077587981     
 Born           1   3.5827934121894917E-002
 Born           2   9.8995660503534201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4030646533706941     
 Born           1   3.4331406378854672E-002
 Born           2   9.0113234592303844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1861687850820601     
 Born           1   3.4331406378851646E-002
 Born           2   9.0113234596368152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4027903154527896     
 Born           1   3.5827934121889116E-002
 Born           2   9.8995660511507478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0912001928991404     
 Born           1   3.4331406378851959E-002
 Born           2   9.0113234596882769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1861687850832343     
 Born           1   3.4331406378852472E-002
 Born           2   9.0113234593249201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708398254580366     
 Born           1   3.4331406378861201E-002
 Born           2   9.0113234598320285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0949686077588283     
 Born           1   3.5827934121904874E-002
 Born           2   9.8995660500413718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   892.09885904008183     
 Born           1   2.7883208062550742E-002
 Born           2   5.2808636987077004E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9592666671070358     
 Born           1   3.5827934121903368E-002
 Born           2   9.8995660499020505E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0912001928991177     
 Born           1   3.4331406378852757E-002
 Born           2   9.0113234599192865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6708398254585335     
 Born           1   3.4331406378852541E-002
 Born           2   9.0113234600275115E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1861687850829714     
 Born           1   3.4331406378863262E-002
 Born           2   9.0113234590669369E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0949686077587981     
 Born           1   3.5827934121894917E-002
 Born           2   9.8995660503534201E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4030646533706941     
 Born           1   3.4331406378854672E-002
 Born           2   9.0113234592303844E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1861687850820601     
 Born           1   3.4331406378851646E-002
 Born           2   9.0113234596368152E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4027903154527896     
 Born           1   3.5827934121889116E-002
 Born           2   9.8995660511507478E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0912001928991404     
 Born           1   3.4331406378851959E-002
 Born           2   9.0113234596882769E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1861687850832343     
 Born           1   3.4331406378852472E-002
 Born           2   9.0113234593249201E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6708398254580366     
 Born           1   3.4331406378861201E-002
 Born           2   9.0113234598320285E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0949686077588283     
 Born           1   3.5827934121904874E-002
 Born           2   9.8995660500413718E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.862573502606438     
 Born           1   2.8097496084072259E-002
 Born           2   5.3999827720110682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.009266612400824     
 Born           1   3.6363161868555698E-002
 Born           2   1.0236371894926832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1392003229198777     
 Born           1   3.4807274101321693E-002
 Born           2   9.3065876522750951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7140797997235411     
 Born           1   3.4807274101310494E-002
 Born           2   9.3065876517062833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2822912954451402     
 Born           1   3.4807274101301793E-002
 Born           2   9.3065876521182951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1430909913565572     
 Born           1   3.6363161868559472E-002
 Born           2   1.0236371895292692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4882493698211832     
 Born           1   3.4807274101309918E-002
 Born           2   9.3065876520169764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2822912954442049     
 Born           1   3.4807274101309509E-002
 Born           2   9.3065876520514987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4879723219942500     
 Born           1   3.6363161868556648E-002
 Born           2   1.0236371895246760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1392003229199048     
 Born           1   3.4807274101305331E-002
 Born           2   9.3065876527187872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2822912954454209     
 Born           1   3.4807274101306740E-002
 Born           2   9.3065876516736489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7140797997230113     
 Born           1   3.4807274101308260E-002
 Born           2   9.3065876529899665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1430909913565874     
 Born           1   3.6363161868558924E-002
 Born           2   1.0236371895614811E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   873.47516323889727     
 Born           1   2.8097496084072259E-002
 Born           2   5.3999827720110682E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.009266612400824     
 Born           1   3.6363161868555698E-002
 Born           2   1.0236371894926832E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1392003229198777     
 Born           1   3.4807274101321693E-002
 Born           2   9.3065876522750951E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7140797997235411     
 Born           1   3.4807274101310494E-002
 Born           2   9.3065876517062833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2822912954451402     
 Born           1   3.4807274101301793E-002
 Born           2   9.3065876521182951E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1430909913565572     
 Born           1   3.6363161868559472E-002
 Born           2   1.0236371895292692E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4882493698211832     
 Born           1   3.4807274101309918E-002
 Born           2   9.3065876520169764E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2822912954442049     
 Born           1   3.4807274101309509E-002
 Born           2   9.3065876520514987E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4879723219942500     
 Born           1   3.6363161868556648E-002
 Born           2   1.0236371895246760E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1392003229199048     
 Born           1   3.4807274101305331E-002
 Born           2   9.3065876527187872E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2822912954454209     
 Born           1   3.4807274101306740E-002
 Born           2   9.3065876516736489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7140797997230113     
 Born           1   3.4807274101308260E-002
 Born           2   9.3065876529899665E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1430909913565874     
 Born           1   3.6363161868558924E-002
 Born           2   1.0236371895614811E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.617491233722802     
 Born           1   2.8104629160679871E-002
 Born           2   5.4821644365626418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.999876919377940     
 Born           1   3.6664466650155020E-002
 Born           2   1.0516559105458886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1671467578468930     
 Born           1   3.5057818956715038E-002
 Born           2   9.5497531180300453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7400402127295176     
 Born           1   3.5057818956714504E-002
 Born           2   9.5497531182424364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3382841579637548     
 Born           1   3.5057818956719965E-002
 Born           2   9.5497531177120407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1711374226857578     
 Born           1   3.6664466650157206E-002
 Born           2   1.0516559105053215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5384073408111290     
 Born           1   3.5057818956714913E-002
 Born           2   9.5497531181013600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3382841579627982     
 Born           1   3.5057818956710285E-002
 Born           2   9.5497531189265450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5381294216735046     
 Born           1   3.6664466650158753E-002
 Born           2   1.0516559105045145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1671467578469215     
 Born           1   3.5057818956719458E-002
 Born           2   9.5497531167353507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3382841579640532     
 Born           1   3.5057818956716766E-002
 Born           2   9.5497531182179307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7400402127289665     
 Born           1   3.5057818956715642E-002
 Born           2   9.5497531181148705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1711374226857902     
 Born           1   3.6664466650154111E-002
 Born           2   1.0516559104954987E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   849.52340239978685     
 Born           1   2.8104629160679871E-002
 Born           2   5.4821644365626418E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.999876919377940     
 Born           1   3.6664466650155020E-002
 Born           2   1.0516559105458886E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1671467578468930     
 Born           1   3.5057818956715038E-002
 Born           2   9.5497531180300453E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7400402127295176     
 Born           1   3.5057818956714504E-002
 Born           2   9.5497531182424364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3382841579637548     
 Born           1   3.5057818956719965E-002
 Born           2   9.5497531177120407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1711374226857578     
 Born           1   3.6664466650157206E-002
 Born           2   1.0516559105053215E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5384073408111290     
 Born           1   3.5057818956714913E-002
 Born           2   9.5497531181013600E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3382841579627982     
 Born           1   3.5057818956710285E-002
 Born           2   9.5497531189265450E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5381294216735046     
 Born           1   3.6664466650158753E-002
 Born           2   1.0516559105045145E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1671467578469215     
 Born           1   3.5057818956719458E-002
 Born           2   9.5497531167353507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3382841579640532     
 Born           1   3.5057818956716766E-002
 Born           2   9.5497531182179307E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7400402127289665     
 Born           1   3.5057818956715642E-002
 Born           2   9.5497531181148705E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1711374226857902     
 Born           1   3.6664466650154111E-002
 Born           2   1.0516559104954987E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.681200332237410     
 Born           1   2.7834688425787769E-002
 Born           2   5.5104553481822507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.816808351117357     
 Born           1   3.6631881103654028E-002
 Born           2   1.0704231520631912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1663144698226127     
 Born           1   3.4988930419817141E-002
 Born           2   9.7086387644413841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7411045094418376     
 Born           1   3.4988930419811222E-002
 Born           2   9.7086387632063084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3366838280066720     
 Born           1   3.4988930419822435E-002
 Born           2   9.7086387632363909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1703693848628034     
 Born           1   3.6631881103652189E-002
 Born           2   1.0704231520037595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5382323801224187     
 Born           1   3.4988930419822865E-002
 Born           2   9.7086387631295672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3366838280057056     
 Born           1   3.4988930419815920E-002
 Born           2   9.7086387646753291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5379561313668404     
 Born           1   3.6631881103656394E-002
 Born           2   1.0704231520108070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1663144698226406     
 Born           1   3.4988930419815545E-002
 Born           2   9.7086387637590983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3366838280069731     
 Born           1   3.4988930419817404E-002
 Born           2   9.7086387636955370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7411045094412714     
 Born           1   3.4988930419823643E-002
 Born           2   9.7086387632902216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1703693848628345     
 Born           1   3.6631881103661244E-002
 Born           2   1.0704231520413846E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   819.29217699909088     
 Born           1   2.7834688425787769E-002
 Born           2   5.5104553481822507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.816808351117357     
 Born           1   3.6631881103654028E-002
 Born           2   1.0704231520631912E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1663144698226127     
 Born           1   3.4988930419817141E-002
 Born           2   9.7086387644413841E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7411045094418376     
 Born           1   3.4988930419811222E-002
 Born           2   9.7086387632063084E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3366838280066720     
 Born           1   3.4988930419822435E-002
 Born           2   9.7086387632363909E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1703693848628034     
 Born           1   3.6631881103652189E-002
 Born           2   1.0704231520037595E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5382323801224187     
 Born           1   3.4988930419822865E-002
 Born           2   9.7086387631295672E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3366838280057056     
 Born           1   3.4988930419815920E-002
 Born           2   9.7086387646753291E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5379561313668404     
 Born           1   3.6631881103656394E-002
 Born           2   1.0704231520108070E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1663144698226406     
 Born           1   3.4988930419815545E-002
 Born           2   9.7086387637590983E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3366838280069731     
 Born           1   3.4988930419817404E-002
 Born           2   9.7086387636955370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7411045094412714     
 Born           1   3.4988930419823643E-002
 Born           2   9.7086387632902216E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1703693848628345     
 Born           1   3.6631881103661244E-002
 Born           2   1.0704231520413846E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   69.077822549252389     
 Born           1   2.7259612890243094E-002
 Born           2   5.4751465375461709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.358183909767474     
 Born           1   3.6209569325495579E-002
 Born           2   1.0773636880913053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1317679142878183     
 Born           1   3.4549125511983435E-002
 Born           2   9.7604279584980529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7129148710467721     
 Born           1   3.4549125511992844E-002
 Born           2   9.7604279583315222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2676097217000484     
 Born           1   3.4549125511982970E-002
 Born           2   9.7604279585072944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1358418383877105     
 Born           1   3.6209569325498549E-002
 Born           2   1.0773636880878691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4790317341201362     
 Born           1   3.4549125511991838E-002
 Born           2   9.7604279577723219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2676097216990891     
 Born           1   3.4549125511972908E-002
 Born           2   9.7604279594808090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4787600492951443     
 Born           1   3.6209569325491082E-002
 Born           2   1.0773636881083201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1317679142878445     
 Born           1   3.4549125511987883E-002
 Born           2   9.7604279591542310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2676097217003530     
 Born           1   3.4549125511975913E-002
 Born           2   9.7604279585302700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7129148710461912     
 Born           1   3.4549125511996459E-002
 Born           2   9.7604279584257312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1358418383877371     
 Born           1   3.6209569325501345E-002
 Born           2   1.0773636880508947E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   783.12125043028584     
 Born           1   2.7259612890243094E-002
 Born           2   5.4751465375461709E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.358183909767474     
 Born           1   3.6209569325495579E-002
 Born           2   1.0773636880913053E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1317679142878183     
 Born           1   3.4549125511983435E-002
 Born           2   9.7604279584980529E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7129148710467721     
 Born           1   3.4549125511992844E-002
 Born           2   9.7604279583315222E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2676097217000484     
 Born           1   3.4549125511982970E-002
 Born           2   9.7604279585072944E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1358418383877105     
 Born           1   3.6209569325498549E-002
 Born           2   1.0773636880878691E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4790317341201362     
 Born           1   3.4549125511991838E-002
 Born           2   9.7604279577723219E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2676097216990891     
 Born           1   3.4549125511972908E-002
 Born           2   9.7604279594808090E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4787600492951443     
 Born           1   3.6209569325491082E-002
 Born           2   1.0773636881083201E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1317679142878445     
 Born           1   3.4549125511987883E-002
 Born           2   9.7604279591542310E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2676097217003530     
 Born           1   3.4549125511975913E-002
 Born           2   9.7604279585302700E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7129148710461912     
 Born           1   3.4549125511996459E-002
 Born           2   9.7604279584257312E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1358418383877371     
 Born           1   3.6209569325501345E-002
 Born           2   1.0773636880508947E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   68.236566025598705     
 Born           1   2.6414224129454177E-002
 Born           2   5.3788787069169456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.576615409630341     
 Born           1   3.5417019941307193E-002
 Born           2   1.0720202245662535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0650784318139714     
 Born           1   3.3758949969425578E-002
 Born           2   9.7015704628480067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567428592161479     
 Born           1   3.3758949969432309E-002
 Born           2   9.7015704620190122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1342031681443308     
 Born           1   3.3758949969430033E-002
 Born           2   9.7015704623018941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0691247715594394     
 Born           1   3.5417019941313216E-002
 Born           2   1.0720202245404543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3634921105102649     
 Born           1   3.3758949969429311E-002
 Born           2   9.7015704625694793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1342031681433848     
 Born           1   3.3758949969433412E-002
 Born           2   9.7015704623564552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3632276631096909     
 Born           1   3.5417019941317983E-002
 Born           2   1.0720202245204979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0650784318139954     
 Born           1   3.3758949969423080E-002
 Born           2   9.7015704624544603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1342031681446372     
 Born           1   3.3758949969424690E-002
 Born           2   9.7015704631783238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567428592155604     
 Born           1   3.3758949969423420E-002
 Born           2   9.7015704625237530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0691247715594665     
 Born           1   3.5417019941309344E-002
 Born           2   1.0720202245431070E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   742.92171889372389     
 Born           1   2.6414224129454177E-002
 Born           2   5.3788787069169456E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.576615409630341     
 Born           1   3.5417019941307193E-002
 Born           2   1.0720202245662535E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0650784318139714     
 Born           1   3.3758949969425578E-002
 Born           2   9.7015704628480067E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6567428592161479     
 Born           1   3.3758949969432309E-002
 Born           2   9.7015704620190122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1342031681443308     
 Born           1   3.3758949969430033E-002
 Born           2   9.7015704623018941E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0691247715594394     
 Born           1   3.5417019941313216E-002
 Born           2   1.0720202245404543E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3634921105102649     
 Born           1   3.3758949969429311E-002
 Born           2   9.7015704625694793E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1342031681433848     
 Born           1   3.3758949969433412E-002
 Born           2   9.7015704623564552E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3632276631096909     
 Born           1   3.5417019941317983E-002
 Born           2   1.0720202245204979E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0650784318139954     
 Born           1   3.3758949969423080E-002
 Born           2   9.7015704624544603E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1342031681446372     
 Born           1   3.3758949969424690E-002
 Born           2   9.7015704631783238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6567428592155604     
 Born           1   3.3758949969423420E-002
 Born           2   9.7015704625237530E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0691247715594665     
 Born           1   3.5417019941309344E-002
 Born           2   1.0720202245431070E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   64.227070848507594     
 Born           1   2.5392196596548740E-002
 Born           2   5.2369881799398880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.503401465445863     
 Born           1   3.4352492444625127E-002
 Born           2   1.0564160091773673E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9746481071074857     
 Born           1   3.2713767826154067E-002
 Born           2   9.5509219969055025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5797929662972141     
 Born           1   3.2713767826153234E-002
 Born           2   9.5509219964992140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9532764186305851     
 Born           1   3.2713767826155482E-002
 Born           2   9.5509219965261741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9786283507378952     
 Born           1   3.4352492444619707E-002
 Born           2   1.0564160090866670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2062624307080654     
 Born           1   3.2713767826152651E-002
 Born           2   9.5509219967447817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9532764186296632     
 Born           1   3.2713767826150139E-002
 Born           2   9.5509219972450069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2060070951918780     
 Born           1   3.4352492444617869E-002
 Born           2   1.0564160091422750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9746481071075102     
 Born           1   3.2713767826152589E-002
 Born           2   9.5509219966194276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9532764186308906     
 Born           1   3.2713767826149660E-002
 Born           2   9.5509219965747599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5797929662966270     
 Born           1   3.2713767826149862E-002
 Born           2   9.5509219969596530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9786283507379192     
 Born           1   3.4352492444627653E-002
 Born           2   1.0564160091285877E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   701.76780007324476     
 Born           1   2.5392196596548740E-002
 Born           2   5.2369881799398880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.503401465445863     
 Born           1   3.4352492444625127E-002
 Born           2   1.0564160091773673E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9746481071074857     
 Born           1   3.2713767826154067E-002
 Born           2   9.5509219969055025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5797929662972141     
 Born           1   3.2713767826153234E-002
 Born           2   9.5509219964992140E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9532764186305851     
 Born           1   3.2713767826155482E-002
 Born           2   9.5509219965261741E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9786283507378952     
 Born           1   3.4352492444619707E-002
 Born           2   1.0564160090866670E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2062624307080654     
 Born           1   3.2713767826152651E-002
 Born           2   9.5509219967447817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9532764186296632     
 Born           1   3.2713767826150139E-002
 Born           2   9.5509219972450069E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2060070951918780     
 Born           1   3.4352492444617869E-002
 Born           2   1.0564160091422750E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9746481071075102     
 Born           1   3.2713767826152589E-002
 Born           2   9.5509219966194276E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9532764186308906     
 Born           1   3.2713767826149660E-002
 Born           2   9.5509219965747599E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5797929662966270     
 Born           1   3.2713767826149862E-002
 Born           2   9.5509219969596530E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9786283507379192     
 Born           1   3.4352492444627653E-002
 Born           2   1.0564160091285877E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   57.698653752981876     
 Born           1   2.4317777447665466E-002
 Born           2   5.0725963866187907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.226994148063847     
 Born           1   3.3164109536152814E-002
 Born           2   1.0343965258652602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8732283051557199     
 Born           1   3.1555818397266115E-002
 Born           2   9.3436642009339698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4930696152759273     
 Born           1   3.1555818397269092E-002
 Born           2   9.3436642010189956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7503471360717446     
 Born           1   3.1555818397267010E-002
 Born           2   9.3436642005031254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771188736693776     
 Born           1   3.3164109536144487E-002
 Born           2   1.0343965259707434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0296238879102129     
 Born           1   3.1555818397269876E-002
 Born           2   9.3436642004916532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7503471360708494     
 Born           1   3.1555818397264505E-002
 Born           2   9.3436642021368257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0293783914696979     
 Born           1   3.3164109536142378E-002
 Born           2   1.0343965259428427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8732283051557470     
 Born           1   3.1555818397268114E-002
 Born           2   9.3436642009814321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7503471360720457     
 Born           1   3.1555818397265976E-002
 Born           2   9.3436642006586719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4930696152753464     
 Born           1   3.1555818397278369E-002
 Born           2   9.3436642008750746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771188736694051     
 Born           1   3.3164109536146270E-002
 Born           2   1.0343965259123051E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   662.99576159911567     
 Born           1   2.4317777447665466E-002
 Born           2   5.0725963866187907E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.226994148063847     
 Born           1   3.3164109536152814E-002
 Born           2   1.0343965258652602E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8732283051557199     
 Born           1   3.1555818397266115E-002
 Born           2   9.3436642009339698E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4930696152759273     
 Born           1   3.1555818397269092E-002
 Born           2   9.3436642010189956E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7503471360717446     
 Born           1   3.1555818397267010E-002
 Born           2   9.3436642005031254E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8771188736693776     
 Born           1   3.3164109536144487E-002
 Born           2   1.0343965259707434E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0296238879102129     
 Born           1   3.1555818397269876E-002
 Born           2   9.3436642004916532E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7503471360708494     
 Born           1   3.1555818397264505E-002
 Born           2   9.3436642021368257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0293783914696979     
 Born           1   3.3164109536142378E-002
 Born           2   1.0343965259428427E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8732283051557470     
 Born           1   3.1555818397268114E-002
 Born           2   9.3436642009814321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7503471360720457     
 Born           1   3.1555818397265976E-002
 Born           2   9.3436642006586719E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4930696152753464     
 Born           1   3.1555818397278369E-002
 Born           2   9.3436642008750746E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8771188736694051     
 Born           1   3.3164109536146270E-002
 Born           2   1.0343965259123051E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   49.569691865645979     
 Born           1   2.3311656105026272E-002
 Born           2   4.9097753025837487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.853312387833212     
 Born           1   3.2007438217336870E-002
 Born           2   1.0104100511102423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742540400421132     
 Born           1   3.0433697086185409E-002
 Born           2   9.1202281494038323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4082037582871676     
 Born           1   3.0433697086167780E-002
 Born           2   9.1202281501539837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523024632624258     
 Born           1   3.0433697086186869E-002
 Born           2   9.1202281490869648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780484689434295     
 Born           1   3.2007438217335253E-002
 Born           2   1.0104100511070767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8570779050286106     
 Born           1   3.0433697086172579E-002
 Born           2   9.1202281497779132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523024632615607     
 Born           1   3.0433697086177106E-002
 Born           2   9.1202281489985345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8568417996833517     
 Born           1   3.2007438217336925E-002
 Born           2   1.0104100511252653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742540400421323     
 Born           1   3.0433697086177585E-002
 Born           2   9.1202281488768098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523024632627260     
 Born           1   3.0433697086179629E-002
 Born           2   9.1202281492849685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4082037582865938     
 Born           1   3.0433697086173963E-002
 Born           2   9.1202281498539632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780484689434433     
 Born           1   3.2007438217337196E-002
 Born           2   1.0104100511110265E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   629.36823329956792     
 Born           1   2.3311656105026272E-002
 Born           2   4.9097753025837487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.853312387833212     
 Born           1   3.2007438217336870E-002
 Born           2   1.0104100511102423E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7742540400421132     
 Born           1   3.0433697086185409E-002
 Born           2   9.1202281494038323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4082037582871676     
 Born           1   3.0433697086167780E-002
 Born           2   9.1202281501539837E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5523024632624258     
 Born           1   3.0433697086186869E-002
 Born           2   9.1202281490869648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7780484689434295     
 Born           1   3.2007438217335253E-002
 Born           2   1.0104100511070767E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8570779050286106     
 Born           1   3.0433697086172579E-002
 Born           2   9.1202281497779132E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5523024632615607     
 Born           1   3.0433697086177106E-002
 Born           2   9.1202281489985345E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8568417996833517     
 Born           1   3.2007438217336925E-002
 Born           2   1.0104100511252653E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7742540400421323     
 Born           1   3.0433697086177585E-002
 Born           2   9.1202281488768098E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5523024632627260     
 Born           1   3.0433697086179629E-002
 Born           2   9.1202281492849685E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4082037582865938     
 Born           1   3.0433697086173963E-002
 Born           2   9.1202281498539632E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7780484689434433     
 Born           1   3.2007438217337196E-002
 Born           2   1.0104100511110265E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.690272231861016     
 Born           1   2.2468845906030908E-002
 Born           2   4.7685593108164695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.481747182203158     
 Born           1   3.1013125927720583E-002
 Born           2   9.8844661680600046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6890346736886088     
 Born           1   2.9471693609481164E-002
 Born           2   8.9167321719245261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3350091560892716     
 Born           1   2.9471693609475186E-002
 Born           2   8.9167321722897613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3817764003513240     
 Born           1   2.9471693609482177E-002
 Born           2   8.9167321717098500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6927417747117661     
 Born           1   3.1013125927716035E-002
 Born           2   9.8844661681423850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7084237937144433     
 Born           1   2.9471693609479106E-002
 Born           2   8.9167321717925434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3817764003504793     
 Born           1   2.9471693609483464E-002
 Born           2   8.9167321718467495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7081956633157533     
 Born           1   3.1013125927719702E-002
 Born           2   9.8844661679852190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6890346736886293     
 Born           1   2.9471693609484605E-002
 Born           2   8.9167321722053927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3817764003516224     
 Born           1   2.9471693609481476E-002
 Born           2   8.9167321720722703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3350091560887098     
 Born           1   2.9471693609483086E-002
 Born           2   8.9167321718858458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6927417747117888     
 Born           1   3.1013125927721479E-002
 Born           2   9.8844661685158479E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   602.70059274840548     
 Born           1   2.2468845906030908E-002
 Born           2   4.7685593108164695E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.481747182203158     
 Born           1   3.1013125927720583E-002
 Born           2   9.8844661680600046E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6890346736886088     
 Born           1   2.9471693609481164E-002
 Born           2   8.9167321719245261E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3350091560892716     
 Born           1   2.9471693609475186E-002
 Born           2   8.9167321722897613E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3817764003513240     
 Born           1   2.9471693609482177E-002
 Born           2   8.9167321717098500E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6927417747117661     
 Born           1   3.1013125927716035E-002
 Born           2   9.8844661681423850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7084237937144433     
 Born           1   2.9471693609479106E-002
 Born           2   8.9167321717925434E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3817764003504793     
 Born           1   2.9471693609483464E-002
 Born           2   8.9167321718467495E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7081956633157533     
 Born           1   3.1013125927719702E-002
 Born           2   9.8844661679852190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6890346736886293     
 Born           1   2.9471693609484605E-002
 Born           2   8.9167321722053927E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3817764003516224     
 Born           1   2.9471693609481476E-002
 Born           2   8.9167321720722703E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3350091560887098     
 Born           1   2.9471693609483086E-002
 Born           2   8.9167321718858458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6927417747117888     
 Born           1   3.1013125927721479E-002
 Born           2   9.8844661685158479E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   31.651479655808988     
 Born           1   2.1852912296218229E-002
 Born           2   4.6630931502507120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.184757748401649     
 Born           1   3.0274020717255535E-002
 Born           2   9.7150426916741843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6256246861930994     
 Born           1   2.8757808910178317E-002
 Born           2   8.7602277944933717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2804900709950551     
 Born           1   2.8757808910176548E-002
 Born           2   8.7602277940972937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2548893508141861     
 Born           1   2.8757808910177322E-002
 Born           2   8.7602277944136137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6292647143065158     
 Born           1   3.0274020717257835E-002
 Born           2   9.7150426915090061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5977730911930115     
 Born           1   2.8757808910176527E-002
 Born           2   8.7602277947114034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2548893508133627     
 Born           1   2.8757808910164079E-002
 Born           2   8.7602277951524094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5975508437168271     
 Born           1   3.0274020717255126E-002
 Born           2   9.7150426914737546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6256246861931229     
 Born           1   2.8757808910181266E-002
 Born           2   8.7602277945351081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2548893508144836     
 Born           1   2.8757808910165820E-002
 Born           2   8.7602277950058063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2804900709945097     
 Born           1   2.8757808910179507E-002
 Born           2   8.7602277943173677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6292647143065353     
 Born           1   3.0274020717252478E-002
 Born           2   9.7150426916876948E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   583.93931443008125     
 Born           1   2.1852912296218229E-002
 Born           2   4.6630931502507120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.184757748401649     
 Born           1   3.0274020717255535E-002
 Born           2   9.7150426916741843E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6256246861930994     
 Born           1   2.8757808910178317E-002
 Born           2   8.7602277944933717E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2804900709950551     
 Born           1   2.8757808910176548E-002
 Born           2   8.7602277940972937E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2548893508141861     
 Born           1   2.8757808910177322E-002
 Born           2   8.7602277944136137E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6292647143065158     
 Born           1   3.0274020717257835E-002
 Born           2   9.7150426915090061E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5977730911930115     
 Born           1   2.8757808910176527E-002
 Born           2   8.7602277947114034E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2548893508133627     
 Born           1   2.8757808910164079E-002
 Born           2   8.7602277951524094E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5975508437168271     
 Born           1   3.0274020717255126E-002
 Born           2   9.7150426914737546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6256246861931229     
 Born           1   2.8757808910181266E-002
 Born           2   8.7602277945351081E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2548893508144836     
 Born           1   2.8757808910165820E-002
 Born           2   8.7602277950058063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2804900709945097     
 Born           1   2.8757808910179507E-002
 Born           2   8.7602277943173677E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6292647143065353     
 Born           1   3.0274020717252478E-002
 Born           2   9.7150426916876948E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   22.763934875011714     
 Born           1   2.1500477321760515E-002
 Born           2   4.6019868445833375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.006876427843389     
 Born           1   2.9846822223602309E-002
 Born           2   9.6150862288040564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5889529878717323     
 Born           1   2.8345587070802255E-002
 Born           2   8.6680422608148593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2489415626181657     
 Born           1   2.8345587070808462E-002
 Born           2   8.6680422608213524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1815064704516631     
 Born           1   2.8345587070811848E-002
 Born           2   8.6680422607318528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5925535331840579     
 Born           1   2.9846822223599950E-002
 Born           2   9.6150862291021104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5337675412626810     
 Born           1   2.8345587070810689E-002
 Born           2   8.6680422606536873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1815064704508593     
 Born           1   2.8345587070807515E-002
 Born           2   8.6680422612621524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5335486791495283     
 Born           1   2.9846822223598579E-002
 Born           2   9.6150862294433088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5889529878717492     
 Born           1   2.8345587070808882E-002
 Born           2   8.6680422608839840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1815064704519607     
 Born           1   2.8345587070811525E-002
 Born           2   8.6680422610250495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2489415626176186     
 Born           1   2.8345587070798588E-002
 Born           2   8.6680422614647776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5925535331840877     
 Born           1   2.9846822223603318E-002
 Born           2   9.6150862294064852E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   573.45459886358310     
 Born           1   2.1500477321760515E-002
 Born           2   4.6019868445833375E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.006876427843389     
 Born           1   2.9846822223602309E-002
 Born           2   9.6150862288040564E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5889529878717323     
 Born           1   2.8345587070802255E-002
 Born           2   8.6680422608148593E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2489415626181657     
 Born           1   2.8345587070808462E-002
 Born           2   8.6680422608213524E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1815064704516631     
 Born           1   2.8345587070811848E-002
 Born           2   8.6680422607318528E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5925535331840579     
 Born           1   2.9846822223599950E-002
 Born           2   9.6150862291021104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5337675412626810     
 Born           1   2.8345587070810689E-002
 Born           2   8.6680422606536873E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1815064704508593     
 Born           1   2.8345587070807515E-002
 Born           2   8.6680422612621524E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5335486791495283     
 Born           1   2.9846822223598579E-002
 Born           2   9.6150862294433088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5889529878717492     
 Born           1   2.8345587070808882E-002
 Born           2   8.6680422608839840E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1815064704519607     
 Born           1   2.8345587070811525E-002
 Born           2   8.6680422610250495E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2489415626176186     
 Born           1   2.8345587070798588E-002
 Born           2   8.6680422614647776E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5925535331840877     
 Born           1   2.9846822223603318E-002
 Born           2   9.6150862294064852E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   51.043588434274234     
 Born           1   2.0135315110837933E-002
 Born           2   4.3607094392453304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.274853678776489     
 Born           1   2.8165548363149787E-002
 Born           2   9.2095945440958180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4445014953001287     
 Born           1   2.6725658217285647E-002
 Born           2   8.2949411063406629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1245587860315580     
 Born           1   2.6725658217288988E-002
 Born           2   8.2949411062343867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8924438001989712     
 Born           1   2.6725658217286088E-002
 Born           2   8.2949411063521717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4479423589875791     
 Born           1   2.8165548363154172E-002
 Born           2   9.2095945434717173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2815672894591872     
 Born           1   2.6725658217285155E-002
 Born           2   8.2949411066353219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8924438001981994     
 Born           1   2.6725658217291080E-002
 Born           2   8.2949411065422107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2813616611262493     
 Born           1   2.8165548363155012E-002
 Born           2   9.2095945436330927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4445014953001496     
 Born           1   2.6725658217286397E-002
 Born           2   8.2949411063782929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8924438001992669     
 Born           1   2.6725658217289134E-002
 Born           2   8.2949411069184885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1245587860310349     
 Born           1   2.6725658217287215E-002
 Born           2   8.2949411064833466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4479423589876053     
 Born           1   2.8165548363153721E-002
 Born           2   9.2095945440166007E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   534.40886477405263     
 Born           1   2.0135315110837933E-002
 Born           2   4.3607094392453304E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.274853678776489     
 Born           1   2.8165548363149787E-002
 Born           2   9.2095945440958180E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4445014953001287     
 Born           1   2.6725658217285647E-002
 Born           2   8.2949411063406629E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1245587860315580     
 Born           1   2.6725658217288988E-002
 Born           2   8.2949411062343867E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8924438001989712     
 Born           1   2.6725658217286088E-002
 Born           2   8.2949411063521717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4479423589875791     
 Born           1   2.8165548363154172E-002
 Born           2   9.2095945434717173E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2815672894591872     
 Born           1   2.6725658217285155E-002
 Born           2   8.2949411066353219E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8924438001981994     
 Born           1   2.6725658217291080E-002
 Born           2   8.2949411065422107E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2813616611262493     
 Born           1   2.8165548363155012E-002
 Born           2   9.2095945436330927E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4445014953001496     
 Born           1   2.6725658217286397E-002
 Born           2   8.2949411063782929E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8924438001992669     
 Born           1   2.6725658217289134E-002
 Born           2   8.2949411069184885E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1245587860310349     
 Born           1   2.6725658217287215E-002
 Born           2   8.2949411064833466E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4479423589876053     
 Born           1   2.8165548363153721E-002
 Born           2   9.2095945440166007E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.84094714123478     
 Born           1   1.5685856893243165E-002
 Born           2   3.5335960296860625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6347545861056680     
 Born           1   2.2444684465474690E-002
 Born           2   7.7262144984497884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9518382057681634     
 Born           1   2.1234852456150661E-002
 Born           2   6.9371448590229657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6993648671907478     
 Born           1   2.1234852456147861E-002
 Born           2   6.9371448590075117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9065360903244697     
 Born           1   2.1234852456148718E-002
 Born           2   6.9371448592598747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9546979503813247     
 Born           1   2.2444684465476431E-002
 Born           2   7.7262144984568208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4207256699853672     
 Born           1   2.1234852456144974E-002
 Born           2   6.9371448596484460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9065360903238062     
 Born           1   2.1234852456149079E-002
 Born           2   6.9371448592844088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4205642862364840     
 Born           1   2.2444684465476258E-002
 Born           2   7.7262144982086483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9518382057681825     
 Born           1   2.1234852456150203E-002
 Born           2   6.9371448591035287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9065360903246931     
 Born           1   2.1234852456145467E-002
 Born           2   6.9371448594411790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6993648671902879     
 Born           1   2.1234852456148392E-002
 Born           2   6.9371448592184351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9546979503813329     
 Born           1   2.2444684465477489E-002
 Born           2   7.7262144983444107E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   422.52550589068738     
 Born           1   1.5685856893243165E-002
 Born           2   3.5335960296860625E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6347545861056680     
 Born           1   2.2444684465474690E-002
 Born           2   7.7262144984497884E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9518382057681634     
 Born           1   2.1234852456150661E-002
 Born           2   6.9371448590229657E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6993648671907478     
 Born           1   2.1234852456147861E-002
 Born           2   6.9371448590075117E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9065360903244697     
 Born           1   2.1234852456148718E-002
 Born           2   6.9371448592598747E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9546979503813247     
 Born           1   2.2444684465476431E-002
 Born           2   7.7262144984568208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4207256699853672     
 Born           1   2.1234852456144974E-002
 Born           2   6.9371448596484460E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9065360903238062     
 Born           1   2.1234852456149079E-002
 Born           2   6.9371448592844088E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4205642862364840     
 Born           1   2.2444684465476258E-002
 Born           2   7.7262144982086483E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9518382057681825     
 Born           1   2.1234852456150203E-002
 Born           2   6.9371448591035287E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9065360903246931     
 Born           1   2.1234852456145467E-002
 Born           2   6.9371448594411790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6993648671902879     
 Born           1   2.1234852456148392E-002
 Born           2   6.9371448592184351E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9546979503813329     
 Born           1   2.2444684465477489E-002
 Born           2   7.7262144983444107E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.585377619597011     
 Born           1   1.1850905115818934E-002
 Born           2   2.7755915140922837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3072282994903244     
 Born           1   1.7259641153364213E-002
 Born           2   6.2811641755727260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5040408294335719     
 Born           1   1.6281283544056564E-002
 Born           2   5.6205513581329518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3118837927034812     
 Born           1   1.6281283544054656E-002
 Born           2   5.6205513582250033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0103749303342413     
 Born           1   1.6281283544057751E-002
 Born           2   5.6205513580045091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5063341802589891     
 Born           1   1.7259641153361403E-002
 Born           2   6.2811641759812710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6375690352232657     
 Born           1   1.6281283544055794E-002
 Born           2   5.6205513581827810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0103749303337493     
 Born           1   1.6281283544054486E-002
 Born           2   5.6205513581524640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6374469313133209     
 Born           1   1.7259641153363460E-002
 Born           2   6.2811641756165088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5040408294335825     
 Born           1   1.6281283544057799E-002
 Born           2   5.6205513582618417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0103749303344403     
 Born           1   1.6281283544053629E-002
 Born           2   5.6205513582601802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3118837927031011     
 Born           1   1.6281283544055457E-002
 Born           2   5.6205513581688355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5063341802590000     
 Born           1   1.7259641153364386E-002
 Born           2   6.2811641753598334E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.31415431217681     
 Born           1   1.1850905115818934E-002
 Born           2   2.7755915140922837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3072282994903244     
 Born           1   1.7259641153364213E-002
 Born           2   6.2811641755727260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5040408294335719     
 Born           1   1.6281283544056564E-002
 Born           2   5.6205513581329518E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3118837927034812     
 Born           1   1.6281283544054656E-002
 Born           2   5.6205513582250033E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0103749303342413     
 Born           1   1.6281283544057751E-002
 Born           2   5.6205513580045091E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5063341802589891     
 Born           1   1.7259641153361403E-002
 Born           2   6.2811641759812710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6375690352232657     
 Born           1   1.6281283544055794E-002
 Born           2   5.6205513581827810E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0103749303337493     
 Born           1   1.6281283544054486E-002
 Born           2   5.6205513581524640E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6374469313133209     
 Born           1   1.7259641153363460E-002
 Born           2   6.2811641756165088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5040408294335825     
 Born           1   1.6281283544057799E-002
 Born           2   5.6205513582618417E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0103749303344403     
 Born           1   1.6281283544053629E-002
 Born           2   5.6205513582601802E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3118837927031011     
 Born           1   1.6281283544055457E-002
 Born           2   5.6205513581688355E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5063341802590000     
 Born           1   1.7259641153364386E-002
 Born           2   6.2811641753598334E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.495025685793163     
 Born           1   1.1153150596248461E-002
 Born           2   2.6945553765416396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4767679269915845     
 Born           1   1.6534916630504312E-002
 Born           2   6.1980360820238555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4437490514438351     
 Born           1   1.5560190637815802E-002
 Born           2   5.5387307553448173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2608763508541851     
 Born           1   1.5560190637817321E-002
 Born           2   5.5387307553724496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8897630951427655     
 Born           1   1.5560190637817391E-002
 Born           2   5.5387307549754662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4460141224570020     
 Born           1   1.6534916630502459E-002
 Born           2   6.1980360821492530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5328614601055488     
 Born           1   1.5560190637814764E-002
 Born           2   5.5387307554954035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8897630951422726     
 Born           1   1.5560190637817269E-002
 Born           2   5.5387307552573066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327458871535562     
 Born           1   1.6534916630500218E-002
 Born           2   6.1980360821722828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4437490514438467     
 Born           1   1.5560190637817805E-002
 Born           2   5.5387307550519601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8897630951429636     
 Born           1   1.5560190637817309E-002
 Born           2   5.5387307554342572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2608763508538008     
 Born           1   1.5560190637818317E-002
 Born           2   5.5387307554228765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4460141224570151     
 Born           1   1.6534916630502619E-002
 Born           2   6.1980360824024006E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.15852946513860     
 Born           1   1.1153150596248461E-002
 Born           2   2.6945553765416396E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4767679269915845     
 Born           1   1.6534916630504312E-002
 Born           2   6.1980360820238555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4437490514438351     
 Born           1   1.5560190637815802E-002
 Born           2   5.5387307553448173E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2608763508541851     
 Born           1   1.5560190637817321E-002
 Born           2   5.5387307553724496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8897630951427655     
 Born           1   1.5560190637817391E-002
 Born           2   5.5387307549754662E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4460141224570020     
 Born           1   1.6534916630502459E-002
 Born           2   6.1980360821492530E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5328614601055488     
 Born           1   1.5560190637814764E-002
 Born           2   5.5387307554954035E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8897630951422726     
 Born           1   1.5560190637817269E-002
 Born           2   5.5387307552573066E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5327458871535562     
 Born           1   1.6534916630500218E-002
 Born           2   6.1980360821722828E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4437490514438467     
 Born           1   1.5560190637817805E-002
 Born           2   5.5387307550519601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8897630951429636     
 Born           1   1.5560190637817309E-002
 Born           2   5.5387307554342572E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2608763508538008     
 Born           1   1.5560190637818317E-002
 Born           2   5.5387307554228765E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4460141224570151     
 Born           1   1.6534916630502619E-002
 Born           2   6.1980360824024006E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.691129250849869     
 Born           1   1.1270012453633602E-002
 Born           2   2.8516781147041798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8843804215173536     
 Born           1   1.7235597414297699E-002
 Born           2   6.6664887219110717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5095280321222493     
 Born           1   1.6161922122349969E-002
 Born           2   5.9516080115971837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3205245455531431     
 Born           1   1.6161922122349948E-002
 Born           2   5.9516080117098337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0215162500259387     
 Born           1   1.6161922122349657E-002
 Born           2   5.9516080120744482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5119882859357971     
 Born           1   1.7235597414298497E-002
 Born           2   6.6664887217136900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6496494037538949     
 Born           1   1.6161922122350115E-002
 Born           2   5.9516080119958042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0215162500254116     
 Born           1   1.6161922122347971E-002
 Born           2   5.9516080118506824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6495309469217889     
 Born           1   1.7235597414297713E-002
 Born           2   6.6664887218623531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5095280321222526     
 Born           1   1.6161922122350889E-002
 Born           2   5.9516080121311113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0215162500261594     
 Born           1   1.6161922122348297E-002
 Born           2   5.9516080120514997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3205245455527050     
 Born           1   1.6161922122346375E-002
 Born           2   5.9516080121937917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5119882859358060     
 Born           1   1.7235597414300075E-002
 Born           2   6.6664887218049581E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   293.93373355000381     
 Born           1   1.1270012453633602E-002
 Born           2   2.8516781147041798E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8843804215173536     
 Born           1   1.7235597414297699E-002
 Born           2   6.6664887219110717E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5095280321222493     
 Born           1   1.6161922122349969E-002
 Born           2   5.9516080115971837E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3205245455531431     
 Born           1   1.6161922122349948E-002
 Born           2   5.9516080117098337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0215162500259387     
 Born           1   1.6161922122349657E-002
 Born           2   5.9516080120744482E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5119882859357971     
 Born           1   1.7235597414298497E-002
 Born           2   6.6664887217136900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6496494037538949     
 Born           1   1.6161922122350115E-002
 Born           2   5.9516080119958042E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0215162500254116     
 Born           1   1.6161922122347971E-002
 Born           2   5.9516080118506824E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6495309469217889     
 Born           1   1.7235597414297713E-002
 Born           2   6.6664887218623531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5095280321222526     
 Born           1   1.6161922122350889E-002
 Born           2   5.9516080121311113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0215162500261594     
 Born           1   1.6161922122348297E-002
 Born           2   5.9516080120514997E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3205245455527050     
 Born           1   1.6161922122346375E-002
 Born           2   5.9516080121937917E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5119882859358060     
 Born           1   1.7235597414300075E-002
 Born           2   6.6664887218049581E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   45.997410250010141     
 Born           1   1.1406691289424920E-002
 Born           2   3.0213828212833096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5340208878071380     
 Born           1   1.8016834470640331E-002
 Born           2   7.1708138980190297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5825932732868793     
 Born           1   1.6835956888945066E-002
 Born           2   6.3965430905329310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3866438599382396     
 Born           1   1.6835956888943009E-002
 Born           2   6.3965430899053026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1678580448643006     
 Born           1   1.6835956888947953E-002
 Born           2   6.3965430903549863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5852648258359328     
 Born           1   1.8016834470648054E-002
 Born           2   7.1708138975179399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7792891392940562     
 Born           1   1.6835956888943304E-002
 Born           2   6.3965430905897608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1678580448637272     
 Born           1   1.6835956888941527E-002
 Born           2   6.3965430909438843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7791673343706469     
 Born           1   1.8016834470647912E-002
 Born           2   7.1708138972805633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5825932732868753     
 Born           1   1.6835956888947456E-002
 Born           2   6.3965430905911730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1678580448645288     
 Born           1   1.6835956888943245E-002
 Born           2   6.3965430903804502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3866438599377544     
 Born           1   1.6835956888947731E-002
 Born           2   6.3965430903421724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5852648258359443     
 Born           1   1.8016834470647520E-002
 Born           2   7.1708138977325279E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.81747674670447     
 Born           1   1.1406691289424920E-002
 Born           2   3.0213828212833096E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5340208878071380     
 Born           1   1.8016834470640331E-002
 Born           2   7.1708138980190297E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5825932732868793     
 Born           1   1.6835956888945066E-002
 Born           2   6.3965430905329310E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3866438599382396     
 Born           1   1.6835956888943009E-002
 Born           2   6.3965430899053026E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1678580448643006     
 Born           1   1.6835956888947953E-002
 Born           2   6.3965430903549863E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5852648258359328     
 Born           1   1.8016834470648054E-002
 Born           2   7.1708138975179399E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7792891392940562     
 Born           1   1.6835956888943304E-002
 Born           2   6.3965430905897608E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1678580448637272     
 Born           1   1.6835956888941527E-002
 Born           2   6.3965430909438843E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7791673343706469     
 Born           1   1.8016834470647912E-002
 Born           2   7.1708138972805633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5825932732868753     
 Born           1   1.6835956888947456E-002
 Born           2   6.3965430905911730E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1678580448645288     
 Born           1   1.6835956888943245E-002
 Born           2   6.3965430903804502E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3866438599377544     
 Born           1   1.6835956888947731E-002
 Born           2   6.3965430903421724E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5852648258359443     
 Born           1   1.8016834470647520E-002
 Born           2   7.1708138977325279E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.034459997477562     
 Born           1   1.1557610407090489E-002
 Born           2   3.1951858060838318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.372770331106986     
 Born           1   1.8842615395029547E-002
 Born           2   7.6873678609040523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6595492408752668     
 Born           1   1.7551568322197508E-002
 Born           2   6.8526535248313053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4561509979543770     
 Born           1   1.7551568322196835E-002
 Born           2   6.8526535250050216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3219871372119076     
 Born           1   1.7551568322194136E-002
 Born           2   6.8526535253986737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6624379347050304     
 Born           1   1.8842615395027039E-002
 Born           2   7.6873678609811743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9157493451497727     
 Born           1   1.7551568322197338E-002
 Born           2   6.8526535251306575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3219871372112983     
 Born           1   1.7551568322197692E-002
 Born           2   6.8526535246629219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9156238716529805     
 Born           1   1.8842615395025731E-002
 Born           2   7.6873678610483583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6595492408752794     
 Born           1   1.7551568322200145E-002
 Born           2   6.8526535244584549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3219871372121772     
 Born           1   1.7551568322197994E-002
 Born           2   6.8526535249974145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4561509979538394     
 Born           1   1.7551568322199632E-002
 Born           2   6.8526535246410915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6624379347050486     
 Born           1   1.8842615395027587E-002
 Born           2   7.6873678610822410E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.20294001870030     
 Born           1   1.1557610407090489E-002
 Born           2   3.1951858060838318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.372770331106986     
 Born           1   1.8842615395029547E-002
 Born           2   7.6873678609040523E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6595492408752668     
 Born           1   1.7551568322197508E-002
 Born           2   6.8526535248313053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4561509979543770     
 Born           1   1.7551568322196835E-002
 Born           2   6.8526535250050216E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3219871372119076     
 Born           1   1.7551568322194136E-002
 Born           2   6.8526535253986737E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6624379347050304     
 Born           1   1.8842615395027039E-002
 Born           2   7.6873678609811743E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9157493451497727     
 Born           1   1.7551568322197338E-002
 Born           2   6.8526535251306575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3219871372112983     
 Born           1   1.7551568322197692E-002
 Born           2   6.8526535246629219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9156238716529805     
 Born           1   1.8842615395025731E-002
 Born           2   7.6873678610483583E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6595492408752794     
 Born           1   1.7551568322200145E-002
 Born           2   6.8526535244584549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3219871372121772     
 Born           1   1.7551568322197994E-002
 Born           2   6.8526535249974145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4561509979538394     
 Born           1   1.7551568322199632E-002
 Born           2   6.8526535246410915E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6624379347050486     
 Born           1   1.8842615395027587E-002
 Born           2   7.6873678610822410E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.462421118543553     
 Born           1   1.1709330839225689E-002
 Born           2   3.3580864249708014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.253430275533839     
 Born           1   1.9640526277202284E-002
 Born           2   8.1730899011302527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7336682976353357     
 Born           1   1.8245820863291448E-002
 Born           2   7.2818383567679754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5229812582010576     
 Born           1   1.8245820863294279E-002
 Born           2   7.2818383569854989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4704297219747313     
 Born           1   1.8245820863287517E-002
 Born           2   7.2818383576270145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7367614466157237     
 Born           1   1.9640526277203453E-002
 Born           2   8.1730899004795336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0471076328398734     
 Born           1   1.8245820863294494E-002
 Born           2   7.2818383571312265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4704297219740838     
 Born           1   1.8245820863295483E-002
 Born           2   7.2818383572145895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0469785032170029     
 Born           1   1.9640526277199939E-002
 Born           2   8.1730899013304724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7336682976353532     
 Born           1   1.8245820863290983E-002
 Born           2   7.2818383571979334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4704297219750369     
 Born           1   1.8245820863291788E-002
 Born           2   7.2818383568347175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5229812582004754     
 Born           1   1.8245820863296441E-002
 Born           2   7.2818383568641076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7367614466157399     
 Born           1   1.9640526277205916E-002
 Born           2   8.1730899005577371E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.89121706437589     
 Born           1   1.1709330839225689E-002
 Born           2   3.3580864249708014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.253430275533839     
 Born           1   1.9640526277202284E-002
 Born           2   8.1730899011302527E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7336682976353357     
 Born           1   1.8245820863291448E-002
 Born           2   7.2818383567679754E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5229812582010576     
 Born           1   1.8245820863294279E-002
 Born           2   7.2818383569854989E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4704297219747313     
 Born           1   1.8245820863287517E-002
 Born           2   7.2818383576270145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7367614466157237     
 Born           1   1.9640526277203453E-002
 Born           2   8.1730899004795336E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0471076328398734     
 Born           1   1.8245820863294494E-002
 Born           2   7.2818383571312265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4704297219740838     
 Born           1   1.8245820863295483E-002
 Born           2   7.2818383572145895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0469785032170029     
 Born           1   1.9640526277199939E-002
 Born           2   8.1730899013304724E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7336682976353532     
 Born           1   1.8245820863290983E-002
 Born           2   7.2818383571979334E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4704297219750369     
 Born           1   1.8245820863291788E-002
 Born           2   7.2818383568347175E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5229812582004754     
 Born           1   1.8245820863296441E-002
 Born           2   7.2818383568641076E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7367614466157399     
 Born           1   1.9640526277205916E-002
 Born           2   8.1730899005577371E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.570957148987318     
 Born           1   1.1839277194960132E-002
 Born           2   3.4887235209355031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.910805416322532     
 Born           1   2.0298964486937861E-002
 Born           2   8.5648828199074781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7946611462582689     
 Born           1   1.8820794324395498E-002
 Born           2   7.6282156862037911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5778938772521778     
 Born           1   1.8820794324395068E-002
 Born           2   7.6282156861753322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5925802977832588     
 Born           1   1.8820794324403072E-002
 Born           2   7.6282156845894643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979191603315932     
 Born           1   2.0298964486931605E-002
 Born           2   8.5648828203911556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1551514603641535     
 Born           1   1.8820794324396945E-002
 Born           2   7.6282156854233648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5925802977826171     
 Born           1   1.8820794324403353E-002
 Born           2   7.6282156852324165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1550192340453251     
 Born           1   2.0298964486922220E-002
 Born           2   8.5648828211955577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7946611462582815     
 Born           1   1.8820794324401060E-002
 Born           2   7.6282156858364973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5925802977835675     
 Born           1   1.8820794324399776E-002
 Born           2   7.6282156849701141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5778938772515654     
 Born           1   1.8820794324401674E-002
 Born           2   7.6282156848996748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979191603315960     
 Born           1   2.0298964486926505E-002
 Born           2   8.5648828202905254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   263.91591727395468     
 Born           1   1.1839277194960132E-002
 Born           2   3.4887235209355031E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.910805416322532     
 Born           1   2.0298964486937861E-002
 Born           2   8.5648828199074781E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7946611462582689     
 Born           1   1.8820794324395498E-002
 Born           2   7.6282156862037911E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5778938772521778     
 Born           1   1.8820794324395068E-002
 Born           2   7.6282156861753322E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5925802977832588     
 Born           1   1.8820794324403072E-002
 Born           2   7.6282156845894643E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7979191603315932     
 Born           1   2.0298964486931605E-002
 Born           2   8.5648828203911556E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1551514603641535     
 Born           1   1.8820794324396945E-002
 Born           2   7.6282156854233648E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5925802977826171     
 Born           1   1.8820794324403353E-002
 Born           2   7.6282156852324165E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1550192340453251     
 Born           1   2.0298964486922220E-002
 Born           2   8.5648828211955577E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7946611462582815     
 Born           1   1.8820794324401060E-002
 Born           2   7.6282156858364973E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5925802977835675     
 Born           1   1.8820794324399776E-002
 Born           2   7.6282156849701141E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5778938772515654     
 Born           1   1.8820794324401674E-002
 Born           2   7.6282156848996748E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7979191603315960     
 Born           1   2.0298964486926505E-002
 Born           2   8.5648828202905254E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.293630836572206     
 Born           1   1.1919633430834761E-002
 Born           2   3.5636732843366838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   16.003739228774133     
 Born           1   2.0688429679379915E-002
 Born           2   8.7917450328114837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8306457682573543     
 Born           1   1.9162176045889517E-002
 Born           2   7.8288677452301159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6102425470375206     
 Born           1   1.9162176045891037E-002
 Born           2   7.8288677446602159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6646447905317161     
 Born           1   1.9162176045888317E-002
 Born           2   7.8288677442595300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8339990233030119     
 Born           1   2.0688429679385254E-002
 Born           2   8.7917450329435667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2188646922566209     
 Born           1   1.9162176045889708E-002
 Born           2   7.8288677442521506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6646447905310651     
 Born           1   1.9162176045894506E-002
 Born           2   7.8288677442551362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2187305875187855     
 Born           1   2.0688429679384567E-002
 Born           2   8.7917450325603879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8306457682573523     
 Born           1   1.9162176045887866E-002
 Born           2   7.8288677441281355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6646447905320452     
 Born           1   1.9162176045886943E-002
 Born           2   7.8288677454187928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6102425470368744     
 Born           1   1.9162176045889556E-002
 Born           2   7.8288677447650243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8339990233030312     
 Born           1   2.0688429679386968E-002
 Born           2   8.7917450325910248E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.41798025912391     
 Born           1   1.1919633430834761E-002
 Born           2   3.5636732843366838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   16.003739228774133     
 Born           1   2.0688429679379915E-002
 Born           2   8.7917450328114837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8306457682573543     
 Born           1   1.9162176045889517E-002
 Born           2   7.8288677452301159E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6102425470375206     
 Born           1   1.9162176045891037E-002
 Born           2   7.8288677446602159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6646447905317161     
 Born           1   1.9162176045888317E-002
 Born           2   7.8288677442595300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8339990233030119     
 Born           1   2.0688429679385254E-002
 Born           2   8.7917450329435667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2188646922566209     
 Born           1   1.9162176045889708E-002
 Born           2   7.8288677442521506E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6646447905310651     
 Born           1   1.9162176045894506E-002
 Born           2   7.8288677442551362E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2187305875187855     
 Born           1   2.0688429679384567E-002
 Born           2   8.7917450325603879E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8306457682573523     
 Born           1   1.9162176045887866E-002
 Born           2   7.8288677441281355E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6646447905320452     
 Born           1   1.9162176045886943E-002
 Born           2   7.8288677454187928E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6102425470368744     
 Born           1   1.9162176045889556E-002
 Born           2   7.8288677447650243E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8339990233030312     
 Born           1   2.0688429679386968E-002
 Born           2   8.7917450325910248E-005
 end RHOVAL
10.11.2023 12:12:30:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71555036
          p =  0.73913077
          d =  9.55802534
          ns   9.55802534
          -------------------
          TOT 11.00804449
   ==========================
      2   s =  0.71037037
          p =  0.69785331
          d =  9.54559221
          ns   9.54559221
          -------------------
          TOT 10.94918226
   ==========================
      3   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
      4   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
      5   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
      6   s =  0.71037037
          p =  0.69785331
          d =  9.54559221
          ns   9.54559221
          -------------------
          TOT 10.94918226
   ==========================
      7   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
      8   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
      9   s =  0.71037037
          p =  0.69785331
          d =  9.54559221
          ns   9.54559221
          -------------------
          TOT 10.94918226
   ==========================
     10   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
     11   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
     12   s =  0.71039277
          p =  0.69785671
          d =  9.54559370
          ns   9.54559370
          -------------------
          TOT 10.94920793
   ==========================
     13   s =  0.71037037
          p =  0.69785331
          d =  9.54559221
          ns   9.54559221
          -------------------
          TOT 10.94918226

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

10.11.2023 12:12:30:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:30:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008044
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =     0.008044

  Atom    2 charge in wigner seitz cell =   28.949182
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050818

  Atom    3 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom    4 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom    5 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom    6 charge in wigner seitz cell =   28.949182
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050818

  Atom    7 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom    8 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom    9 charge in wigner seitz cell =   28.949182
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050818

  Atom   10 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom   11 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom   12 charge in wigner seitz cell =   28.949208
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050792

  Atom   13 charge in wigner seitz cell =   28.949182
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.050818

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:30:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:30:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:30:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:31:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.8762D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.4383D-02
      rms-error for atom  2 :v+ + v- =  1.7810D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.4114D-02
      rms-error for atom  3 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.4118D-02
      rms-error for atom  4 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.4118D-02
      rms-error for atom  5 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.4118D-02
      rms-error for atom  6 :v+ + v- =  1.7810D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.4114D-02
      rms-error for atom  7 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.4118D-02
      rms-error for atom  8 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.4118D-02
      rms-error for atom  9 :v+ + v- =  1.7810D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.4114D-02
      rms-error for atom 10 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.4118D-02
      rms-error for atom 11 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.4118D-02
      rms-error for atom 12 :v+ + v- =  1.7813D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.4118D-02
      rms-error for atom 13 :v+ + v- =  1.7810D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.4114D-02
      ITERATION  12 average rms-error : v+ + v- =  5.7016D-02
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.2504541878377347E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   7.4657584880224020E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.4025121052448163E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7185154352098479E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.4884669827683696E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.5222285165209859E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.9385980482760476E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.4482956952342349E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.4638188939774647E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.4485928698223698E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.0149009844942841E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   8.9279919840097212E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.1028202697349986E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   6.1818420184164534E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2593291808221465E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.6626567200875969E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.2265984941603928E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9071878098841534E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.3136661799781133E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.5845791517595067E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2520171646150737E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.4608075671724133E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   4.0656082341703103E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   9.6889294051575984E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   7.7071940174704645E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2338271100646325E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.2957680906744289E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.9303987374222006E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.3027971484047566E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.8512041912216316E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.4278876670807971E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.8512041912205875E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3154779602427018E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.5361984953260335E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   7.8368845633767286E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.3586709421990875E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.3257418147413264E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.4694165248840888E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.9824316262287779E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3109860062666486E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.0410839260941502E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.7238007389375630E-018
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.6555459941155249E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1277036184088568E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   9.6743020593353837E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3709666743722065E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.7205711242843820E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.6115552649432357E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.2065330381399951E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.8069374979933106E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.3488940381204402E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.1307261818801418E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.4412308794331197E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.6255767510576710E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.3817806352951621E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.1301850782882915E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.7813259369331593E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5032217426147820E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.2677744981181668E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.5572372823332194E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.7220462184932369E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   9.6743020595877654E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1277036184095935E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   9.6090083392242098E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3709666743749875E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.1307261818799315E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.5018458143056963E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.8069374979924297E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.1459284886024521E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.3488940381253679E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   6.4696081819546060E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.5132707666265344E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.2677744981154962E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.8680141053351396E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.7813259376155432E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.0145763820535936E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5032217426155553E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.6684152560471958E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.2310391462379879E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   8.2192861285228248E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.4501510785762758E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1277036184109206E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   9.6743020593354748E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3709666743724548E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.4091997213580114E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.5117272694368741E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.5497098007180157E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.8069374979938695E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.3488940381204364E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.1307261818807083E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.8029571006801444E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.5612466803851411E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   9.8823071115015445E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.6609007904671181E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.7813259369331850E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5032217426148343E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.2677744981181863E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.8718309525542206E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   9.6889294051570661E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   7.7480999211520468E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2338271100644807E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.7702496922823500E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.6923172670404055E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.3241662224992691E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.8512041912216539E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.5382404538880134E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.8512041912207968E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.7051533821699852E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.5396109811279719E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.9102463580277417E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.3586709421991122E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.4796127994993531E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.1013270641982693E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   4.5727179926233212E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.8346548426569892E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.1668469208074285E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.3480288416651465E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   9.6743020595872547E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1277036184107319E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   9.2776415693979544E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3709666743744226E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.1307261818803104E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.1483050904792857E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.8069374979929777E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.9472795951517957E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.3488940381254346E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.0556024497349297E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.1364197487904559E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.2677744981155170E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.4757719321318542E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.7813259376155615E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.9606706913985987E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5032217426154293E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   9.4804366627108439E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.1906053956480341E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.0738520407836222E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   9.6743020595882023E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1277036184098537E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2872064943533354E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3709666743738404E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.1307261818800432E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.1599737818508033E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.8069374979925121E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   8.6007155007227936E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.3488940381246594E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0714783503865613E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.8808460530608280E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.2677744981154856E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.2416902309904252E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.7813259376153210E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.7955991747331652E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5032217426152582E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.2371731196793547E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.2966834298444243E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   9.6889294051570834E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5127328818162471E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2338271100655595E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.2449485427738013E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.1337780919803267E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.3142307416118554E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.8512041912224074E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.2160309749561875E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.8512041912204818E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.1567282121478903E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.5232442853824499E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.9810051918296907E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.3586709421991211E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.2546643094335015E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.5606456069453002E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.1188146444926006E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2889989176240585E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.0513206635266973E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.5689489417877312E-018
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.8526599048220499E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1277036184065957E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   9.6743020593352948E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3709666743751642E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.2353446136229759E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.9130318026372163E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   9.4604891758818134E-018
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.8069374979928699E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.3488940381213954E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.1307261818798529E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.1349776644388638E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.9433722968455345E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.5492758377817608E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.0831846619499023E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.7813259369335367E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5032217426155125E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.2677744981181972E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   9.6987297218717857E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1391537535023398E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   9.6743020595877382E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1277036184117207E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2870851797066271E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3709666743738328E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.1307261818802671E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.7822596842450221E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.8069374979927587E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   8.0499284155350316E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.3488940381245060E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.2490438009991397E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.1032644393997352E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.2677744981154918E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.2901896445471498E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.7813259376153278E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.5299613313203189E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5032217426152566E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.2728122680692705E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.7100899110974119E-018
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.5208416958993043E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.0496922784923066E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1277036184088801E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   9.6743020593351083E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3709666743745040E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.4851183169267338E-018
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.5135439338839406E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.1325217855541835E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.8069374979935296E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.3488940381213884E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.1307261818803408E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   8.2594793040465912E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.4805002857115166E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.1645724883561257E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.1305266908954765E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.7813259369334703E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5032217426153783E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.2677744981182281E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.3115286951258231E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   9.6889294051562594E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.4861709532530460E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2338271100660246E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.4001539380557685E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.7989663166494270E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.8812467496913356E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.8512041912223022E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.3208647715040172E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.8512041912205241E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5650315809367263E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.5231919859840594E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.6265173408927713E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.3586709421991290E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.8302939986407704E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.2829795698201647E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.5797356129213500E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.4286131819912731E-017
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.12550050 p =  -429.67674975

       valence  contribution :  s =    -0.28930631 p =    -0.20303806
                                d =    -1.88067356
                                ns      0.00160531
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.17366287
                                   band energy per atom :   -2.3714126256

     coulomb  contribution :   0   1424.99883676  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00007305
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.99890981

     ex.-cor. contribution :   0   -130.18714185  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00232378
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18481807

     eff. pot. contribution     :  -2703.10452167
     total double counting contribution                 :  -1408.29042993

   Total contribution of atom  1 = -3309.46409280
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09236829 p =  -429.60512155

       valence  contribution :  s =    -0.27532083 p =    -0.18756844
                                d =    -1.80446583
                                ns      0.00160891
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96323603
                                   band energy per atom :   -2.2657461938

     coulomb  contribution :   0   1423.95009687  1     -0.00012939
                               2      0.00000328  3     -0.00000035
                               4      0.00005697
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95002738

     ex.-cor. contribution :   0   -130.14047664  1     -0.00005771
                               2     -0.00000460  3     -0.00000038
                               4      0.00227628
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13826304

     eff. pot. contribution     :  -2702.26501090
     total double counting contribution                 :  -1408.45324657

   Total contribution of atom  2 = -3309.41648260
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom  3 = -3309.41651124
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom  4 = -3309.41651124
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom  5 = -3309.41651124
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09236829 p =  -429.60512155

       valence  contribution :  s =    -0.27532083 p =    -0.18756844
                                d =    -1.80446583
                                ns      0.00160891
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96323603
                                   band energy per atom :   -2.2657461938

     coulomb  contribution :   0   1423.95009687  1     -0.00012939
                               2      0.00000328  3     -0.00000035
                               4      0.00005697
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95002738

     ex.-cor. contribution :   0   -130.14047664  1     -0.00005771
                               2     -0.00000460  3     -0.00000038
                               4      0.00227628
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13826304

     eff. pot. contribution     :  -2702.26501090
     total double counting contribution                 :  -1408.45324657

   Total contribution of atom  6 = -3309.41648260
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom  7 = -3309.41651124
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom  8 = -3309.41651124
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09236829 p =  -429.60512155

       valence  contribution :  s =    -0.27532083 p =    -0.18756844
                                d =    -1.80446583
                                ns      0.00160891
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96323603
                                   band energy per atom :   -2.2657461938

     coulomb  contribution :   0   1423.95009687  1     -0.00012939
                               2      0.00000328  3     -0.00000035
                               4      0.00005697
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95002738

     ex.-cor. contribution :   0   -130.14047664  1     -0.00005771
                               2     -0.00000460  3     -0.00000038
                               4      0.00227628
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13826304

     eff. pot. contribution     :  -2702.26501090
     total double counting contribution                 :  -1408.45324657

   Total contribution of atom  9 = -3309.41648260
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom 10 = -3309.41651124
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom 11 = -3309.41651124
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09237455 p =  -429.60513404

       valence  contribution :  s =    -0.27532966 p =    -0.18757073
                                d =    -1.80447901
                                ns      0.00160969
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96327831
                                   band energy per atom :   -2.2657697105

     coulomb  contribution :   0   1423.95062666  1     -0.00012967
                               2      0.00000309  3     -0.00000025
                               4      0.00005707
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95055692

     ex.-cor. contribution :   0   -130.14049717  1     -0.00005799
                               2     -0.00000451  3     -0.00000031
                               4      0.00227707
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13828290

     eff. pot. contribution     :  -2702.26550695
     total double counting contribution                 :  -1408.45323293

   Total contribution of atom 12 = -3309.41651124
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.09236829 p =  -429.60512155

       valence  contribution :  s =    -0.27532083 p =    -0.18756844
                                d =    -1.80446583
                                ns      0.00160891
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.96323603
                                   band energy per atom :   -2.2657461938

     coulomb  contribution :   0   1423.95009687  1     -0.00012939
                               2      0.00000328  3     -0.00000035
                               4      0.00005697
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.95002738

     ex.-cor. contribution :   0   -130.14047664  1     -0.00005771
                               2     -0.00000460  3     -0.00000038
                               4      0.00227628
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13826304

     eff. pot. contribution     :  -2702.26501090
     total double counting contribution                 :  -1408.45324657

   Total contribution of atom 13 = -3309.41648260
                                   sum of band energies :  -29.5605550848
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46211308
                                eV  :  -585355.01501808
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:31:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           13
10.11.2023 12:12:31:  >>>>>>>>>>>>>>>>>>>>>  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   1062.5299486443314     
 Born           1   2.5504183769441462E-002
 Born           2   4.2176553936719930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2368165038165504     
 Born           1   3.1398774636998625E-002
 Born           2   7.2305251443629027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9097294656115125     
 Born           1   3.0316306761516362E-002
 Born           2   6.6535868346710020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9096426741875856     
 Born           1   3.0316306761519331E-002
 Born           2   6.6535868328687598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8173341616718766     
 Born           1   3.0316306761510887E-002
 Born           2   6.6535868343527155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9096967214946825     
 Born           1   3.1398774637009408E-002
 Born           2   7.2305251436986540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8193393246048313     
 Born           1   3.0316306761515480E-002
 Born           2   6.6535868340418937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8192525331807730     
 Born           1   3.0316306761505263E-002
 Born           2   6.6535868349374555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8193393956815394     
 Born           1   3.1398774637007271E-002
 Born           2   7.2305251442926437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9097294656115933     
 Born           1   3.0316306761519033E-002
 Born           2   6.6535868336533319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8173341616719219     
 Born           1   3.0316306761516920E-002
 Born           2   6.6535868327355561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9096426741876988     
 Born           1   3.0316306761518291E-002
 Born           2   6.6535868336718311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9096967214947420     
 Born           1   3.1398774637015799E-002
 Born           2   7.2305251450734562E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2055219028209     
 Born           1   2.5504183769441462E-002
 Born           2   4.2176553936719930E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6457299557944021     
 Born           1   3.1398774636998625E-002
 Born           2   7.2305251443629027E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9097294656115125     
 Born           1   3.0316306761516362E-002
 Born           2   6.6535868346710020E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9096426741875856     
 Born           1   3.0316306761519331E-002
 Born           2   6.6535868328687598E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8173341616718766     
 Born           1   3.0316306761510887E-002
 Born           2   6.6535868343527155E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9096967214946825     
 Born           1   3.1398774637009408E-002
 Born           2   7.2305251436986540E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8193393246048313     
 Born           1   3.0316306761515480E-002
 Born           2   6.6535868340418937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8192525331807730     
 Born           1   3.0316306761505263E-002
 Born           2   6.6535868349374555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8193393956815394     
 Born           1   3.1398774637007271E-002
 Born           2   7.2305251442926437E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9097294656115933     
 Born           1   3.0316306761519033E-002
 Born           2   6.6535868336533319E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8173341616719219     
 Born           1   3.0316306761516920E-002
 Born           2   6.6535868327355561E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9096426741876988     
 Born           1   3.0316306761518291E-002
 Born           2   6.6535868336718311E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9096967214947420     
 Born           1   3.1398774637015799E-002
 Born           2   7.2305251450734562E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.238679044208538     
 Born           1   2.5315091430401501E-002
 Born           2   4.1762080553044565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1497762806708316     
 Born           1   3.1152188125027371E-002
 Born           2   7.1571934387631839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028892833746833     
 Born           1   3.0081232174083688E-002
 Born           2   6.5863642838340016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028026352819403     
 Born           1   3.0081232174084580E-002
 Born           2   6.5863642832144519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8036587389974281     
 Born           1   3.0081232174082286E-002
 Born           2   6.5863642840234253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028566444261488     
 Born           1   3.1152188125028221E-002
 Born           2   7.1571934392359056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056592089673353     
 Born           1   3.0081232174098076E-002
 Born           2   6.5863642827379491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8055725608704210     
 Born           1   3.0081232174082390E-002
 Born           2   6.5863642830653470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056592796910085     
 Born           1   3.1152188125025106E-002
 Born           2   7.1571934392630648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028892833747695     
 Born           1   3.0081232174108852E-002
 Born           2   6.5863642823006701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8036587389974805     
 Born           1   3.0081232174099672E-002
 Born           2   6.5863642832742484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028026352820566     
 Born           1   3.0081232174098898E-002
 Born           2   6.5863642827896507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028566444262069     
 Born           1   3.1152188125028953E-002
 Born           2   7.1571934383346693E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1415125179587     
 Born           1   2.5315091430401501E-002
 Born           2   4.1762080553044565E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5546612740861212     
 Born           1   3.1152188125027371E-002
 Born           2   7.1571934387631839E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9028892833746833     
 Born           1   3.0081232174083688E-002
 Born           2   6.5863642838340016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9028026352819403     
 Born           1   3.0081232174084580E-002
 Born           2   6.5863642832144519E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8036587389974281     
 Born           1   3.0081232174082286E-002
 Born           2   6.5863642840234253E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9028566444261488     
 Born           1   3.1152188125028221E-002
 Born           2   7.1571934392359056E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8056592089673353     
 Born           1   3.0081232174098076E-002
 Born           2   6.5863642827379491E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8055725608704210     
 Born           1   3.0081232174082390E-002
 Born           2   6.5863642830653470E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8056592796910085     
 Born           1   3.1152188125025106E-002
 Born           2   7.1571934392630648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9028892833747695     
 Born           1   3.0081232174108852E-002
 Born           2   6.5863642823006701E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8036587389974805     
 Born           1   3.0081232174099672E-002
 Born           2   6.5863642832742484E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9028026352820566     
 Born           1   3.0081232174098898E-002
 Born           2   6.5863642827896507E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9028566444262069     
 Born           1   3.1152188125028953E-002
 Born           2   7.1571934383346693E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.706899028639114     
 Born           1   2.4935400962554245E-002
 Born           2   4.0959533180708093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9698645139397790     
 Born           1   3.0652195191511099E-002
 Born           2   7.0107816068660196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891900005630444     
 Born           1   2.9605436385391041E-002
 Born           2   6.4527111787425956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891036454995023     
 Born           1   2.9605436385396346E-002
 Born           2   6.4527111778389618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7762700907976265     
 Born           1   2.9605436385391315E-002
 Born           2   6.4527111783930081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891575708492954     
 Born           1   3.0652195191511078E-002
 Born           2   7.0107816068258499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7782611461365052     
 Born           1   2.9605436385397064E-002
 Born           2   6.4527111779174540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7781747910598051     
 Born           1   2.9605436385395006E-002
 Born           2   6.4527111786685337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7782612162948723     
 Born           1   3.0652195191517639E-002
 Born           2   7.0107816066611054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891900005631284     
 Born           1   2.9605436385396932E-002
 Born           2   6.4527111788847223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7762700907976789     
 Born           1   2.9605436385394247E-002
 Born           2   6.4527111788156600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891036454996111     
 Born           1   2.9605436385408038E-002
 Born           2   6.4527111780925093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8891575708493540     
 Born           1   3.0652195191516973E-002
 Born           2   7.0107816061211429E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5251125573482     
 Born           1   2.4935400962554245E-002
 Born           2   4.0959533180708093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3665319522830366     
 Born           1   3.0652195191511099E-002
 Born           2   7.0107816068660196E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8891900005630444     
 Born           1   2.9605436385391041E-002
 Born           2   6.4527111787425956E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8891036454995023     
 Born           1   2.9605436385396346E-002
 Born           2   6.4527111778389618E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7762700907976265     
 Born           1   2.9605436385391315E-002
 Born           2   6.4527111783930081E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8891575708492954     
 Born           1   3.0652195191511078E-002
 Born           2   7.0107816068258499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7782611461365052     
 Born           1   2.9605436385397064E-002
 Born           2   6.4527111779174540E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7781747910598051     
 Born           1   2.9605436385395006E-002
 Born           2   6.4527111786685337E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7782612162948723     
 Born           1   3.0652195191517639E-002
 Born           2   7.0107816066611054E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8891900005631284     
 Born           1   2.9605436385396932E-002
 Born           2   6.4527111788847223E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7762700907976789     
 Born           1   2.9605436385394247E-002
 Born           2   6.4527111788156600E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8891036454996111     
 Born           1   2.9605436385408038E-002
 Born           2   6.4527111780925093E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8891575708493540     
 Born           1   3.0652195191516973E-002
 Born           2   7.0107816061211429E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.494990298052613     
 Born           1   2.4794533650752026E-002
 Born           2   4.0672930438232035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9087611235025248     
 Born           1   3.0468285801110537E-002
 Born           2   6.9589825692470506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8823826454422949     
 Born           1   2.9430114725172457E-002
 Born           2   6.4053652643461238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8822963785288231     
 Born           1   2.9430114725178001E-002
 Born           2   6.4053652635377752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7626602634740092     
 Born           1   2.9430114725176357E-002
 Born           2   6.4053652639402975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8823503867109137     
 Born           1   3.0468285801107997E-002
 Born           2   6.9589825691454785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7646466952143882     
 Born           1   2.9430114725172204E-002
 Born           2   6.4053652647328723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7645604282842546     
 Born           1   2.9430114725174959E-002
 Born           2   6.4053652649809879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7646467651713218     
 Born           1   3.0468285801108108E-002
 Born           2   6.9589825694720917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8823826454423758     
 Born           1   2.9430114725184541E-002
 Born           2   6.4053652638989880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7626602634740589     
 Born           1   2.9430114725181176E-002
 Born           2   6.4053652639590460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8822963785289328     
 Born           1   2.9430114725185287E-002
 Born           2   6.4053652632756314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8823503867109688     
 Born           1   3.0468285801111949E-002
 Born           2   6.9589825694777593E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6879358143119     
 Born           1   2.4794533650752026E-002
 Born           2   4.0672930438232035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3023355222829203     
 Born           1   3.0468285801110537E-002
 Born           2   6.9589825692470506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8823826454422949     
 Born           1   2.9430114725172457E-002
 Born           2   6.4053652643461238E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8822963785288231     
 Born           1   2.9430114725178001E-002
 Born           2   6.4053652635377752E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7626602634740092     
 Born           1   2.9430114725176357E-002
 Born           2   6.4053652639402975E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8823503867109137     
 Born           1   3.0468285801107997E-002
 Born           2   6.9589825691454785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7646466952143882     
 Born           1   2.9430114725172204E-002
 Born           2   6.4053652647328723E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7645604282842546     
 Born           1   2.9430114725174959E-002
 Born           2   6.4053652649809879E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7646467651713218     
 Born           1   3.0468285801108108E-002
 Born           2   6.9589825694720917E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8823826454423758     
 Born           1   2.9430114725184541E-002
 Born           2   6.4053652638989880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7626602634740589     
 Born           1   2.9430114725181176E-002
 Born           2   6.4053652639590460E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8822963785289328     
 Born           1   2.9430114725185287E-002
 Born           2   6.4053652632756314E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8823503867109688     
 Born           1   3.0468285801111949E-002
 Born           2   6.9589825694777593E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8823826454423185     
 Born           1   2.4790769044950547E-002
 Born           2   4.0704833086608665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9274475725610074     
 Born           1   3.0473199326011034E-002
 Born           2   6.9689576005298664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739473167880476     
 Born           1   2.9433036987852355E-002
 Born           2   6.4139818810770682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8738609776496449     
 Born           1   2.9433036987866056E-002
 Born           2   6.4139818797425265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7457954806477121     
 Born           1   2.9433036987849867E-002
 Born           2   6.4139818806925762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739154642872071     
 Born           1   3.0473199326019898E-002
 Born           2   6.9689575982491740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7477763719486390     
 Born           1   2.9433036987851522E-002
 Born           2   6.4139818804476292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7476900327936367     
 Born           1   2.9433036987841093E-002
 Born           2   6.4139818807523266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7477764418686998     
 Born           1   3.0473199326009521E-002
 Born           2   6.9689576003867206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739473167881324     
 Born           1   2.9433036987846994E-002
 Born           2   6.4139818812475102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7457954806477680     
 Born           1   2.9433036987842061E-002
 Born           2   6.4139818816303650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8738609776497550     
 Born           1   2.9433036987853080E-002
 Born           2   6.4139818809964930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8739154642872635     
 Born           1   3.0473199325999623E-002
 Born           2   6.9689576010390945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9121663205285     
 Born           1   2.4790769044950547E-002
 Born           2   4.0704833086608665E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3204118099916107     
 Born           1   3.0473199326011034E-002
 Born           2   6.9689576005298664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8739473167880476     
 Born           1   2.9433036987852355E-002
 Born           2   6.4139818810770682E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8738609776496449     
 Born           1   2.9433036987866056E-002
 Born           2   6.4139818797425265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7457954806477121     
 Born           1   2.9433036987849867E-002
 Born           2   6.4139818806925762E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8739154642872071     
 Born           1   3.0473199326019898E-002
 Born           2   6.9689575982491740E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7477763719486390     
 Born           1   2.9433036987851522E-002
 Born           2   6.4139818804476292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7476900327936367     
 Born           1   2.9433036987841093E-002
 Born           2   6.4139818807523266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7477764418686998     
 Born           1   3.0473199326009521E-002
 Born           2   6.9689576003867206E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8739473167881324     
 Born           1   2.9433036987846994E-002
 Born           2   6.4139818812475102E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7457954806477680     
 Born           1   2.9433036987842061E-002
 Born           2   6.4139818816303650E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8738609776497550     
 Born           1   2.9433036987853080E-002
 Born           2   6.4139818809964930E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8739154642872635     
 Born           1   3.0473199325999623E-002
 Born           2   6.9689576010390945E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4650627009560355     
 Born           1   2.4785237225328605E-002
 Born           2   4.0764478958147697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9615840474516810     
 Born           1   3.0483616579984347E-002
 Born           2   6.9873206778323319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589498890685663     
 Born           1   2.9439806485610464E-002
 Born           2   6.4298634862931093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8588634230408707     
 Born           1   2.9439806485607428E-002
 Born           2   6.4298634864536755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7158110703826210     
 Born           1   2.9439806485613004E-002
 Born           2   6.4298634862000712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589187571796786     
 Born           1   3.0483616579981561E-002
 Born           2   6.9873206787522991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7177821102987423     
 Born           1   2.9439806485605367E-002
 Born           2   6.4298634863946489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7176956442545483     
 Born           1   2.9439806485603733E-002
 Born           2   6.4298634866562926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7177821801528577     
 Born           1   3.0483616579975826E-002
 Born           2   6.9873206788494450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589498890686458     
 Born           1   2.9439806485617954E-002
 Born           2   6.4298634864643509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7158110703826734     
 Born           1   2.9439806485607872E-002
 Born           2   6.4298634863426437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8588634230409808     
 Born           1   2.9439806485616594E-002
 Born           2   6.4298634876295999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589187571797368     
 Born           1   3.0483616579977630E-002
 Born           2   6.9873206785731672E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9923292805836     
 Born           1   2.4785237225328605E-002
 Born           2   4.0764478958147697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3534518796329911     
 Born           1   3.0483616579984347E-002
 Born           2   6.9873206778323319E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8589498890685663     
 Born           1   2.9439806485610464E-002
 Born           2   6.4298634862931093E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8588634230408707     
 Born           1   2.9439806485607428E-002
 Born           2   6.4298634864536755E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7158110703826210     
 Born           1   2.9439806485613004E-002
 Born           2   6.4298634862000712E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8589187571796786     
 Born           1   3.0483616579981561E-002
 Born           2   6.9873206787522991E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7177821102987423     
 Born           1   2.9439806485605367E-002
 Born           2   6.4298634863946489E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7176956442545483     
 Born           1   2.9439806485603733E-002
 Born           2   6.4298634866562926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7177821801528577     
 Born           1   3.0483616579975826E-002
 Born           2   6.9873206788494450E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8589498890686458     
 Born           1   2.9439806485617954E-002
 Born           2   6.4298634864643509E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7158110703826734     
 Born           1   2.9439806485607872E-002
 Born           2   6.4298634863426437E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8588634230409808     
 Born           1   2.9439806485616594E-002
 Born           2   6.4298634876295999E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8589187571797368     
 Born           1   3.0483616579977630E-002
 Born           2   6.9873206785731672E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1196088143277372     
 Born           1   2.4780056447842140E-002
 Born           2   4.0855748075094249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0120769524407969     
 Born           1   3.0502239519737188E-002
 Born           2   7.0147952004926379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376868015765893     
 Born           1   2.9453011537383198E-002
 Born           2   6.4536678327286072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376001589462989     
 Born           1   2.9453011537373595E-002
 Born           2   6.4536678336041750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6732997059900088     
 Born           1   2.9453011537374521E-002
 Born           2   6.4536678330511749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376566878000506     
 Born           1   3.0502239519727123E-002
 Born           2   7.0147952014188746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6752567769195199     
 Born           1   2.9453011537378768E-002
 Born           2   6.4536678329008083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6751701342728813     
 Born           1   2.9453011537373321E-002
 Born           2   6.4536678337123729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6752568466793294     
 Born           1   3.0502239519730513E-002
 Born           2   7.0147952011159647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376868015766719     
 Born           1   2.9453011537384572E-002
 Born           2   6.4536678333064883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6732997059900558     
 Born           1   2.9453011537386303E-002
 Born           2   6.4536678322916628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376001589464064     
 Born           1   2.9453011537383649E-002
 Born           2   6.4536678331068839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8376566878001075     
 Born           1   3.0502239519728830E-002
 Born           2   7.0147951992366236E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0519116741357     
 Born           1   2.4780056447842140E-002
 Born           2   4.0855748075094249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4023628696393073     
 Born           1   3.0502239519737188E-002
 Born           2   7.0147952004926379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8376868015765893     
 Born           1   2.9453011537383198E-002
 Born           2   6.4536678327286072E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8376001589462989     
 Born           1   2.9453011537373595E-002
 Born           2   6.4536678336041750E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6732997059900088     
 Born           1   2.9453011537374521E-002
 Born           2   6.4536678330511749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8376566878000506     
 Born           1   3.0502239519727123E-002
 Born           2   7.0147952014188746E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6752567769195199     
 Born           1   2.9453011537378768E-002
 Born           2   6.4536678329008083E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6751701342728813     
 Born           1   2.9453011537373321E-002
 Born           2   6.4536678337123729E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6752568466793294     
 Born           1   3.0502239519730513E-002
 Born           2   7.0147952011159647E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8376868015766719     
 Born           1   2.9453011537384572E-002
 Born           2   6.4536678333064883E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6732997059900558     
 Born           1   2.9453011537386303E-002
 Born           2   6.4536678322916628E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8376001589464064     
 Born           1   2.9453011537383649E-002
 Born           2   6.4536678331068839E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8376566878001075     
 Born           1   3.0502239519728830E-002
 Born           2   7.0147951992366236E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.7815355675282980     
 Born           1   2.4778272675589436E-002
 Born           2   4.0984250462872772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0802485575010552     
 Born           1   3.0532960798047213E-002
 Born           2   7.0524305239032920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8105776491999537     
 Born           1   2.9476379717776103E-002
 Born           2   6.4863486543032025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8104907869291540     
 Born           1   2.9476379717758485E-002
 Born           2   6.4863486552700370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6191002864732988     
 Born           1   2.9476379717773272E-002
 Born           2   6.4863486543169298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8105488274796575     
 Born           1   3.0532960798051373E-002
 Born           2   7.0524305231407008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6210395447044084     
 Born           1   2.9476379717756327E-002
 Born           2   6.4863486558089601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6209526824174514     
 Born           1   2.9476379717773438E-002
 Born           2   6.4863486543173513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6210396143426511     
 Born           1   3.0532960798049177E-002
 Born           2   7.0524305231367882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8105776492000376     
 Born           1   2.9476379717757635E-002
 Born           2   6.4863486556719359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6191002864733504     
 Born           1   2.9476379717763540E-002
 Born           2   6.4863486557637353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8104907869292624     
 Born           1   2.9476379717758006E-002
 Born           2   6.4863486556324845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8105488274797148     
 Born           1   3.0532960798048292E-002
 Born           2   7.0524305231234498E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2659711570691     
 Born           1   2.4778272675589436E-002
 Born           2   4.0984250462872772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4684653988664538     
 Born           1   3.0532960798047213E-002
 Born           2   7.0524305239032920E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8105776491999537     
 Born           1   2.9476379717776103E-002
 Born           2   6.4863486543032025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8104907869291540     
 Born           1   2.9476379717758485E-002
 Born           2   6.4863486552700370E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6191002864732988     
 Born           1   2.9476379717773272E-002
 Born           2   6.4863486543169298E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8105488274796575     
 Born           1   3.0532960798051373E-002
 Born           2   7.0524305231407008E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6210395447044084     
 Born           1   2.9476379717756327E-002
 Born           2   6.4863486558089601E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6209526824174514     
 Born           1   2.9476379717773438E-002
 Born           2   6.4863486543173513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6210396143426511     
 Born           1   3.0532960798049177E-002
 Born           2   7.0524305231367882E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8105776492000376     
 Born           1   2.9476379717757635E-002
 Born           2   6.4863486556719359E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6191002864733504     
 Born           1   2.9476379717763540E-002
 Born           2   6.4863486557637353E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8104907869292624     
 Born           1   2.9476379717758006E-002
 Born           2   6.4863486556324845E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8105488274797148     
 Born           1   3.0532960798048292E-002
 Born           2   7.0524305231234498E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.244149298898783     
 Born           1   2.4783838644873567E-002
 Born           2   4.1157356119921264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1678620960367274     
 Born           1   3.0580854051556031E-002
 Born           2   7.1016149901268751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781480211036031     
 Born           1   2.9514765472112001E-002
 Born           2   6.5291666324503503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780609040440405     
 Born           1   2.9514765472110925E-002
 Born           2   6.5291666326004595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542636256105853     
 Born           1   2.9514765472121278E-002
 Born           2   6.5291666328506771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781207363408043     
 Born           1   3.0580854051563692E-002
 Born           2   7.1016149903866568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5561815708287439     
 Born           1   2.9514765472106179E-002
 Born           2   6.5291666325960847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5560944537532437     
 Born           1   2.9514765472117635E-002
 Born           2   6.5291666322365917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5561816403197257     
 Born           1   3.0580854051553624E-002
 Born           2   7.1016149900920397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781480211036835     
 Born           1   2.9514765472117181E-002
 Born           2   6.5291666324621817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542636256106288     
 Born           1   2.9514765472102262E-002
 Born           2   6.5291666334273900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780609040441449     
 Born           1   2.9514765472119953E-002
 Born           2   6.5291666327937104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781207363408624     
 Born           1   3.0580854051554560E-002
 Born           2   7.1016149903625943E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8551930263757     
 Born           1   2.4783838644873567E-002
 Born           2   4.1157356119921264E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5535146840390661     
 Born           1   3.0580854051556031E-002
 Born           2   7.1016149901268751E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7781480211036031     
 Born           1   2.9514765472112001E-002
 Born           2   6.5291666324503503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7780609040440405     
 Born           1   2.9514765472110925E-002
 Born           2   6.5291666326004595E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5542636256105853     
 Born           1   2.9514765472121278E-002
 Born           2   6.5291666328506771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7781207363408043     
 Born           1   3.0580854051563692E-002
 Born           2   7.1016149903866568E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5561815708287439     
 Born           1   2.9514765472106179E-002
 Born           2   6.5291666325960847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5560944537532437     
 Born           1   2.9514765472117635E-002
 Born           2   6.5291666322365917E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5561816403197257     
 Born           1   3.0580854051553624E-002
 Born           2   7.1016149900920397E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7781480211036835     
 Born           1   2.9514765472117181E-002
 Born           2   6.5291666324621817E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5542636256106288     
 Born           1   2.9514765472102262E-002
 Born           2   6.5291666334273900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7780609040441449     
 Born           1   2.9514765472119953E-002
 Born           2   6.5291666327937104E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7781207363408624     
 Born           1   3.0580854051554560E-002
 Born           2   7.1016149903625943E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.437506756227981     
 Born           1   2.4801583013232577E-002
 Born           2   4.1384212921565222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2771355719956858     
 Born           1   3.0652153665629251E-002
 Born           2   7.1640877495930395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7410096514077282     
 Born           1   2.9574127374076959E-002
 Born           2   6.5836992007926119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409222529918393     
 Born           1   2.9574127374081247E-002
 Born           2   6.5836991995954603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4800127668945100     
 Born           1   2.9574127374089512E-002
 Born           2   6.5836992008551487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409841152628962     
 Born           1   3.0652153665628758E-002
 Born           2   7.1640877494083606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4819062988708325     
 Born           1   2.9574127374095278E-002
 Born           2   6.5836991999316158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4818189004392597     
 Born           1   2.9574127374084321E-002
 Born           2   6.5836992010898080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4819063681908391     
 Born           1   3.0652153665617476E-002
 Born           2   7.1640877500930573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7410096514078086     
 Born           1   2.9574127374092977E-002
 Born           2   6.5836991995393067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4800127668945624     
 Born           1   2.9574127374083607E-002
 Born           2   6.5836991995828618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409222529919428     
 Born           1   2.9574127374091052E-002
 Born           2   6.5836992003063879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409841152629539     
 Born           1   3.0652153665626045E-002
 Born           2   7.1640877503291735E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0793681120908     
 Born           1   2.4801583013232577E-002
 Born           2   4.1384212921565222E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6597085346099520     
 Born           1   3.0652153665629251E-002
 Born           2   7.1640877495930395E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7410096514077282     
 Born           1   2.9574127374076959E-002
 Born           2   6.5836992007926119E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7409222529918393     
 Born           1   2.9574127374081247E-002
 Born           2   6.5836991995954603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4800127668945100     
 Born           1   2.9574127374089512E-002
 Born           2   6.5836992008551487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7409841152628962     
 Born           1   3.0652153665628758E-002
 Born           2   7.1640877494083606E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4819062988708325     
 Born           1   2.9574127374095278E-002
 Born           2   6.5836991999316158E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4818189004392597     
 Born           1   2.9574127374084321E-002
 Born           2   6.5836992010898080E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4819063681908391     
 Born           1   3.0652153665617476E-002
 Born           2   7.1640877500930573E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7410096514078086     
 Born           1   2.9574127374092977E-002
 Born           2   6.5836991995393067E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4800127668945624     
 Born           1   2.9574127374083607E-002
 Born           2   6.5836991995828618E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7409222529919428     
 Born           1   2.9574127374091052E-002
 Born           2   6.5836992003063879E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7409841152629539     
 Born           1   3.0652153665626045E-002
 Born           2   7.1640877503291735E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.331534629706827     
 Born           1   2.4837161078389364E-002
 Born           2   4.1675746710964942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4107317704434923     
 Born           1   3.0754216357181088E-002
 Born           2   7.2419496262702521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7003781920727503     
 Born           1   2.9661487229199285E-002
 Born           2   6.6518492053693474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6997468770638773     
 Born           1   2.9661487229199240E-002
 Born           2   6.6518492045547118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4037731087316239     
 Born           1   2.9661487229189411E-002
 Born           2   6.6518492058462107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033949199116845     
 Born           1   3.0754216357175703E-002
 Born           2   7.2419496270592477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3995577705736997     
 Born           1   2.9661487229204850E-002
 Born           2   6.6518492039646022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4037731087307943     
 Born           1   2.9661487229185126E-002
 Born           2   6.6518492053365774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3995578397013100     
 Born           1   3.0754216357173621E-002
 Born           2   7.2419496268331251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7003781920728165     
 Born           1   2.9661487229204076E-002
 Born           2   6.6518492048424753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4037731087316780     
 Born           1   2.9661487229200166E-002
 Born           2   6.6518492039254287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6997468770639785     
 Born           1   2.9661487229209339E-002
 Born           2   6.6518492048065584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033949199117528     
 Born           1   3.0754216357178118E-002
 Born           2   7.2419496268888193E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2295872117302     
 Born           1   2.4837161078389364E-002
 Born           2   4.1675746710964942E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7896686871236778     
 Born           1   3.0754216357181088E-002
 Born           2   7.2419496262702521E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7003781920727503     
 Born           1   2.9661487229199285E-002
 Born           2   6.6518492053693474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6997468770638773     
 Born           1   2.9661487229199240E-002
 Born           2   6.6518492045547118E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4037731087316239     
 Born           1   2.9661487229189411E-002
 Born           2   6.6518492058462107E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7033949199116845     
 Born           1   3.0754216357175703E-002
 Born           2   7.2419496270592477E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3995577705736997     
 Born           1   2.9661487229204850E-002
 Born           2   6.6518492039646022E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4037731087307943     
 Born           1   2.9661487229185126E-002
 Born           2   6.6518492053365774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3995578397013100     
 Born           1   3.0754216357173621E-002
 Born           2   7.2419496268331251E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7003781920728165     
 Born           1   2.9661487229204076E-002
 Born           2   6.6518492048424753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4037731087316780     
 Born           1   2.9661487229200166E-002
 Born           2   6.6518492039254287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6997468770639785     
 Born           1   2.9661487229209339E-002
 Born           2   6.6518492048065584E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7033949199117528     
 Born           1   3.0754216357178118E-002
 Born           2   7.2419496268888193E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.923964881655266     
 Born           1   2.4896972907058740E-002
 Born           2   4.2044617755530377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5716908067618762     
 Born           1   3.0895447783045669E-002
 Born           2   7.3376687368269410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7109778430676288     
 Born           1   2.9784854932511692E-002
 Born           2   6.7358485246541802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6552329362041540     
 Born           1   2.9784854932514222E-002
 Born           2   6.7358485233857545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4250093584160917     
 Born           1   2.9784854932515124E-002
 Born           2   6.7358485240279911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7140315189688873     
 Born           1   3.0895447783055394E-002
 Born           2   7.3376687359324254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3105322596969549     
 Born           1   2.9784854932491441E-002
 Born           2   6.7358485255570753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4250093584152586     
 Born           1   2.9784854932509857E-002
 Born           2   6.7358485242573215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3105323286130037     
 Born           1   3.0895447783040226E-002
 Born           2   7.3376687365688019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7109778430676936     
 Born           1   2.9784854932505701E-002
 Born           2   6.7358485245959911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4250093584161414     
 Born           1   2.9784854932475111E-002
 Born           2   6.7358485263677875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6552329362042508     
 Born           1   2.9784854932505909E-002
 Born           2   6.7358485242754711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7140315189689534     
 Born           1   3.0895447783041149E-002
 Born           2   7.3376687369872538E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6189600718956     
 Born           1   2.4896972907058740E-002
 Born           2   4.2044617755530377E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9463604805199575     
 Born           1   3.0895447783045669E-002
 Born           2   7.3376687368269410E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7109778430676288     
 Born           1   2.9784854932511692E-002
 Born           2   6.7358485246541802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6552329362041540     
 Born           1   2.9784854932514222E-002
 Born           2   6.7358485233857545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4250093584160917     
 Born           1   2.9784854932515124E-002
 Born           2   6.7358485240279911E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7140315189688873     
 Born           1   3.0895447783055394E-002
 Born           2   7.3376687359324254E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3105322596969549     
 Born           1   2.9784854932491441E-002
 Born           2   6.7358485255570753E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4250093584152586     
 Born           1   2.9784854932509857E-002
 Born           2   6.7358485242573215E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3105323286130037     
 Born           1   3.0895447783040226E-002
 Born           2   7.3376687365688019E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7109778430676936     
 Born           1   2.9784854932505701E-002
 Born           2   6.7358485245959911E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4250093584161414     
 Born           1   2.9784854932475111E-002
 Born           2   6.7358485263677875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6552329362042508     
 Born           1   2.9784854932505909E-002
 Born           2   6.7358485242754711E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7140315189689534     
 Born           1   3.0895447783041149E-002
 Born           2   7.3376687369872538E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.242026196869276     
 Born           1   2.4988023509180054E-002
 Born           2   4.2505084239586410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7632404249502605     
 Born           1   3.1085163515088016E-002
 Born           2   7.4540722071847519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7256322001954185     
 Born           1   2.9953089802636661E-002
 Born           2   6.8382488524528200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6080582487172830     
 Born           1   2.9953089802639315E-002
 Born           2   6.8382488526519758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4543632177675354     
 Born           1   2.9953089802632032E-002
 Born           2   6.8382488530889350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7287310216513143     
 Born           1   3.1085163515081452E-002
 Born           2   7.4540722080322240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161853567394809     
 Born           1   2.9953089802643929E-002
 Born           2   6.8382488519262325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4543632177666979     
 Born           1   2.9953089802644210E-002
 Born           2   6.8382488516815376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161854254262385     
 Born           1   3.1085163515081709E-002
 Born           2   7.4540722075252240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7256322001954896     
 Born           1   2.9953089802642333E-002
 Born           2   6.8382488519580390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4543632177675914     
 Born           1   2.9953089802637341E-002
 Born           2   6.8382488520148335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6080582487173785     
 Born           1   2.9953089802636088E-002
 Born           2   6.8382488526478788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7287310216513809     
 Born           1   3.1085163515090383E-002
 Born           2   7.4540722072202853E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5714175715515     
 Born           1   2.4988023509180054E-002
 Born           2   4.2505084239586410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1328842062091695     
 Born           1   3.1085163515088016E-002
 Born           2   7.4540722071847519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7256322001954185     
 Born           1   2.9953089802636661E-002
 Born           2   6.8382488524528200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6080582487172830     
 Born           1   2.9953089802639315E-002
 Born           2   6.8382488526519758E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4543632177675354     
 Born           1   2.9953089802632032E-002
 Born           2   6.8382488530889350E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7287310216513143     
 Born           1   3.1085163515081452E-002
 Born           2   7.4540722080322240E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2161853567394809     
 Born           1   2.9953089802643929E-002
 Born           2   6.8382488519262325E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4543632177666979     
 Born           1   2.9953089802644210E-002
 Born           2   6.8382488516815376E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2161854254262385     
 Born           1   3.1085163515081709E-002
 Born           2   7.4540722075252240E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7256322001954896     
 Born           1   2.9953089802642333E-002
 Born           2   6.8382488519580390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4543632177675914     
 Born           1   2.9953089802637341E-002
 Born           2   6.8382488520148335E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6080582487173785     
 Born           1   2.9953089802636088E-002
 Born           2   6.8382488526478788E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7287310216513809     
 Born           1   3.1085163515090383E-002
 Born           2   7.4540722072202853E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.348602533626668     
 Born           1   2.5117681201841584E-002
 Born           2   4.3072686306415212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9883651443544936     
 Born           1   3.1333330912030069E-002
 Born           2   7.5943088602972535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7452153914814152     
 Born           1   3.0175647417669552E-002
 Born           2   6.9618857150474510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588151612278627     
 Born           1   3.0175647417657773E-002
 Born           2   6.9618857150092111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4935842148562157     
 Born           1   3.0175647417664420E-002
 Born           2   6.9618857154683450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7483688280263605     
 Born           1   3.1333330912015699E-002
 Born           2   7.5943088612464373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1177017093815333     
 Born           1   3.0175647417652218E-002
 Born           2   6.9618857148784238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4935842148553649     
 Born           1   3.0175647417658536E-002
 Born           2   6.9618857157893976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1177017778205833     
 Born           1   3.1333330912022547E-002
 Born           2   7.5943088606830235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7452153914814823     
 Born           1   3.0175647417659088E-002
 Born           2   6.9618857149666996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4935842148562699     
 Born           1   3.0175647417652673E-002
 Born           2   6.9618857155046915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588151612279519     
 Born           1   3.0175647417657540E-002
 Born           2   6.9618857148129394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7483688280264316     
 Born           1   3.1333330912018530E-002
 Born           2   7.5943088606423428E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.40766836626813     
 Born           1   2.5117681201841584E-002
 Born           2   4.3072686306415212E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3520168980356173     
 Born           1   3.1333330912030069E-002
 Born           2   7.5943088602972535E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7452153914814152     
 Born           1   3.0175647417669552E-002
 Born           2   6.9618857150474510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5588151612278627     
 Born           1   3.0175647417657773E-002
 Born           2   6.9618857150092111E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4935842148562157     
 Born           1   3.0175647417664420E-002
 Born           2   6.9618857154683450E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7483688280263605     
 Born           1   3.1333330912015699E-002
 Born           2   7.5943088612464373E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1177017093815333     
 Born           1   3.0175647417652218E-002
 Born           2   6.9618857148784238E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4935842148553649     
 Born           1   3.0175647417658536E-002
 Born           2   6.9618857157893976E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1177017778205833     
 Born           1   3.1333330912022547E-002
 Born           2   7.5943088606830235E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7452153914814823     
 Born           1   3.0175647417659088E-002
 Born           2   6.9618857149666996E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4935842148562699     
 Born           1   3.0175647417652673E-002
 Born           2   6.9618857155046915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5588151612279519     
 Born           1   3.0175647417657540E-002
 Born           2   6.9618857148129394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7483688280264316     
 Born           1   3.1333330912018530E-002
 Born           2   7.5943088606423428E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.349473552902751     
 Born           1   2.5293261040521646E-002
 Born           2   4.3763603268468174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2489289861549464     
 Born           1   3.1650102028526014E-002
 Born           2   7.7617561820736390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706151010011606     
 Born           1   3.0462126431538589E-002
 Born           2   7.1097917935931341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5079176479570053     
 Born           1   3.0462126431535268E-002
 Born           2   7.1097917922341666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5444490716209289     
 Born           1   3.0462126431542790E-002
 Born           2   7.1097917936498718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738339759863151     
 Born           1   3.1650102028524085E-002
 Born           2   7.7617561817419368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0159092202892337     
 Born           1   3.0462126431522605E-002
 Born           2   7.1097917916779303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5444490716200638     
 Born           1   3.0462126431531799E-002
 Born           2   7.1097917932048108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0159092884569603     
 Born           1   3.1650102028518687E-002
 Born           2   7.7617561820971350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706151010012299     
 Born           1   3.0462126431533051E-002
 Born           2   7.1097917921140506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5444490716209822     
 Born           1   3.0462126431537714E-002
 Born           2   7.1097917915310697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5079176479570973     
 Born           1   3.0462126431542284E-002
 Born           2   7.1097917916793872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7738339759863839     
 Born           1   3.1650102028512324E-002
 Born           2   7.7617561831737667E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.42664239848841     
 Born           1   2.5293261040521646E-002
 Born           2   4.3763603268468174E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6052973208187780     
 Born           1   3.1650102028526014E-002
 Born           2   7.7617561820736390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7706151010011606     
 Born           1   3.0462126431538589E-002
 Born           2   7.1097917935931341E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5079176479570053     
 Born           1   3.0462126431535268E-002
 Born           2   7.1097917922341666E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5444490716209289     
 Born           1   3.0462126431542790E-002
 Born           2   7.1097917936498718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7738339759863151     
 Born           1   3.1650102028524085E-002
 Born           2   7.7617561817419368E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0159092202892337     
 Born           1   3.0462126431522605E-002
 Born           2   7.1097917916779303E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5444490716200638     
 Born           1   3.0462126431531799E-002
 Born           2   7.1097917932048108E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0159092884569603     
 Born           1   3.1650102028518687E-002
 Born           2   7.7617561820971350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7706151010012299     
 Born           1   3.0462126431533051E-002
 Born           2   7.1097917921140506E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5444490716209822     
 Born           1   3.0462126431537714E-002
 Born           2   7.1097917915310697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5079176479570973     
 Born           1   3.0462126431542284E-002
 Born           2   7.1097917916793872E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7738339759863839     
 Born           1   3.1650102028512324E-002
 Born           2   7.7617561831737667E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.395342092888377     
 Born           1   2.5521316254509221E-002
 Born           2   4.4593441807407402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5440358312231623     
 Born           1   3.2044992395486666E-002
 Born           2   7.9598274442940357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8026605982299744     
 Born           1   3.0821477481818418E-002
 Born           2   7.2850194828628459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4554712052409529     
 Born           1   3.0821477481826703E-002
 Born           2   7.2850194815933739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6086176802012790     
 Born           1   3.0821477481829149E-002
 Born           2   7.2850194821475462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8059570882327316     
 Born           1   3.2044992395483585E-002
 Born           2   7.9598274443236927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9110188335134666     
 Born           1   3.0821477481816999E-002
 Born           2   7.2850194834273940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6086176802003971     
 Born           1   3.0821477481819574E-002
 Born           2   7.2850194817697506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9110189013729384     
 Born           1   3.2044992395485153E-002
 Born           2   7.9598274447211558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8026605982300397     
 Born           1   3.0821477481821610E-002
 Born           2   7.2850194826337987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6086176802013332     
 Born           1   3.0821477481818817E-002
 Born           2   7.2850194829815593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4554712052410368     
 Born           1   3.0821477481830742E-002
 Born           2   7.2850194822790003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8059570882328004     
 Born           1   3.2044992395483217E-002
 Born           2   7.9598274450540899E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.87981455563988     
 Born           1   2.5521316254509221E-002
 Born           2   4.4593441807407402E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8913394614590384     
 Born           1   3.2044992395486666E-002
 Born           2   7.9598274442940357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8026605982299744     
 Born           1   3.0821477481818418E-002
 Born           2   7.2850194828628459E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4554712052409529     
 Born           1   3.0821477481826703E-002
 Born           2   7.2850194815933739E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6086176802012790     
 Born           1   3.0821477481829149E-002
 Born           2   7.2850194821475462E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8059570882327316     
 Born           1   3.2044992395483585E-002
 Born           2   7.9598274443236927E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9110188335134666     
 Born           1   3.0821477481816999E-002
 Born           2   7.2850194834273940E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6086176802003971     
 Born           1   3.0821477481819574E-002
 Born           2   7.2850194817697506E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9110189013729384     
 Born           1   3.2044992395485153E-002
 Born           2   7.9598274447211558E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8026605982300397     
 Born           1   3.0821477481821610E-002
 Born           2   7.2850194826337987E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6086176802013332     
 Born           1   3.0821477481818817E-002
 Born           2   7.2850194829815593E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4554712052410368     
 Born           1   3.0821477481830742E-002
 Born           2   7.2850194822790003E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8059570882328004     
 Born           1   3.2044992395483217E-002
 Born           2   7.9598274450540899E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.664940734808372     
 Born           1   2.5806460486815161E-002
 Born           2   4.5575077008303783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8672575806980412     
 Born           1   3.2525483135355866E-002
 Born           2   8.1916085968457579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8420008733579563     
 Born           1   3.1260663308112009E-002
 Born           2   7.4903093165168381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4498021428588128     
 Born           1   3.1260663308114223E-002
 Born           2   7.4903093167069109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6873892213605730     
 Born           1   3.1260663308112030E-002
 Born           2   7.4903093164597860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8453883553861257     
 Born           1   3.2525483135350260E-002
 Born           2   8.1916085965068675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9670722287731648     
 Born           1   3.1260663308110989E-002
 Born           2   7.4903093156243825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6873892213596786     
 Born           1   3.1260663308109324E-002
 Born           2   7.4903093166198942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9668617636731023     
 Born           1   3.2525483135344230E-002
 Born           2   8.1916085973137145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8420008733580207     
 Born           1   3.1260663308110399E-002
 Born           2   7.4903093164566933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6873892213606316     
 Born           1   3.1260663308110344E-002
 Born           2   7.4903093151429452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4498021428587355     
 Born           1   3.1260663308114146E-002
 Born           2   7.4903093164955389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8453883553861958     
 Born           1   3.2525483135343099E-002
 Born           2   8.1916085971572329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.93487954805346     
 Born           1   2.5806460486815161E-002
 Born           2   4.5575077008303783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2030166955594090     
 Born           1   3.2525483135355866E-002
 Born           2   8.1916085968457579E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8420008733579563     
 Born           1   3.1260663308112009E-002
 Born           2   7.4903093165168381E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4498021428588128     
 Born           1   3.1260663308114223E-002
 Born           2   7.4903093167069109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6873892213605730     
 Born           1   3.1260663308112030E-002
 Born           2   7.4903093164597860E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8453883553861257     
 Born           1   3.2525483135350260E-002
 Born           2   8.1916085965068675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9670722287731648     
 Born           1   3.1260663308110989E-002
 Born           2   7.4903093156243825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6873892213596786     
 Born           1   3.1260663308109324E-002
 Born           2   7.4903093166198942E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9668617636731023     
 Born           1   3.2525483135344230E-002
 Born           2   8.1916085973137145E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8420008733580207     
 Born           1   3.1260663308110399E-002
 Born           2   7.4903093164566933E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6873892213606316     
 Born           1   3.1260663308110344E-002
 Born           2   7.4903093151429452E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4498021428587355     
 Born           1   3.1260663308114146E-002
 Born           2   7.4903093164955389E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8453883553861958     
 Born           1   3.2525483135343099E-002
 Born           2   8.1916085971572329E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.309770161713665     
 Born           1   2.6149476374319771E-002
 Born           2   4.6715002150307936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2026461547744320     
 Born           1   3.3094732732193939E-002
 Born           2   8.4592206622365897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8889057893840042     
 Born           1   3.1782473829326141E-002
 Born           2   7.7275105161266571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4915431821680056     
 Born           1   3.1782473829333253E-002
 Born           2   7.7275105149474571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7813042045822645     
 Born           1   3.1782473829332199E-002
 Born           2   7.7275105160133132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923984239898113     
 Born           1   3.3094732732197818E-002
 Born           2   8.4592206626669109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0500131448536045     
 Born           1   3.1782473829329791E-002
 Born           2   7.7275105142454430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7813042045813416     
 Born           1   3.1782473829325558E-002
 Born           2   7.7275105160490038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0498011149401529     
 Born           1   3.3094732732194765E-002
 Born           2   8.4592206620864074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8889057893840770     
 Born           1   3.1782473829336237E-002
 Born           2   7.7275105163133255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7813042045823204     
 Born           1   3.1782473829329791E-002
 Born           2   7.7275105146271147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4915431821679244     
 Born           1   3.1782473829334301E-002
 Born           2   7.7275105159891152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923984239898868     
 Born           1   3.3094732732195556E-002
 Born           2   8.4592206623990981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.62456620064813     
 Born           1   2.6149476374319771E-002
 Born           2   4.6715002150307936E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5234704060166449     
 Born           1   3.3094732732193939E-002
 Born           2   8.4592206622365897E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8889057893840042     
 Born           1   3.1782473829326141E-002
 Born           2   7.7275105161266571E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4915431821680056     
 Born           1   3.1782473829333253E-002
 Born           2   7.7275105149474571E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7813042045822645     
 Born           1   3.1782473829332199E-002
 Born           2   7.7275105160133132E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8923984239898113     
 Born           1   3.3094732732197818E-002
 Born           2   8.4592206626669109E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0500131448536045     
 Born           1   3.1782473829329791E-002
 Born           2   7.7275105142454430E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7813042045813416     
 Born           1   3.1782473829325558E-002
 Born           2   7.7275105160490038E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0498011149401529     
 Born           1   3.3094732732194765E-002
 Born           2   8.4592206620864074E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8889057893840770     
 Born           1   3.1782473829336237E-002
 Born           2   7.7275105163133255E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7813042045823204     
 Born           1   3.1782473829329791E-002
 Born           2   7.7275105146271147E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4915431821679244     
 Born           1   3.1782473829334301E-002
 Born           2   7.7275105159891152E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8923984239898868     
 Born           1   3.3094732732195556E-002
 Born           2   8.4592206623990981E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.719727461295275     
 Born           1   2.6544431358584603E-002
 Born           2   4.8007511881503313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5206752520586493     
 Born           1   3.3748022665089493E-002
 Born           2   8.7627717050883019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9429579065413276     
 Born           1   3.2382143414114280E-002
 Born           2   7.9966320624914706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5395809176291237     
 Born           1   3.2382143414108590E-002
 Born           2   7.9966320621577586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8895276866913635     
 Born           1   3.2382143414119172E-002
 Born           2   7.9966320615928012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465697907062256     
 Born           1   3.3748022665092393E-002
 Born           2   8.7627717055800024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1455357108377990     
 Born           1   3.2382143414112947E-002
 Born           2   7.9966320615135772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8895276866904096     
 Born           1   3.2382143414114224E-002
 Born           2   7.9966320622951826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1453218138926440     
 Born           1   3.3748022665093802E-002
 Born           2   8.7627717056696836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9429579065413987     
 Born           1   3.2382143414121621E-002
 Born           2   7.9966320614000640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8895276866914177     
 Born           1   3.2382143414121031E-002
 Born           2   7.9966320615983239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5395809176290407     
 Born           1   3.2382143414118880E-002
 Born           2   7.9966320616518035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465697907063024     
 Born           1   3.3748022665098368E-002
 Born           2   8.7627717061206697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.77648554658629     
 Born           1   2.6544431358584603E-002
 Born           2   4.8007511881503313E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8221689694577998     
 Born           1   3.3748022665089493E-002
 Born           2   8.7627717050883019E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9429579065413276     
 Born           1   3.2382143414114280E-002
 Born           2   7.9966320624914706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5395809176291237     
 Born           1   3.2382143414108590E-002
 Born           2   7.9966320621577586E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8895276866913635     
 Born           1   3.2382143414119172E-002
 Born           2   7.9966320615928012E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9465697907062256     
 Born           1   3.3748022665092393E-002
 Born           2   8.7627717055800024E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1455357108377990     
 Born           1   3.2382143414112947E-002
 Born           2   7.9966320615135772E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8895276866904096     
 Born           1   3.2382143414114224E-002
 Born           2   7.9966320622951826E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1453218138926440     
 Born           1   3.3748022665093802E-002
 Born           2   8.7627717056696836E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9429579065413987     
 Born           1   3.2382143414121621E-002
 Born           2   7.9966320614000640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8895276866914177     
 Born           1   3.2382143414121031E-002
 Born           2   7.9966320615983239E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5395809176290407     
 Born           1   3.2382143414118880E-002
 Born           2   7.9966320616518035E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9465697907063024     
 Born           1   3.3748022665098368E-002
 Born           2   8.7627717061206697E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.416108529385880     
 Born           1   2.6974629214323777E-002
 Born           2   4.9426155771023864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9120563588148318     
 Born           1   3.4467651864964331E-002
 Born           2   9.0987666523771452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0026108698956731     
 Born           1   3.3042508239011344E-002
 Born           2   8.2944077452603763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5925878725375093     
 Born           1   3.3042508239000297E-002
 Born           2   8.2944077452486913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0089653995079644     
 Born           1   3.3042508239001504E-002
 Born           2   8.2944077460295798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0063545423698845     
 Born           1   3.4467651864971187E-002
 Born           2   9.0987666519425035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2509397251538239     
 Born           1   3.3042508239010483E-002
 Born           2   8.2944077441291685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0089653995069936     
 Born           1   3.3042508238998465E-002
 Born           2   8.2944077451885316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2507237858098144     
 Born           1   3.4467651864970958E-002
 Born           2   9.0987666527864302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0026108698957539     
 Born           1   3.3042508239006015E-002
 Born           2   8.2944077443081811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0089653995080239     
 Born           1   3.3042508239009644E-002
 Born           2   8.2944077440891913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5925878725374232     
 Born           1   3.3042508239020510E-002
 Born           2   8.2944077436109077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0063545423699636     
 Born           1   3.4467651864968821E-002
 Born           2   9.0987666527225368E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   919.92427847834279     
 Born           1   2.6974629214323777E-002
 Born           2   4.9426155771023864E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0548625304560915     
 Born           1   3.4467651864964331E-002
 Born           2   9.0987666523771452E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0026108698956731     
 Born           1   3.3042508239011344E-002
 Born           2   8.2944077452603763E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5925878725375093     
 Born           1   3.3042508239000297E-002
 Born           2   8.2944077452486913E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0089653995079644     
 Born           1   3.3042508239001504E-002
 Born           2   8.2944077460295798E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0063545423698845     
 Born           1   3.4467651864971187E-002
 Born           2   9.0987666519425035E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2509397251538239     
 Born           1   3.3042508239010483E-002
 Born           2   8.2944077441291685E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0089653995069936     
 Born           1   3.3042508238998465E-002
 Born           2   8.2944077451885316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2507237858098144     
 Born           1   3.4467651864970958E-002
 Born           2   9.0987666527864302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0026108698957539     
 Born           1   3.3042508239006015E-002
 Born           2   8.2944077443081811E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0089653995080239     
 Born           1   3.3042508239009644E-002
 Born           2   8.2944077440891913E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5925878725374232     
 Born           1   3.3042508239020510E-002
 Born           2   8.2944077436109077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0063545423699636     
 Born           1   3.4467651864968821E-002
 Born           2   9.0987666527225368E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   40.026920003017601     
 Born           1   2.7407705587936201E-002
 Born           2   5.0912719683577391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8198234317055224     
 Born           1   3.5216507861212956E-002
 Born           2   9.4579641325553675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0646355049307417     
 Born           1   3.3727935361004942E-002
 Born           2   8.6123696374822582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6477767765777807     
 Born           1   3.3727935361006364E-002
 Born           2   8.6123696374328321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1331550764246563     
 Born           1   3.3727935360998343E-002
 Born           2   8.6123696377900903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0685195869721285     
 Born           1   3.5216507861205990E-002
 Born           2   9.4579641323088023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3605773497817530     
 Born           1   3.3727935361024808E-002
 Born           2   8.6123696371352240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1331550764236615     
 Born           1   3.3727935361007946E-002
 Born           2   8.6123696374203963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3603594295680610     
 Born           1   3.5216507861209327E-002
 Born           2   9.4579641321838480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0646355049308194     
 Born           1   3.3727935361025578E-002
 Born           2   8.6123696367628521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1331550764247176     
 Born           1   3.3727935361034120E-002
 Born           2   8.6123696368963282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6477767765776865     
 Born           1   3.3727935361032121E-002
 Born           2   8.6123696370752568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0685195869722093     
 Born           1   3.5216507861210611E-002
 Born           2   9.4579641318123705E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.21700649286765     
 Born           1   2.7407705587936201E-002
 Born           2   5.0912719683577391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8198234317055224     
 Born           1   3.5216507861212956E-002
 Born           2   9.4579641325553675E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0646355049307417     
 Born           1   3.3727935361004942E-002
 Born           2   8.6123696374822582E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6477767765777807     
 Born           1   3.3727935361006364E-002
 Born           2   8.6123696374328321E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1331550764246563     
 Born           1   3.3727935360998343E-002
 Born           2   8.6123696377900903E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0685195869721285     
 Born           1   3.5216507861205990E-002
 Born           2   9.4579641323088023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3605773497817530     
 Born           1   3.3727935361024808E-002
 Born           2   8.6123696371352240E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1331550764236615     
 Born           1   3.3727935361007946E-002
 Born           2   8.6123696374203963E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3603594295680610     
 Born           1   3.5216507861209327E-002
 Born           2   9.4579641321838480E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0646355049308194     
 Born           1   3.3727935361025578E-002
 Born           2   8.6123696367628521E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1331550764247176     
 Born           1   3.3727935361034120E-002
 Born           2   8.6123696368963282E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6477767765776865     
 Born           1   3.3727935361032121E-002
 Born           2   8.6123696370752568E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0685195869722093     
 Born           1   3.5216507861210611E-002
 Born           2   9.4579641318123705E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.291818797553510     
 Born           1   2.7791360921843051E-002
 Born           2   5.2366278218620898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8136642094546289     
 Born           1   3.5931893352581734E-002
 Born           2   9.8230467342365476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1235927254660942     
 Born           1   3.4378544457776446E-002
 Born           2   8.9347668408963510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7004387195464630     
 Born           1   3.4378544457771672E-002
 Born           2   8.9347668407923503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2512113429146670     
 Born           1   3.4378544457771311E-002
 Born           2   8.9347668415424298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1276186362361065     
 Born           1   3.5931893352579410E-002
 Born           2   9.8230467348655570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4649267259765812     
 Born           1   3.4378544457769632E-002
 Born           2   8.9347668410908772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2512113429136331     
 Born           1   3.4378544457766447E-002
 Born           2   8.9347668418389672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4647072604130367     
 Born           1   3.5931893352590609E-002
 Born           2   9.8230467347536687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1235927254661684     
 Born           1   3.4378544457776543E-002
 Born           2   8.9347668413851107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2512113429147291     
 Born           1   3.4378544457776640E-002
 Born           2   8.9347668406238232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7004387195463662     
 Born           1   3.4378544457772865E-002
 Born           2   8.9347668403098681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1276186362361904     
 Born           1   3.5931893352582393E-002
 Born           2   9.8230467344442293E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   892.37798828427151     
 Born           1   2.7791360921843051E-002
 Born           2   5.2366278218620898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8136642094546289     
 Born           1   3.5931893352581734E-002
 Born           2   9.8230467342365476E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1235927254660942     
 Born           1   3.4378544457776446E-002
 Born           2   8.9347668408963510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7004387195464630     
 Born           1   3.4378544457771672E-002
 Born           2   8.9347668407923503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2512113429146670     
 Born           1   3.4378544457771311E-002
 Born           2   8.9347668415424298E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1276186362361065     
 Born           1   3.5931893352579410E-002
 Born           2   9.8230467348655570E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4649267259765812     
 Born           1   3.4378544457769632E-002
 Born           2   8.9347668410908772E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2512113429136331     
 Born           1   3.4378544457766447E-002
 Born           2   8.9347668418389672E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4647072604130367     
 Born           1   3.5931893352590609E-002
 Born           2   9.8230467347536687E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1235927254661684     
 Born           1   3.4378544457776543E-002
 Born           2   8.9347668413851107E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2512113429147291     
 Born           1   3.4378544457776640E-002
 Born           2   8.9347668406238232E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7004387195463662     
 Born           1   3.4378544457772865E-002
 Born           2   8.9347668403098681E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1276186362361904     
 Born           1   3.5931893352582393E-002
 Born           2   9.8230467344442293E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.693372814679279     
 Born           1   2.8053221068753530E-002
 Born           2   5.3639089399626624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.837786232298345     
 Born           1   3.6523605473951788E-002
 Born           2   1.0167223183202778E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1716812012498390     
 Born           1   3.4908537629917677E-002
 Born           2   9.2373452119999294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7438034484067249     
 Born           1   3.4908537629927114E-002
 Born           2   9.2373452117615486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3475205280145737     
 Born           1   3.4908537629916948E-002
 Born           2   9.2373452124625897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1758393494820374     
 Born           1   3.6523605473958998E-002
 Born           2   1.0167223184186551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5503200572855285     
 Born           1   3.4908537629928411E-002
 Born           2   9.2373452122428382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3475205280135070     
 Born           1   3.4908537629911876E-002
 Born           2   9.2373452131326388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5500999907602342     
 Born           1   3.6523605473960434E-002
 Born           2   1.0167223184471886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1716812012499176     
 Born           1   3.4908537629927371E-002
 Born           2   9.2373452115274070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3475205280146358     
 Born           1   3.4908537629927773E-002
 Born           2   9.2373452115466597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7438034484066223     
 Born           1   3.4908537629937446E-002
 Born           2   9.2373452124730441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1758393494821133     
 Born           1   3.6523605473954703E-002
 Born           2   1.0167223184739629E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   873.80525847584624     
 Born           1   2.8053221068753530E-002
 Born           2   5.3639089399626624E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.837786232298345     
 Born           1   3.6523605473951788E-002
 Born           2   1.0167223183202778E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1716812012498390     
 Born           1   3.4908537629917677E-002
 Born           2   9.2373452119999294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7438034484067249     
 Born           1   3.4908537629927114E-002
 Born           2   9.2373452117615486E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3475205280145737     
 Born           1   3.4908537629916948E-002
 Born           2   9.2373452124625897E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1758393494820374     
 Born           1   3.6523605473958998E-002
 Born           2   1.0167223184186551E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5503200572855285     
 Born           1   3.4908537629928411E-002
 Born           2   9.2373452122428382E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3475205280135070     
 Born           1   3.4908537629911876E-002
 Born           2   9.2373452131326388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5500999907602342     
 Born           1   3.6523605473960434E-002
 Born           2   1.0167223184471886E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1716812012499176     
 Born           1   3.4908537629927371E-002
 Born           2   9.2373452115274070E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3475205280146358     
 Born           1   3.4908537629927773E-002
 Born           2   9.2373452115466597E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7438034484066223     
 Born           1   3.4908537629937446E-002
 Born           2   9.2373452124730441E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1758393494821133     
 Born           1   3.6523605473954703E-002
 Born           2   1.0167223184739629E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.422411187390011     
 Born           1   2.8110054369457353E-002
 Born           2   5.4550517995271823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.801857659976983     
 Born           1   3.6882734601686673E-002
 Born           2   1.0455790010569627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1995173023057100     
 Born           1   3.5214769625652662E-002
 Born           2   9.4888174398917552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7697065096942270     
 Born           1   3.5214769625654431E-002
 Born           2   9.4888174411648579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033012548499855     
 Born           1   3.5214769625663923E-002
 Born           2   9.4888174392017229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2037839797746495     
 Born           1   3.6882734601691065E-002
 Born           2   1.0455790010369172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6003034716653186     
 Born           1   3.5214769625659517E-002
 Born           2   9.4888174400019969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033012548489081     
 Born           1   3.5214769625648609E-002
 Born           2   9.4888174397709358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6000843259102782     
 Born           1   3.6882734601693799E-002
 Born           2   1.0455790010770226E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1995173023057877     
 Born           1   3.5214769625664902E-002
 Born           2   9.4888174401418685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033012548500494     
 Born           1   3.5214769625651919E-002
 Born           2   9.4888174401807385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7697065096941165     
 Born           1   3.5214769625671175E-002
 Born           2   9.4888174390980528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2037839797747312     
 Born           1   3.6882734601698122E-002
 Born           2   1.0455790010029819E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   849.91662270204256     
 Born           1   2.8110054369457353E-002
 Born           2   5.4550517995271823E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.801857659976983     
 Born           1   3.6882734601686673E-002
 Born           2   1.0455790010569627E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1995173023057100     
 Born           1   3.5214769625652662E-002
 Born           2   9.4888174398917552E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7697065096942270     
 Born           1   3.5214769625654431E-002
 Born           2   9.4888174411648579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4033012548499855     
 Born           1   3.5214769625663923E-002
 Born           2   9.4888174392017229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2037839797746495     
 Born           1   3.6882734601691065E-002
 Born           2   1.0455790010369172E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6003034716653186     
 Born           1   3.5214769625659517E-002
 Born           2   9.4888174400019969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4033012548489081     
 Born           1   3.5214769625648609E-002
 Born           2   9.4888174397709358E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6000843259102782     
 Born           1   3.6882734601693799E-002
 Born           2   1.0455790010770226E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1995173023057877     
 Born           1   3.5214769625664902E-002
 Born           2   9.4888174401418685E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4033012548500494     
 Born           1   3.5214769625651919E-002
 Born           2   9.4888174401807385E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7697065096941165     
 Born           1   3.5214769625671175E-002
 Born           2   9.4888174390980528E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2037839797747312     
 Born           1   3.6882734601698122E-002
 Born           2   1.0455790010029819E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.464498106221384     
 Born           1   2.7889848609807252E-002
 Born           2   5.4928347232207580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.594095502375254     
 Born           1   3.6906597191019734E-002
 Born           2   1.0652711256594000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1983067474141524     
 Born           1   3.5200624890764823E-002
 Born           2   9.6568629961483844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7704659716181959     
 Born           1   3.5200624890762200E-002
 Born           2   9.6568629961554250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4009504817818907     
 Born           1   3.5200624890776751E-002
 Born           2   9.6568629952228173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2026437665636895     
 Born           1   3.6906597191021615E-002
 Born           2   1.0652711257316773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5994362633950434     
 Born           1   3.5200624890765184E-002
 Born           2   9.6568629959254819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4009504817808036     
 Born           1   3.5200624890757259E-002
 Born           2   9.6568629957024304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5992200518233375     
 Born           1   3.6906597191023356E-002
 Born           2   1.0652711255716966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1983067474142315     
 Born           1   3.5200624890769389E-002
 Born           2   9.6568629959002390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4009504817819609     
 Born           1   3.5200624890765163E-002
 Born           2   9.6568629961021879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7704659716180831     
 Born           1   3.5200624890764698E-002
 Born           2   9.6568629948295013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2026437665637699     
 Born           1   3.6906597191015883E-002
 Born           2   1.0652711256764877E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   819.75662438369170     
 Born           1   2.7889848609807252E-002
 Born           2   5.4928347232207580E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.594095502375254     
 Born           1   3.6906597191019734E-002
 Born           2   1.0652711256594000E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1983067474141524     
 Born           1   3.5200624890764823E-002
 Born           2   9.6568629961483844E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7704659716181959     
 Born           1   3.5200624890762200E-002
 Born           2   9.6568629961554250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4009504817818907     
 Born           1   3.5200624890776751E-002
 Born           2   9.6568629952228173E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2026437665636895     
 Born           1   3.6906597191021615E-002
 Born           2   1.0652711257316773E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5994362633950434     
 Born           1   3.5200624890765184E-002
 Born           2   9.6568629959254819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4009504817808036     
 Born           1   3.5200624890757259E-002
 Born           2   9.6568629957024304E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5992200518233375     
 Born           1   3.6906597191023356E-002
 Born           2   1.0652711255716966E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1983067474142315     
 Born           1   3.5200624890769389E-002
 Born           2   9.6568629959002390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4009504817819609     
 Born           1   3.5200624890765163E-002
 Born           2   9.6568629961021879E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7704659716180831     
 Born           1   3.5200624890764698E-002
 Born           2   9.6568629948295013E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2026437665637699     
 Born           1   3.6906597191015883E-002
 Born           2   1.0652711256764877E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   68.845428197174726     
 Born           1   2.7361795881288654E-002
 Born           2   5.4670909849078142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.115258983425854     
 Born           1   3.6536178137905703E-002
 Born           2   1.0731876563118125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1630809068100665     
 Born           1   3.4811612718248570E-002
 Born           2   9.7183113568905021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7416917274861485     
 Born           1   3.4811612718241403E-002
 Born           2   9.7183113572502742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3305207142155746     
 Born           1   3.4811612718246322E-002
 Born           2   9.7183113573205210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1674398447962457     
 Born           1   3.6536178137909534E-002
 Born           2   1.0731876562019749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5389611620473360     
 Born           1   3.4811612718240785E-002
 Born           2   9.7183113579031848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3305207142144893     
 Born           1   3.4811612718244067E-002
 Born           2   9.7183113565078058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5387500944353532     
 Born           1   3.6536178137912600E-002
 Born           2   1.0731876561759148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1630809068101429     
 Born           1   3.4811612718243179E-002
 Born           2   9.7183113576005650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3305207142156368     
 Born           1   3.4811612718235539E-002
 Born           2   9.7183113575621829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7416917274860295     
 Born           1   3.4811612718255593E-002
 Born           2   9.7183113572650153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1674398447963217     
 Born           1   3.6536178137907049E-002
 Born           2   1.0731876562207166E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   783.65644464603349     
 Born           1   2.7361795881288654E-002
 Born           2   5.4670909849078142E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.115258983425854     
 Born           1   3.6536178137905703E-002
 Born           2   1.0731876563118125E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1630809068100665     
 Born           1   3.4811612718248570E-002
 Born           2   9.7183113568905021E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7416917274861485     
 Born           1   3.4811612718241403E-002
 Born           2   9.7183113572502742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3305207142155746     
 Born           1   3.4811612718246322E-002
 Born           2   9.7183113573205210E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1674398447962457     
 Born           1   3.6536178137909534E-002
 Born           2   1.0731876562019749E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5389611620473360     
 Born           1   3.4811612718240785E-002
 Born           2   9.7183113579031848E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3305207142144893     
 Born           1   3.4811612718244067E-002
 Born           2   9.7183113565078058E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5387500944353532     
 Born           1   3.6536178137912600E-002
 Born           2   1.0731876561759148E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1630809068101429     
 Born           1   3.4811612718243179E-002
 Born           2   9.7183113576005650E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3305207142156368     
 Born           1   3.4811612718235539E-002
 Born           2   9.7183113575621829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7416917274860295     
 Born           1   3.4811612718255593E-002
 Born           2   9.7183113572650153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1674398447963217     
 Born           1   3.6536178137907049E-002
 Born           2   1.0731876562207166E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.995097047259151     
 Born           1   2.6557979698994962E-002
 Born           2   5.3798998443647498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.319749114745603     
 Born           1   3.5788127835812200E-002
 Born           2   1.0688173336045599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0954369585636159     
 Born           1   3.4065507509685747E-002
 Born           2   9.6690805160072781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6846774979062782     
 Born           1   3.4065507509667275E-002
 Born           2   9.6690805167592699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1952047698777433     
 Born           1   3.4065507509684005E-002
 Born           2   9.6690805172016691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0997678538510791     
 Born           1   3.5788127835818979E-002
 Born           2   1.0688173336405009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4216143534826760     
 Born           1   3.4065507509664091E-002
 Born           2   9.6690805170477855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1952047698766703     
 Born           1   3.4065507509679342E-002
 Born           2   9.6690805171887196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4214103846604562     
 Born           1   3.5788127835811319E-002
 Born           2   1.0688173336878089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0954369585636834     
 Born           1   3.4065507509669114E-002
 Born           2   9.6690805165620901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1952047698778037     
 Born           1   3.4065507509670773E-002
 Born           2   9.6690805169654024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6846774979061530     
 Born           1   3.4065507509677191E-002
 Born           2   9.6690805164838527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0997678538511546     
 Born           1   3.5788127835817453E-002
 Born           2   1.0688173336097536E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   743.51668667811521     
 Born           1   2.6557979698994962E-002
 Born           2   5.3798998443647498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.319749114745603     
 Born           1   3.5788127835812200E-002
 Born           2   1.0688173336045599E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0954369585636159     
 Born           1   3.4065507509685747E-002
 Born           2   9.6690805160072781E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6846774979062782     
 Born           1   3.4065507509667275E-002
 Born           2   9.6690805167592699E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1952047698777433     
 Born           1   3.4065507509684005E-002
 Born           2   9.6690805172016691E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0997678538510791     
 Born           1   3.5788127835818979E-002
 Born           2   1.0688173336405009E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4216143534826760     
 Born           1   3.4065507509664091E-002
 Born           2   9.6690805170477855E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1952047698766703     
 Born           1   3.4065507509679342E-002
 Born           2   9.6690805171887196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4214103846604562     
 Born           1   3.5788127835811319E-002
 Born           2   1.0688173336878089E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0954369585636834     
 Born           1   3.4065507509669114E-002
 Born           2   9.6690805165620901E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1952047698778037     
 Born           1   3.4065507509670773E-002
 Born           2   9.6690805169654024E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6846774979061530     
 Born           1   3.4065507509677191E-002
 Born           2   9.6690805164838527E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0997678538511546     
 Born           1   3.5788127835817453E-002
 Born           2   1.0688173336097536E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.981920628635109     
 Born           1   2.5570153037494308E-002
 Born           2   5.2460846825712684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.238085320423631     
 Born           1   3.4759025173083227E-002
 Born           2   1.0541240260116391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0038638946109084     
 Born           1   3.3055925171931372E-002
 Born           2   9.5274416634158918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067066884496244     
 Born           1   3.3055925171921657E-002
 Born           2   9.5274416636631970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0119891979570426     
 Born           1   3.3055925171929089E-002
 Born           2   9.5274416642396483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0081253507086103     
 Born           1   3.4759025173082166E-002
 Born           2   1.0541240259800722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2622121063277962     
 Born           1   3.3055925171926993E-002
 Born           2   9.5274416637705723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0119891979559945     
 Born           1   3.3055925171926265E-002
 Born           2   9.5274416633049685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2620165006426838     
 Born           1   3.4759025173091318E-002
 Born           2   1.0541240259739893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0038638946109790     
 Born           1   3.3055925171923330E-002
 Born           2   9.5274416639250847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0119891979571047     
 Born           1   3.3055925171923121E-002
 Born           2   9.5274416632280850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067066884495040     
 Born           1   3.3055925171929790E-002
 Born           2   9.5274416629006058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0081253507086774     
 Born           1   3.4759025173087155E-002
 Born           2   1.0541240259581516E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   702.40381192107759     
 Born           1   2.5570153037494308E-002
 Born           2   5.2460846825712684E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.238085320423631     
 Born           1   3.4759025173083227E-002
 Born           2   1.0541240260116391E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0038638946109084     
 Born           1   3.3055925171931372E-002
 Born           2   9.5274416634158918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6067066884496244     
 Born           1   3.3055925171921657E-002
 Born           2   9.5274416636631970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0119891979570426     
 Born           1   3.3055925171929089E-002
 Born           2   9.5274416642396483E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0081253507086103     
 Born           1   3.4759025173082166E-002
 Born           2   1.0541240259800722E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2622121063277962     
 Born           1   3.3055925171926993E-002
 Born           2   9.5274416637705723E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0119891979559945     
 Born           1   3.3055925171926265E-002
 Born           2   9.5274416633049685E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2620165006426838     
 Born           1   3.4759025173091318E-002
 Born           2   1.0541240259739893E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0038638946109790     
 Born           1   3.3055925171923330E-002
 Born           2   9.5274416639250847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0119891979571047     
 Born           1   3.3055925171923121E-002
 Born           2   9.5274416632280850E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6067066884495040     
 Born           1   3.3055925171929790E-002
 Born           2   9.5274416629006058E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0081253507086774     
 Born           1   3.4759025173087155E-002
 Born           2   1.0541240259581516E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   57.452873111115892     
 Born           1   2.4521923809084963E-002
 Born           2   5.0884317798624028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.960023498110234     
 Born           1   3.3596818162882451E-002
 Born           2   1.0329034608330933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9012385506852874     
 Born           1   3.1924754732539640E-002
 Born           2   9.3280864670682766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5188987733594086     
 Born           1   3.1924754732529759E-002
 Born           2   9.3280864668981694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066435980901820     
 Born           1   3.1924754732537745E-002
 Born           2   9.3280864669360107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9054050990544757     
 Born           1   3.3596818162884970E-002
 Born           2   1.0329034607912927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0832770565526184     
 Born           1   3.1924754732537690E-002
 Born           2   9.3280864667503641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066435980891669     
 Born           1   3.1924754732531667E-002
 Born           2   9.3280864668974253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0830901470049197     
 Born           1   3.3596818162882236E-002
 Born           2   1.0329034608119558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9012385506853553     
 Born           1   3.1924754732541860E-002
 Born           2   9.3280864663806702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8066435980902487     
 Born           1   3.1924754732535927E-002
 Born           2   9.3280864669996846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5188987733592905     
 Born           1   3.1924754732538023E-002
 Born           2   9.3280864670796526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9054050990545397     
 Born           1   3.3596818162878399E-002
 Born           2   1.0329034608555104E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   663.65230900189192     
 Born           1   2.4521923809084963E-002
 Born           2   5.0884317798624028E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.960023498110234     
 Born           1   3.3596818162882451E-002
 Born           2   1.0329034608330933E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9012385506852874     
 Born           1   3.1924754732539640E-002
 Born           2   9.3280864670682766E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5188987733594086     
 Born           1   3.1924754732529759E-002
 Born           2   9.3280864668981694E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8066435980901820     
 Born           1   3.1924754732537745E-002
 Born           2   9.3280864669360107E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9054050990544757     
 Born           1   3.3596818162884970E-002
 Born           2   1.0329034607912927E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0832770565526184     
 Born           1   3.1924754732537690E-002
 Born           2   9.3280864667503641E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8066435980891669     
 Born           1   3.1924754732531667E-002
 Born           2   9.3280864668974253E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0830901470049197     
 Born           1   3.3596818162882236E-002
 Born           2   1.0329034608119558E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9012385506853553     
 Born           1   3.1924754732541860E-002
 Born           2   9.3280864663806702E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8066435980902487     
 Born           1   3.1924754732535927E-002
 Born           2   9.3280864669996846E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5188987733592905     
 Born           1   3.1924754732538023E-002
 Born           2   9.3280864670796526E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9054050990545397     
 Born           1   3.3596818162878399E-002
 Born           2   1.0329034608555104E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   49.324003084726890     
 Born           1   2.3534516458982000E-002
 Born           2   4.9308910173868487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.588106104021611     
 Born           1   3.2458136668501898E-002
 Born           2   1.0095725452726803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8011263786494220     
 Born           1   3.0821433564702950E-002
 Born           2   9.1111365093410774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330048623404603     
 Born           1   3.0821433564695157E-002
 Born           2   9.1111365094718010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063171754616645     
 Born           1   3.0821433564705965E-002
 Born           2   9.1111365090658594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8051908520620685     
 Born           1   3.2458136668499102E-002
 Born           2   1.0095725452637983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9085612901680440     
 Born           1   3.0821433564689724E-002
 Born           2   9.1111365098639800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063171754606556     
 Born           1   3.0821433564700060E-002
 Born           2   9.1111365095681012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9083824884569882     
 Born           1   3.2458136668495882E-002
 Born           2   1.0095725453177129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8011263786494842     
 Born           1   3.0821433564698509E-002
 Born           2   9.1111365092100326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063171754617107     
 Born           1   3.0821433564692153E-002
 Born           2   9.1111365097659654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4330048623403404     
 Born           1   3.0821433564696087E-002
 Born           2   9.1111365092915754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8051908520621263     
 Born           1   3.2458136668496319E-002
 Born           2   1.0095725453023255E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   630.02869059340060     
 Born           1   2.3534516458982000E-002
 Born           2   4.9308910173868487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.588106104021611     
 Born           1   3.2458136668501898E-002
 Born           2   1.0095725452726803E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8011263786494220     
 Born           1   3.0821433564702950E-002
 Born           2   9.1111365093410774E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4330048623404603     
 Born           1   3.0821433564695157E-002
 Born           2   9.1111365094718010E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6063171754616645     
 Born           1   3.0821433564705965E-002
 Born           2   9.1111365090658594E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8051908520620685     
 Born           1   3.2458136668499102E-002
 Born           2   1.0095725452637983E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9085612901680440     
 Born           1   3.0821433564689724E-002
 Born           2   9.1111365098639800E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6063171754606556     
 Born           1   3.0821433564700060E-002
 Born           2   9.1111365095681012E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9083824884569882     
 Born           1   3.2458136668495882E-002
 Born           2   1.0095725453177129E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8011263786494842     
 Born           1   3.0821433564698509E-002
 Born           2   9.1111365092100326E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6063171754617107     
 Born           1   3.0821433564692153E-002
 Born           2   9.1111365097659654E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4330048623403404     
 Born           1   3.0821433564696087E-002
 Born           2   9.1111365092915754E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8051908520621263     
 Born           1   3.2458136668496319E-002
 Born           2   1.0095725453023255E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.443759104907365     
 Born           1   2.2704163434870892E-002
 Born           2   4.7935359281131018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.219773830649924     
 Born           1   3.1475313763105923E-002
 Born           2   9.8810803040830038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7149458820834567     
 Born           1   2.9871730815182126E-002
 Born           2   8.9125783058922702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3589396017056834     
 Born           1   2.9871730815178240E-002
 Born           2   8.9125783068453882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4338633009503825     
 Born           1   2.9871730815181033E-002
 Born           2   8.9125783054242201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7189174769380178     
 Born           1   3.1475313763108317E-002
 Born           2   9.8810803042978222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7580735804262266     
 Born           1   2.9871730815179937E-002
 Born           2   8.9125783061178059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4338633009494224     
 Born           1   2.9871730815177733E-002
 Born           2   8.9125783055082729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7579015603735657     
 Born           1   3.1475313763105923E-002
 Born           2   9.8810803040655915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7149458820835157     
 Born           1   2.9871730815182178E-002
 Born           2   8.9125783065274581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4338633009504429     
 Born           1   2.9871730815183139E-002
 Born           2   8.9125783057468285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3589396017055684     
 Born           1   2.9871730815180367E-002
 Born           2   8.9125783062871705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7189174769380795     
 Born           1   3.1475313763101247E-002
 Born           2   9.8810803044165573E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   603.35512447480551     
 Born           1   2.2704163434870892E-002
 Born           2   4.7935359281131018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.219773830649924     
 Born           1   3.1475313763105923E-002
 Born           2   9.8810803040830038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7149458820834567     
 Born           1   2.9871730815182126E-002
 Born           2   8.9125783058922702E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3589396017056834     
 Born           1   2.9871730815178240E-002
 Born           2   8.9125783068453882E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4338633009503825     
 Born           1   2.9871730815181033E-002
 Born           2   8.9125783054242201E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7189174769380178     
 Born           1   3.1475313763108317E-002
 Born           2   9.8810803042978222E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7580735804262266     
 Born           1   2.9871730815179937E-002
 Born           2   8.9125783061178059E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4338633009494224     
 Born           1   2.9871730815177733E-002
 Born           2   8.9125783055082729E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7579015603735657     
 Born           1   3.1475313763105923E-002
 Born           2   9.8810803040655915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7149458820835157     
 Born           1   2.9871730815182178E-002
 Born           2   8.9125783065274581E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4338633009504429     
 Born           1   2.9871730815183139E-002
 Born           2   8.9125783057468285E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3589396017055684     
 Born           1   2.9871730815180367E-002
 Born           2   8.9125783062871705E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7189174769380795     
 Born           1   3.1475313763101247E-002
 Born           2   9.8810803044165573E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   31.402403403909290     
 Born           1   2.2095797426410282E-002
 Born           2   4.6906272745546168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.925942386015437     
 Born           1   3.0742910432133817E-002
 Born           2   9.7150679298395762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508287334716667     
 Born           1   2.9165202185559996E-002
 Born           2   8.7594508113348219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3037788498561049     
 Born           1   2.9165202185553973E-002
 Born           2   8.7594508114877581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3055575948469800     
 Born           1   2.9165202185552734E-002
 Born           2   8.7594508120156657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6547289214320680     
 Born           1   3.0742910432126607E-002
 Born           2   9.7150679300267922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6460734563342996     
 Born           1   2.9165202185551936E-002
 Born           2   8.7594508113668005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3055575948460296     
 Born           1   2.9165202185546961E-002
 Born           2   8.7594508122532184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6459063906763776     
 Born           1   3.0742910432127964E-002
 Born           2   9.7150679296450988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508287334717258     
 Born           1   2.9165202185564006E-002
 Born           2   8.7594508107666282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3055575948470279     
 Born           1   2.9165202185558087E-002
 Born           2   8.7594508112040278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3037788498559899     
 Born           1   2.9165202185554170E-002
 Born           2   8.7594508116984945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6547289214321195     
 Born           1   3.0742910432132727E-002
 Born           2   9.7150679299008418E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   584.58493724340406     
 Born           1   2.2095797426410282E-002
 Born           2   4.6906272745546168E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.925942386015437     
 Born           1   3.0742910432133817E-002
 Born           2   9.7150679298395762E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6508287334716667     
 Born           1   2.9165202185559996E-002
 Born           2   8.7594508113348219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3037788498561049     
 Born           1   2.9165202185553973E-002
 Born           2   8.7594508114877581E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3055575948469800     
 Born           1   2.9165202185552734E-002
 Born           2   8.7594508120156657E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6547289214320680     
 Born           1   3.0742910432126607E-002
 Born           2   9.7150679300267922E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6460734563342996     
 Born           1   2.9165202185551936E-002
 Born           2   8.7594508113668005E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3055575948460296     
 Born           1   2.9165202185546961E-002
 Born           2   8.7594508122532184E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6459063906763776     
 Born           1   3.0742910432127964E-002
 Born           2   9.7150679296450988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6508287334717258     
 Born           1   2.9165202185564006E-002
 Born           2   8.7594508107666282E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3055575948470279     
 Born           1   2.9165202185558087E-002
 Born           2   8.7594508112040278E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3037788498559899     
 Born           1   2.9165202185554170E-002
 Born           2   8.7594508116984945E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6547289214321195     
 Born           1   3.0742910432132727E-002
 Born           2   9.7150679299008418E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   22.510567180719764     
 Born           1   2.1747171387949394E-002
 Born           2   4.6308960198160983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.750125897668001     
 Born           1   3.0318975509810428E-002
 Born           2   9.6169848104187702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6137505884855212     
 Born           1   2.8756638394726936E-002
 Born           2   8.6691201999327395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2718611824683137     
 Born           1   2.8756638394721052E-002
 Born           2   8.6691201997709169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2313592467744465     
 Born           1   2.8756638394726947E-002
 Born           2   8.6691202000683325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6176087194607862     
 Born           1   3.0318975509801716E-002
 Born           2   9.6169848108673426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5812922216442633     
 Born           1   2.8756638394724400E-002
 Born           2   8.6691201993057901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2313592467735033     
 Born           1   2.8756638394719401E-002
 Born           2   8.6691201999390793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5811279909266203     
 Born           1   3.0318975509800880E-002
 Born           2   9.6169848106473620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6137505884855687     
 Born           1   2.8756638394722006E-002
 Born           2   8.6691201999903635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2313592467744900     
 Born           1   2.8756638394718093E-002
 Born           2   8.6691201998117195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2718611824681889     
 Born           1   2.8756638394721142E-002
 Born           2   8.6691202006412168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6176087194608280     
 Born           1   3.0318975509801432E-002
 Born           2   9.6169848101051945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   574.09354390536339     
 Born           1   2.1747171387949394E-002
 Born           2   4.6308960198160983E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.750125897668001     
 Born           1   3.0318975509810428E-002
 Born           2   9.6169848104187702E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6137505884855212     
 Born           1   2.8756638394726936E-002
 Born           2   8.6691201999327395E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2718611824683137     
 Born           1   2.8756638394721052E-002
 Born           2   8.6691201997709169E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2313592467744465     
 Born           1   2.8756638394726947E-002
 Born           2   8.6691202000683325E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6176087194607862     
 Born           1   3.0318975509801716E-002
 Born           2   9.6169848108673426E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5812922216442633     
 Born           1   2.8756638394724400E-002
 Born           2   8.6691201993057901E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2313592467735033     
 Born           1   2.8756638394719401E-002
 Born           2   8.6691201999390793E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5811279909266203     
 Born           1   3.0318975509800880E-002
 Born           2   9.6169848106473620E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6137505884855687     
 Born           1   2.8756638394722006E-002
 Born           2   8.6691201999903635E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2313592467744900     
 Born           1   2.8756638394718093E-002
 Born           2   8.6691201998117195E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2718611824681889     
 Born           1   2.8756638394721142E-002
 Born           2   8.6691202006412168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6176087194608280     
 Born           1   3.0318975509801432E-002
 Born           2   9.6169848101051945E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.830361969556336     
 Born           1   2.0393568746280108E-002
 Born           2   4.3944148161956612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.027579774986036     
 Born           1   2.8646874997904113E-002
 Born           2   9.2182795894168949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4677125156028574     
 Born           1   2.7147528351885993E-002
 Born           2   8.3027413171335581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1460352389822202     
 Born           1   2.7147528351881237E-002
 Born           2   8.3027413172807345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9391128667961786     
 Born           1   2.7147528351887096E-002
 Born           2   8.3027413170098791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4714004165966910     
 Born           1   2.8646874997899939E-002
 Born           2   9.2182795903356153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3260635898735016     
 Born           1   2.7147528351875214E-002
 Born           2   8.3027413171398655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9391128667953117     
 Born           1   2.7147528351878329E-002
 Born           2   8.3027413176411070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3259103442498681     
 Born           1   2.8646874997906937E-002
 Born           2   9.2182795896781429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4677125156029196     
 Born           1   2.7147528351884442E-002
 Born           2   8.3027413171297295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9391128667962443     
 Born           1   2.7147528351875526E-002
 Born           2   8.3027413175089387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1460352389821233     
 Born           1   2.7147528351884064E-002
 Born           2   8.3027413175894258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4714004165967411     
 Born           1   2.8646874997902284E-002
 Born           2   9.2182795897946906E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   535.01222508616536     
 Born           1   2.0393568746280108E-002
 Born           2   4.3944148161956612E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.027579774986036     
 Born           1   2.8646874997904113E-002
 Born           2   9.2182795894168949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4677125156028574     
 Born           1   2.7147528351885993E-002
 Born           2   8.3027413171335581E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1460352389822202     
 Born           1   2.7147528351881237E-002
 Born           2   8.3027413172807345E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9391128667961786     
 Born           1   2.7147528351887096E-002
 Born           2   8.3027413170098791E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4714004165966910     
 Born           1   2.8646874997899939E-002
 Born           2   9.2182795903356153E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3260635898735016     
 Born           1   2.7147528351875214E-002
 Born           2   8.3027413171398655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9391128667953117     
 Born           1   2.7147528351878329E-002
 Born           2   8.3027413176411070E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3259103442498681     
 Born           1   2.8646874997906937E-002
 Born           2   9.2182795896781429E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4677125156029196     
 Born           1   2.7147528351884442E-002
 Born           2   8.3027413171297295E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9391128667962443     
 Born           1   2.7147528351875526E-002
 Born           2   8.3027413175089387E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1460352389821233     
 Born           1   2.7147528351884064E-002
 Born           2   8.3027413175894258E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4714004165967411     
 Born           1   2.8646874997902284E-002
 Born           2   9.2182795897946906E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.77125936632264     
 Born           1   1.5952194295336588E-002
 Born           2   3.5783931506213892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4293465368817113     
 Born           1   2.2924880623868011E-002
 Born           2   7.7530176427998822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9697593271634632     
 Born           1   2.1661827850065395E-002
 Born           2   6.9629161842441027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7160101558123539     
 Born           1   2.1661827850066241E-002
 Born           2   6.9629161835700000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9425857484886055     
 Born           1   2.1661827850066397E-002
 Born           2   6.9629161839693726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9728265010016335     
 Born           1   2.2924880623869832E-002
 Born           2   7.7530176427912845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4551213102286642     
 Born           1   2.1661827850061838E-002
 Born           2   6.9629161833810344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9425857484878724     
 Born           1   2.1661827850061155E-002
 Born           2   6.9629161838531353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4550039322641286     
 Born           1   2.2924880623867550E-002
 Born           2   7.7530176429304202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9697593271635070     
 Born           1   2.1661827850067698E-002
 Born           2   6.9629161833827813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9425857484886397     
 Born           1   2.1661827850064905E-002
 Born           2   6.9629161837460432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7160101558122567     
 Born           1   2.1661827850068701E-002
 Born           2   6.9629161835727172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9728265010016597     
 Born           1   2.2924880623873340E-002
 Born           2   7.7530176425969209E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   422.93053439179954     
 Born           1   1.5952194295336588E-002
 Born           2   3.5783931506213892E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4293465368817113     
 Born           1   2.2924880623868011E-002
 Born           2   7.7530176427998822E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9697593271634632     
 Born           1   2.1661827850065395E-002
 Born           2   6.9629161842441027E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7160101558123539     
 Born           1   2.1661827850066241E-002
 Born           2   6.9629161835700000E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9425857484886055     
 Born           1   2.1661827850066397E-002
 Born           2   6.9629161839693726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9728265010016335     
 Born           1   2.2924880623869832E-002
 Born           2   7.7530176427912845E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4551213102286642     
 Born           1   2.1661827850061838E-002
 Born           2   6.9629161833810344E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9425857484878724     
 Born           1   2.1661827850061155E-002
 Born           2   6.9629161838531353E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4550039322641286     
 Born           1   2.2924880623867550E-002
 Born           2   7.7530176429304202E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9697593271635070     
 Born           1   2.1661827850067698E-002
 Born           2   6.9629161833827813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9425857484886397     
 Born           1   2.1661827850064905E-002
 Born           2   6.9629161837460432E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7160101558122567     
 Born           1   2.1661827850068701E-002
 Born           2   6.9629161835727172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9728265010016597     
 Born           1   2.2924880623873340E-002
 Born           2   7.7530176425969209E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.544253498369713     
 Born           1   1.2088608498595414E-002
 Born           2   2.8255372480000812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1456707582040577     
 Born           1   1.7705022142680937E-002
 Born           2   6.3198182217440518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5172996874806384     
 Born           1   1.6679211820615540E-002
 Born           2   5.6580969692566272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3242475762022383     
 Born           1   1.6679211820612379E-002
 Born           2   5.6580969691188000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0370601831943058     
 Born           1   1.6679211820615224E-002
 Born           2   5.6580969690571584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5197605918760198     
 Born           1   1.7705022142681291E-002
 Born           2   6.3198182214707868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6630547967315676     
 Born           1   1.6679211820612445E-002
 Born           2   5.6580969691552780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0370601831937352     
 Born           1   1.6679211820614617E-002
 Born           2   5.6580969691622169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6629683407125597     
 Born           1   1.7705022142684781E-002
 Born           2   6.3198182211948858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5172996874806588     
 Born           1   1.6679211820616237E-002
 Born           2   5.6580969689431186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0370601831943307     
 Born           1   1.6679211820613212E-002
 Born           2   5.6580969689492728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3242475762021571     
 Born           1   1.6679211820616963E-002
 Born           2   5.6580969686803866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5197605918760471     
 Born           1   1.7705022142683838E-002
 Born           2   6.3198182212765832E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.48824855446435     
 Born           1   1.2088608498595414E-002
 Born           2   2.8255372480000812E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1456707582040577     
 Born           1   1.7705022142680937E-002
 Born           2   6.3198182217440518E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5172996874806384     
 Born           1   1.6679211820615540E-002
 Born           2   5.6580969692566272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3242475762022383     
 Born           1   1.6679211820612379E-002
 Born           2   5.6580969691188000E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0370601831943058     
 Born           1   1.6679211820615224E-002
 Born           2   5.6580969690571584E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5197605918760198     
 Born           1   1.7705022142681291E-002
 Born           2   6.3198182214707868E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6630547967315676     
 Born           1   1.6679211820612445E-002
 Born           2   5.6580969691552780E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0370601831937352     
 Born           1   1.6679211820614617E-002
 Born           2   5.6580969691622169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6629683407125597     
 Born           1   1.7705022142684781E-002
 Born           2   6.3198182211948858E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5172996874806588     
 Born           1   1.6679211820616237E-002
 Born           2   5.6580969689431186E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0370601831943307     
 Born           1   1.6679211820613212E-002
 Born           2   5.6580969689492728E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3242475762021571     
 Born           1   1.6679211820616963E-002
 Born           2   5.6580969686803866E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5197605918760471     
 Born           1   1.7705022142683838E-002
 Born           2   6.3198182212765832E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.443034135937442     
 Born           1   1.1424123629369799E-002
 Born           2   2.7505885492447082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3118532708836206     
 Born           1   1.7015482878269823E-002
 Born           2   6.2425619010839033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4560637038523754     
 Born           1   1.5993748363500693E-002
 Born           2   5.5822158216184344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2724057240780344     
 Born           1   1.5993748363495684E-002
 Born           2   5.5822158217581372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9145591851360702     
 Born           1   1.5993748363498324E-002
 Born           2   5.5822158221353149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4584955768045806     
 Born           1   1.7015482878273643E-002
 Born           2   6.2425619005920916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5565663572734807     
 Born           1   1.5993748363497557E-002
 Born           2   5.5822158219931428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9145591851355004     
 Born           1   1.5993748363495278E-002
 Born           2   5.5822158217367127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5564862427345107     
 Born           1   1.7015482878268984E-002
 Born           2   6.2425619009712221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4560637038524096     
 Born           1   1.5993748363501221E-002
 Born           2   5.5822158214252750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9145591851360941     
 Born           1   1.5993748363495260E-002
 Born           2   5.5822158218556998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2724057240779574     
 Born           1   1.5993748363498751E-002
 Born           2   5.5822158216890491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4584955768046080     
 Born           1   1.7015482878268984E-002
 Born           2   6.2425619010019322E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.29046405765075     
 Born           1   1.1424123629369799E-002
 Born           2   2.7505885492447082E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3118532708836206     
 Born           1   1.7015482878269823E-002
 Born           2   6.2425619010839033E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4560637038523754     
 Born           1   1.5993748363500693E-002
 Born           2   5.5822158216184344E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2724057240780344     
 Born           1   1.5993748363495684E-002
 Born           2   5.5822158217581372E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9145591851360702     
 Born           1   1.5993748363498324E-002
 Born           2   5.5822158221353149E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4584955768045806     
 Born           1   1.7015482878273643E-002
 Born           2   6.2425619005920916E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5565663572734807     
 Born           1   1.5993748363497557E-002
 Born           2   5.5822158219931428E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9145591851355004     
 Born           1   1.5993748363495278E-002
 Born           2   5.5822158217367127E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5564862427345107     
 Born           1   1.7015482878268984E-002
 Born           2   6.2425619009712221E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4560637038524096     
 Born           1   1.5993748363501221E-002
 Born           2   5.5822158214252750E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9145591851360941     
 Born           1   1.5993748363495260E-002
 Born           2   5.5822158218556998E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2724057240779574     
 Born           1   1.5993748363498751E-002
 Born           2   5.5822158216890491E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4584955768046080     
 Born           1   1.7015482878268984E-002
 Born           2   6.2425619010019322E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.784316066815187     
 Born           1   1.1637357572710111E-002
 Born           2   2.9193309475284981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6914224696365618     
 Born           1   1.7814974935003742E-002
 Born           2   6.7192199425242951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5218131315996646     
 Born           1   1.6693236094294472E-002
 Born           2   6.0034570229767974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3321047409309965     
 Born           1   1.6693236094290527E-002
 Born           2   6.0034570231761381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462700162873890     
 Born           1   1.6693236094293757E-002
 Born           2   6.0034570233026489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5244569673075741     
 Born           1   1.7814974935007662E-002
 Born           2   6.7192199426861191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6733516412361285     
 Born           1   1.6693236094290919E-002
 Born           2   6.0034570236641836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462700162867993     
 Born           1   1.6693236094289673E-002
 Born           2   6.0034570234372425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6732720571233450     
 Born           1   1.7814974935006712E-002
 Born           2   6.7192199424583810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5218131315996977     
 Born           1   1.6693236094291564E-002
 Born           2   6.0034570234269737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0462700162874281     
 Born           1   1.6693236094290496E-002
 Born           2   6.0034570234242849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3321047409309095     
 Born           1   1.6693236094293167E-002
 Born           2   6.0034570232131243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5244569673076036     
 Born           1   1.7814974935002982E-002
 Born           2   6.7192199427076811E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.06997341619910     
 Born           1   1.1637357572710111E-002
 Born           2   2.9193309475284981E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6914224696365618     
 Born           1   1.7814974935003742E-002
 Born           2   6.7192199425242951E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5218131315996646     
 Born           1   1.6693236094294472E-002
 Born           2   6.0034570229767974E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3321047409309965     
 Born           1   1.6693236094290527E-002
 Born           2   6.0034570231761381E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0462700162873890     
 Born           1   1.6693236094293757E-002
 Born           2   6.0034570233026489E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5244569673075741     
 Born           1   1.7814974935007662E-002
 Born           2   6.7192199426861191E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6733516412361285     
 Born           1   1.6693236094290919E-002
 Born           2   6.0034570236641836E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0462700162867993     
 Born           1   1.6693236094289673E-002
 Born           2   6.0034570234372425E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6732720571233450     
 Born           1   1.7814974935006712E-002
 Born           2   6.7192199424583810E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5218131315996977     
 Born           1   1.6693236094291564E-002
 Born           2   6.0034570234269737E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0462700162874281     
 Born           1   1.6693236094290496E-002
 Born           2   6.0034570234242849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3321047409309095     
 Born           1   1.6693236094293167E-002
 Born           2   6.0034570232131243E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5244569673076036     
 Born           1   1.7814974935002982E-002
 Born           2   6.7192199427076811E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.104469763947726     
 Born           1   1.1880427132610156E-002
 Born           2   3.1011164145909977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3090565237511367     
 Born           1   1.8701681343092823E-002
 Born           2   7.2321024360301388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5948949628473836     
 Born           1   1.7472009006027564E-002
 Born           2   6.4570982390769902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3983231904155060     
 Born           1   1.7472009006018946E-002
 Born           2   6.4570982391969653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1926632032662976     
 Born           1   1.7472009006029979E-002
 Born           2   6.4570982392170311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5977683063951862     
 Born           1   1.8701681343096650E-002
 Born           2   7.2321024358370221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8030792182065292     
 Born           1   1.7472009006023793E-002
 Born           2   6.4570982392090717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1926632032656515     
 Born           1   1.7472009006027179E-002
 Born           2   6.4570982391310295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8029999723474650     
 Born           1   1.8701681343095050E-002
 Born           2   7.2321024359299572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5948949628474161     
 Born           1   1.7472009006023841E-002
 Born           2   6.4570982392695418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1926632032663376     
 Born           1   1.7472009006029313E-002
 Born           2   6.4570982395213748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3983231904154134     
 Born           1   1.7472009006024171E-002
 Born           2   6.4570982392096071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5977683063952053     
 Born           1   1.8701681343092504E-002
 Born           2   7.2321024363025893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   259.94587822098612     
 Born           1   1.1880427132610156E-002
 Born           2   3.1011164145909977E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3090565237511367     
 Born           1   1.8701681343092823E-002
 Born           2   7.2321024360301388E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5948949628473836     
 Born           1   1.7472009006027564E-002
 Born           2   6.4570982390769902E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3983231904155060     
 Born           1   1.7472009006018946E-002
 Born           2   6.4570982391969653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1926632032662976     
 Born           1   1.7472009006029979E-002
 Born           2   6.4570982392170311E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5977683063951862     
 Born           1   1.8701681343096650E-002
 Born           2   7.2321024358370221E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8030792182065292     
 Born           1   1.7472009006023793E-002
 Born           2   6.4570982392090717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1926632032656515     
 Born           1   1.7472009006027179E-002
 Born           2   6.4570982391310295E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8029999723474650     
 Born           1   1.8701681343095050E-002
 Born           2   7.2321024359299572E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5948949628474161     
 Born           1   1.7472009006023841E-002
 Born           2   6.4570982392695418E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1926632032663376     
 Born           1   1.7472009006029313E-002
 Born           2   6.4570982395213748E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3983231904154134     
 Born           1   1.7472009006024171E-002
 Born           2   6.4570982392096071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5977683063952053     
 Born           1   1.8701681343092504E-002
 Born           2   7.2321024363025893E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.156934885159330     
 Born           1   1.2142388815960558E-002
 Born           2   3.2868870156056968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.113057839856491     
 Born           1   1.9634352796110761E-002
 Born           2   7.7572083330168905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6719204991621746     
 Born           1   1.8294096651469399E-002
 Born           2   6.9218894174017761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4679795222324601     
 Born           1   1.8294096651470325E-002
 Born           2   6.9218894168336962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3469501867177431     
 Born           1   1.8294096651471883E-002
 Born           2   6.9218894171289597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6750297342641021     
 Born           1   1.9634352796106955E-002
 Born           2   7.7572083331046458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9397272255234448     
 Born           1   1.8294096651464125E-002
 Born           2   6.9218894175849873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3469501867170601     
 Born           1   1.8294096651462432E-002
 Born           2   6.9218894174427807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9396480888929002     
 Born           1   1.9634352796109807E-002
 Born           2   7.7572083326693536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6719204991622001     
 Born           1   1.8294096651468167E-002
 Born           2   6.9218894163645904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3469501867177711     
 Born           1   1.8294096651456770E-002
 Born           2   6.9218894176555825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4679795222323566     
 Born           1   1.8294096651470099E-002
 Born           2   6.9218894162100713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6750297342641214     
 Born           1   1.9634352796110772E-002
 Born           2   7.7572083327605011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.32865326481789     
 Born           1   1.2142388815960558E-002
 Born           2   3.2868870156056968E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.113057839856491     
 Born           1   1.9634352796110761E-002
 Born           2   7.7572083330168905E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6719204991621746     
 Born           1   1.8294096651469399E-002
 Born           2   6.9218894174017761E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4679795222324601     
 Born           1   1.8294096651470325E-002
 Born           2   6.9218894168336962E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3469501867177431     
 Born           1   1.8294096651471883E-002
 Born           2   6.9218894171289597E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6750297342641021     
 Born           1   1.9634352796106955E-002
 Born           2   7.7572083331046458E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9397272255234448     
 Born           1   1.8294096651464125E-002
 Born           2   6.9218894175849873E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3469501867170601     
 Born           1   1.8294096651462432E-002
 Born           2   6.9218894174427807E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9396480888929002     
 Born           1   1.9634352796109807E-002
 Born           2   7.7572083326693536E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6719204991622001     
 Born           1   1.8294096651468167E-002
 Born           2   6.9218894163645904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3469501867177711     
 Born           1   1.8294096651456770E-002
 Born           2   6.9218894176555825E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4679795222323566     
 Born           1   1.8294096651470099E-002
 Born           2   6.9218894162100713E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6750297342641214     
 Born           1   1.9634352796110772E-002
 Born           2   7.7572083327605011E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.599759189175280     
 Born           1   1.2399690435500927E-002
 Born           2   3.4607069418066113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.959091954204403     
 Born           1   2.0531616123621976E-002
 Born           2   8.2508418010743034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7461560854298865     
 Born           1   1.9087534192132737E-002
 Born           2   7.3590839917237884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5349958859270489     
 Born           1   1.9087534192123785E-002
 Born           2   7.3590839926411915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4956435187267338     
 Born           1   1.9087534192137032E-002
 Born           2   7.3590839918573879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7494874604418333     
 Born           1   2.0531616123621595E-002
 Born           2   8.2508418005942499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0713565134516920     
 Born           1   1.9087534192128695E-002
 Born           2   7.3590839917592567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4956435187260140     
 Born           1   1.9087534192119865E-002
 Born           2   7.3590839924168796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0712772680066607     
 Born           1   2.0531616123620061E-002
 Born           2   8.2508418009605598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7461560854299216     
 Born           1   1.9087534192133590E-002
 Born           2   7.3590839917311596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4956435187267836     
 Born           1   1.9087534192119955E-002
 Born           2   7.3590839925169894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5349958859269346     
 Born           1   1.9087534192133711E-002
 Born           2   7.3590839921982177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7494874604418515     
 Born           1   2.0531616123624398E-002
 Born           2   8.2508418005978765E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.02868355201480     
 Born           1   1.2399690435500927E-002
 Born           2   3.4607069418066113E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.959091954204403     
 Born           1   2.0531616123621976E-002
 Born           2   8.2508418010743034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7461560854298865     
 Born           1   1.9087534192132737E-002
 Born           2   7.3590839917237884E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5349958859270489     
 Born           1   1.9087534192123785E-002
 Born           2   7.3590839926411915E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4956435187267338     
 Born           1   1.9087534192137032E-002
 Born           2   7.3590839918573879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7494874604418333     
 Born           1   2.0531616123621595E-002
 Born           2   8.2508418005942499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0713565134516920     
 Born           1   1.9087534192128695E-002
 Born           2   7.3590839917592567E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4956435187260140     
 Born           1   1.9087534192119865E-002
 Born           2   7.3590839924168796E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0712772680066607     
 Born           1   2.0531616123620061E-002
 Born           2   8.2508418009605598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7461560854299216     
 Born           1   1.9087534192133590E-002
 Born           2   7.3590839917311596E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4956435187267836     
 Born           1   1.9087534192119955E-002
 Born           2   7.3590839925169894E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5349958859269346     
 Born           1   1.9087534192133711E-002
 Born           2   7.3590839921982177E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7494874604418515     
 Born           1   2.0531616123624398E-002
 Born           2   8.2508418005978765E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.721189522465622     
 Born           1   1.2614981169913542E-002
 Born           2   3.5999345564587706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.586680789837356     
 Born           1   2.1269267977767663E-002
 Born           2   8.6489734666602718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8072861373953566     
 Born           1   1.9741681647468222E-002
 Born           2   7.7118602081579284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5900969391009705     
 Born           1   1.9741681647461245E-002
 Born           2   7.7118602084860676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6180827870351835     
 Born           1   1.9741681647477194E-002
 Born           2   7.7118602085984303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8107966603787538     
 Born           1   2.1269267977775896E-002
 Born           2   8.6489734660366726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1796980517561266     
 Born           1   1.9741681647466838E-002
 Born           2   7.7118602082486097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6180827870344210     
 Born           1   1.9741681647463920E-002
 Born           2   7.7118602087625541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1796185623960436     
 Born           1   2.1269267977767708E-002
 Born           2   8.6489734661408305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8072861373953990     
 Born           1   1.9741681647474210E-002
 Born           2   7.7118602085371390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6180827870352368     
 Born           1   1.9741681647461866E-002
 Born           2   7.7118602090213152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5900969391008570     
 Born           1   1.9741681647478304E-002
 Born           2   7.7118602075246459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8107966603787709     
 Born           1   2.1269267977775907E-002
 Born           2   8.6489734667061430E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.06821894456760     
 Born           1   1.2614981169913542E-002
 Born           2   3.5999345564587706E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.586680789837356     
 Born           1   2.1269267977767663E-002
 Born           2   8.6489734666602718E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8072861373953566     
 Born           1   1.9741681647468222E-002
 Born           2   7.7118602081579284E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5900969391009705     
 Born           1   1.9741681647461245E-002
 Born           2   7.7118602084860676E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6180827870351835     
 Born           1   1.9741681647477194E-002
 Born           2   7.7118602085984303E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8107966603787538     
 Born           1   2.1269267977775896E-002
 Born           2   8.6489734660366726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1796980517561266     
 Born           1   1.9741681647466838E-002
 Born           2   7.7118602082486097E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6180827870344210     
 Born           1   1.9741681647463920E-002
 Born           2   7.7118602087625541E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1796185623960436     
 Born           1   2.1269267977767708E-002
 Born           2   8.6489734661408305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8072861373953990     
 Born           1   1.9741681647474210E-002
 Born           2   7.7118602085371390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6180827870352368     
 Born           1   1.9741681647461866E-002
 Born           2   7.7118602090213152E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5900969391008570     
 Born           1   1.9741681647478304E-002
 Born           2   7.7118602075246459E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8107966603787709     
 Born           1   2.1269267977775907E-002
 Born           2   8.6489734667061430E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.449143268262389     
 Born           1   1.2744190298793638E-002
 Born           2   3.6797686420897953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.660336716023448     
 Born           1   2.1704039239285582E-002
 Born           2   8.8795401094349201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8433843980875777     
 Born           1   2.0128337200636632E-002
 Born           2   7.9162364460220533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6225846967017439     
 Born           1   2.0128337200621824E-002
 Born           2   7.9162364459696674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6903828292316634     
 Born           1   2.0128337200637888E-002
 Born           2   7.9162364457036828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8469984323986561     
 Born           1   2.1704039239285097E-002
 Born           2   8.8795401101543871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2436455139019293     
 Born           1   2.0128337200627826E-002
 Born           2   7.9162364454295030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6903828292308742     
 Born           1   2.0128337200626709E-002
 Born           2   7.9162364462776852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2435657890995064     
 Born           1   2.1704039239283882E-002
 Born           2   8.8795401097900139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8433843980876097     
 Born           1   2.0128337200632833E-002
 Born           2   7.9162364459289719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6903828292317051     
 Born           1   2.0128337200627750E-002
 Born           2   7.9162364460393423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6225846967016047     
 Born           1   2.0128337200636250E-002
 Born           2   7.9162364457481093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8469984323986675     
 Born           1   2.1704039239284833E-002
 Born           2   8.8795401099441752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.58485331857236     
 Born           1   1.2744190298793638E-002
 Born           2   3.6797686420897953E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.660336716023448     
 Born           1   2.1704039239285582E-002
 Born           2   8.8795401094349201E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8433843980875777     
 Born           1   2.0128337200636632E-002
 Born           2   7.9162364460220533E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6225846967017439     
 Born           1   2.0128337200621824E-002
 Born           2   7.9162364459696674E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6903828292316634     
 Born           1   2.0128337200637888E-002
 Born           2   7.9162364457036828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8469984323986561     
 Born           1   2.1704039239285097E-002
 Born           2   8.8795401101543871E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2436455139019293     
 Born           1   2.0128337200627826E-002
 Born           2   7.9162364454295030E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6903828292308742     
 Born           1   2.0128337200626709E-002
 Born           2   7.9162364462776852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2435657890995064     
 Born           1   2.1704039239283882E-002
 Born           2   8.8795401097900139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8433843980876097     
 Born           1   2.0128337200632833E-002
 Born           2   7.9162364459289719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6903828292317051     
 Born           1   2.0128337200627750E-002
 Born           2   7.9162364460393423E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6225846967016047     
 Born           1   2.0128337200636250E-002
 Born           2   7.9162364457481093E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8469984323986675     
 Born           1   2.1704039239284833E-002
 Born           2   8.8795401099441752E-005
 end RHOVAL
10.11.2023 12:12:37:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71562057
          p =  0.74072971
          d =  9.55662354
          ns   9.55662354
          -------------------
          TOT 11.00838871
   ==========================
      2   s =  0.71059738
          p =  0.69899644
          d =  9.54473134
          ns   9.54473134
          -------------------
          TOT 10.94975289
   ==========================
      3   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
      4   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
      5   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
      6   s =  0.71059738
          p =  0.69899644
          d =  9.54473134
          ns   9.54473134
          -------------------
          TOT 10.94975289
   ==========================
      7   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
      8   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
      9   s =  0.71059738
          p =  0.69899644
          d =  9.54473134
          ns   9.54473134
          -------------------
          TOT 10.94975289
   ==========================
     10   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
     11   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
     12   s =  0.71062016
          p =  0.69899966
          d =  9.54473288
          ns   9.54473288
          -------------------
          TOT 10.94977881
   ==========================
     13   s =  0.71059738
          p =  0.69899644
          d =  9.54473134
          ns   9.54473134
          -------------------
          TOT 10.94975289

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

10.11.2023 12:12:37:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:37:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008389
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =     0.008389

  Atom    2 charge in wigner seitz cell =   28.949753
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050247

  Atom    3 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom    4 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom    5 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom    6 charge in wigner seitz cell =   28.949753
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050247

  Atom    7 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom    8 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom    9 charge in wigner seitz cell =   28.949753
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050247

  Atom   10 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom   11 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom   12 charge in wigner seitz cell =   28.949779
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050221

  Atom   13 charge in wigner seitz cell =   28.949753
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.050247

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:37:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:37:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:37:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:37:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:38:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.6575D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.1330D-02
      rms-error for atom  2 :v+ + v- =  1.5875D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  5.1158D-02
      rms-error for atom  3 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.1162D-02
      rms-error for atom  4 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.1162D-02
      rms-error for atom  5 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.1162D-02
      rms-error for atom  6 :v+ + v- =  1.5875D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  5.1158D-02
      rms-error for atom  7 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  5.1162D-02
      rms-error for atom  8 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.1162D-02
      rms-error for atom  9 :v+ + v- =  1.5875D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  5.1158D-02
      rms-error for atom 10 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.1162D-02
      rms-error for atom 11 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.1162D-02
      rms-error for atom 12 :v+ + v- =  1.5878D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.1162D-02
      rms-error for atom 13 :v+ + v- =  1.5875D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.1158D-02
      ITERATION  13 average rms-error : v+ + v- =  5.3596D-02
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0719785317355340E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   6.6148453509718029E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.6522255651415759E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7007202534089083E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.7083428596678258E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.6601958045770207E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   4.7745625559221352E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.9110710841980696E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.4832003303596718E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.5804384690102742E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.7299982211901067E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   8.1064348212424682E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   5.8470301890572212E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5703967446373167E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   7.3360225421176529E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   3.5782467967046015E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   8.1849101770873124E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9009695649852258E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.8476176066484189E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.1666737604333152E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.9227195275657889E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.0423207544230800E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0680785237311467E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.1792828833183484E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   7.4932644454019306E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2854554515188532E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.4390647270231473E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.5060276114173157E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.7668563137400012E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.7965543110889089E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.4076241561609797E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.7965543110867318E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.0253645141985116E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.4568459333382123E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.0493106289512299E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.3885497731147653E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.5292501273710301E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.7205955499616774E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.0738940876203621E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.7953618077568264E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   9.6948588347161617E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.4635539031284289E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.6324684403938190E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1540024471867189E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.1626197233922609E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4151167595782915E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   9.3981264500525736E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.4363396608934490E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.4038290027454680E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.6838545908580712E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.3155407635718502E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   4.0427215938969514E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   6.0545877548658552E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.6210296675498154E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4023026143312613E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.1261618751182542E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.8870879176925426E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5102157920195288E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.2956445657959150E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.7495315051585309E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   7.9063790877151011E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.1626197230505149E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1540024471885252E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.4100789236370007E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4151167595776703E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   4.0427215938973362E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.3085940373406306E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.6838545908579818E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.0584032785730336E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.3155407635749267E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.9045129507851998E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.8385350706773905E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.2956445657923230E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   9.8121090673942659E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.8870879183817807E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5744773835882684E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5102157920194483E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   7.8099305576267638E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.5419765792839539E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.3473953996049203E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.7420805614497027E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1540024471856043E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.1626197233919817E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4151167595780335E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.9246903942754878E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.1916824180958070E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.8132123109687182E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.6838545908574429E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.3155407635718974E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   4.0427215938966321E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   7.5936552926745947E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.7600013761230636E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.4899962530815615E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.7460803084218692E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.8870879176925426E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5102157920194781E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.2956445657958757E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.9358719778608486E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.1792828833186618E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   7.8029724147929885E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2854554515198908E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   8.6423355821343431E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.4923778310160016E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.3088977933627420E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.7965543110887040E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.5952128305682465E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.7965543110874138E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.0961940151290726E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.4682735973039933E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.5674760304169799E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.3885497731147924E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.3484826188441060E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.2606312962209836E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.4682078456678539E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1832469696718193E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.3764571458997215E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4704992990573500E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.1626197230501691E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1540024471869894E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.8862023521014887E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4151167595782286E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   4.0427215938969660E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   8.8832086700759417E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.6838545908574413E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.1322488039893997E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.3155407635748622E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.4233455243709529E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   8.0713153196277010E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.2956445657922897E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.5908084023169388E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.8870879183817285E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.7378596158187615E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5102157920195754E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.0019197341756495E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   7.6004564711594345E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   8.9483323964086996E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.1626197230506684E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1540024471872876E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1318126805955806E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4151167595794419E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   4.0427215938970760E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.8709830228675171E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.6838545908575410E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.9631122387400856E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.3155407635752584E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.1661436430981164E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.0308351878352039E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.2956445657923252E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.0845540564524883E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.8870879183818600E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.8913846435480853E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5102157920198956E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.8967831136514873E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.2148637149406559E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.1792828833178280E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5902938225017598E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2854554515185236E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.5058021565451575E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.1498790143574807E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.1630967634467957E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.7965543110883842E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.4563058585197213E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.7965543110867644E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5250513280042150E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.4646625261340730E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   6.1461740557089412E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.3885497731147073E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.2178525940904698E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.3081878605777027E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.5511545448751429E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2553817568916146E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.3492355734707061E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   7.9254282448183769E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.8765360905768330E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1540024471876345E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.1626197233919096E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4151167595765145E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.5389271926257245E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.3533903334199640E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.8689354067936995E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.6838545908582777E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.3155407635714794E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   4.0427215938971411E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.1037469686838398E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.9796786794231370E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6845835475352988E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.8325720607741343E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.8870879176922851E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5102157920190843E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.2956445657958743E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.5133887111718393E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   9.7482137285130011E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.1626197230504597E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1540024471858906E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7044446502693664E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4151167595794364E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   4.0427215938967123E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.5487451543931815E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.6838545908571767E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   5.8861107410120141E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.3155407635752579E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.1998297282206839E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.0523825021481271E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.2956445657923019E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.0929749644060958E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.8870879183819291E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.9698407972651475E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5102157920199015E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.0310125294869399E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2440501808182425E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   8.3277276439151519E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.9389576202667512E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1540024471861817E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.1626197233916689E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4151167595768300E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.4409976745992602E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.5518269734309553E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.4569626287831741E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.6838545908578864E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.3155407635713304E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   4.0427215938968158E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.2360875310793997E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.9366415012534526E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.0863587845916570E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.1951391993343982E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.8870879176922817E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5102157920191561E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.2956445657958562E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.3465283498157315E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.1792828833183495E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.5734957485304991E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2854554515189693E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.8203949379593525E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.5650251205145058E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.0001091427740157E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.7965543110882139E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.7544037787997406E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.7965543110875477E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5478550882828787E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.4737930388437305E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.3683345935253565E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.3885497731147575E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.6012245871321565E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   4.1261034344561248E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.4041813256560929E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.1302606382415219E-017
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.01785774 p =  -429.60381416

       valence  contribution :  s =    -0.28988235 p =    -0.20381139
                                d =    -1.87827948
                                ns      0.00157321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.99207190
                                   band energy per atom :   -2.3704000070

     coulomb  contribution :   0   1424.77805605  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00006169
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.77811773

     ex.-cor. contribution :   0   -130.17480123  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00228741
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.17251382

     eff. pot. contribution     :  -2703.07810995
     total double counting contribution                 :  -1408.47250603

   Total contribution of atom  1 = -3309.46457793
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513277 p =  -429.53329328

       valence  contribution :  s =    -0.27577538 p =    -0.18805385
                                d =    -1.80349541
                                ns      0.00158528
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78416542
                                   band energy per atom :   -2.2657393660

     coulomb  contribution :   0   1423.77810563  1     -0.00012421
                               2      0.00000340  3     -0.00000047
                               4      0.00004867
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77803302

     ex.-cor. contribution :   0   -130.12995359  1     -0.00006001
                               2     -0.00000465  3     -0.00000042
                               4      0.00224785
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12777082

     eff. pot. contribution     :  -2702.28273603
     total double counting contribution                 :  -1408.63247383

   Total contribution of atom  2 = -3309.41663925
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom  3 = -3309.41666760
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom  4 = -3309.41666760
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom  5 = -3309.41666760
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513277 p =  -429.53329328

       valence  contribution :  s =    -0.27577538 p =    -0.18805385
                                d =    -1.80349541
                                ns      0.00158528
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78416542
                                   band energy per atom :   -2.2657393660

     coulomb  contribution :   0   1423.77810563  1     -0.00012421
                               2      0.00000340  3     -0.00000047
                               4      0.00004867
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77803302

     ex.-cor. contribution :   0   -130.12995359  1     -0.00006001
                               2     -0.00000465  3     -0.00000042
                               4      0.00224785
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12777082

     eff. pot. contribution     :  -2702.28273603
     total double counting contribution                 :  -1408.63247383

   Total contribution of atom  6 = -3309.41663925
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom  7 = -3309.41666760
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom  8 = -3309.41666760
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513277 p =  -429.53329328

       valence  contribution :  s =    -0.27577538 p =    -0.18805385
                                d =    -1.80349541
                                ns      0.00158528
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78416542
                                   band energy per atom :   -2.2657393660

     coulomb  contribution :   0   1423.77810563  1     -0.00012421
                               2      0.00000340  3     -0.00000047
                               4      0.00004867
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77803302

     ex.-cor. contribution :   0   -130.12995359  1     -0.00006001
                               2     -0.00000465  3     -0.00000042
                               4      0.00224785
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12777082

     eff. pot. contribution     :  -2702.28273603
     total double counting contribution                 :  -1408.63247383

   Total contribution of atom  9 = -3309.41663925
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom 10 = -3309.41666760
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom 11 = -3309.41666760
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513991 p =  -429.53330758

       valence  contribution :  s =    -0.27578423 p =    -0.18805617
                                d =    -1.80350996
                                ns      0.00158607
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78421178
                                   band energy per atom :   -2.2657642942

     coulomb  contribution :   0   1423.77865181  1     -0.00012447
                               2      0.00000321  3     -0.00000036
                               4      0.00004878
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77857895

     ex.-cor. contribution :   0   -130.12997469  1     -0.00006030
                               2     -0.00000457  3     -0.00000034
                               4      0.00224865
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12779124

     eff. pot. contribution     :  -2702.28324352
     total double counting contribution                 :  -1408.63245581

   Total contribution of atom 12 = -3309.41666760
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.98513277 p =  -429.53329328

       valence  contribution :  s =    -0.27577538 p =    -0.18805385
                                d =    -1.80349541
                                ns      0.00158528
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.78416542
                                   band energy per atom :   -2.2657393660

     coulomb  contribution :   0   1423.77810563  1     -0.00012421
                               2      0.00000340  3     -0.00000047
                               4      0.00004867
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77803302

     ex.-cor. contribution :   0   -130.12995359  1     -0.00006001
                               2     -0.00000465  3     -0.00000042
                               4      0.00224785
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12777082

     eff. pot. contribution     :  -2702.28273603
     total double counting contribution                 :  -1408.63247383

   Total contribution of atom 13 = -3309.41663925
                                   sum of band energies :  -29.5594718249
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46447571
                                eV  :  -585355.04716364
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:38:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           14
10.11.2023 12:12:38:  >>>>>>>>>>>>>>>>>>>>>  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   1062.5910341644651     
 Born           1   2.5051197485197092E-002
 Born           2   4.1121819269861216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2194406827845814     
 Born           1   3.1030588167365893E-002
 Born           2   7.0776429919158570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341812467216881     
 Born           1   2.9916342346298551E-002
 Born           2   6.5041081331833022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9340758667632754     
 Born           1   2.9916342346314670E-002
 Born           2   6.5041081324172226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8659417019524493     
 Born           1   2.9916342346304418E-002
 Born           2   6.5041081329131800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341484224387573     
 Born           1   3.1030588167359721E-002
 Born           2   7.0776429926634320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8682242143013079     
 Born           1   2.9916342346304452E-002
 Born           2   6.5041081312589192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8681188343427806     
 Born           1   2.9916342346306749E-002
 Born           2   6.5041081329131909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8682242892011738     
 Born           1   3.1030588167369633E-002
 Born           2   7.0776429917456766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341812467217387     
 Born           1   2.9916342346306784E-002
 Born           2   6.5041081321174773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8659417019524822     
 Born           1   2.9916342346302978E-002
 Born           2   6.5041081319360807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9340758667633682     
 Born           1   2.9916342346312186E-002
 Born           2   6.5041081316364723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341484224387875     
 Born           1   3.1030588167367049E-002
 Born           2   7.0776429934664423E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2840468034726     
 Born           1   2.5051197485197092E-002
 Born           2   4.1121819269861216E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6285009706206424     
 Born           1   3.1030588167365893E-002
 Born           2   7.0776429919158570E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9341812467216881     
 Born           1   2.9916342346298551E-002
 Born           2   6.5041081331833022E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9340758667632754     
 Born           1   2.9916342346314670E-002
 Born           2   6.5041081324172226E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8659417019524493     
 Born           1   2.9916342346304418E-002
 Born           2   6.5041081329131800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9341484224387573     
 Born           1   3.1030588167359721E-002
 Born           2   7.0776429926634320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8682242143013079     
 Born           1   2.9916342346304452E-002
 Born           2   6.5041081312589192E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8681188343427806     
 Born           1   2.9916342346306749E-002
 Born           2   6.5041081329131909E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8682242892011738     
 Born           1   3.1030588167369633E-002
 Born           2   7.0776429917456766E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9341812467217387     
 Born           1   2.9916342346306784E-002
 Born           2   6.5041081321174773E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8659417019524822     
 Born           1   2.9916342346302978E-002
 Born           2   6.5041081319360807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9340758667633682     
 Born           1   2.9916342346312186E-002
 Born           2   6.5041081316364723E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9341484224387875     
 Born           1   3.1030588167367049E-002
 Born           2   7.0776429934664423E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.225478367622983     
 Born           1   2.4862409007558935E-002
 Born           2   4.0717268545028747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1326451883387012     
 Born           1   3.0783917305086634E-002
 Born           2   7.0059937164824166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272575240110021     
 Born           1   2.9681374837140628E-002
 Born           2   6.4385074850734227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9271523217448312     
 Born           1   2.9681374837129473E-002
 Born           2   6.4385074851397745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8520999020257749     
 Born           1   2.9681374837138261E-002
 Born           2   6.4385074854558547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272248054282866     
 Born           1   3.0783917305087664E-002
 Born           2   7.0059937159954133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8543770526303804     
 Born           1   2.9681374837130559E-002
 Born           2   6.4385074862657957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8542718503601030     
 Born           1   2.9681374837136183E-002
 Born           2   6.4385074853540048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8543771271535991     
 Born           1   3.0783917305092397E-002
 Born           2   7.0059937156995264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272575240110528     
 Born           1   2.9681374837134258E-002
 Born           2   6.4385074860126549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8520999020257971     
 Born           1   2.9681374837130209E-002
 Born           2   6.4385074859164102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9271523217449249     
 Born           1   2.9681374837131215E-002
 Born           2   6.4385074865261805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272248054283163     
 Born           1   3.0783917305090575E-002
 Born           2   7.0059937169891537E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2205713397716     
 Born           1   2.4862409007558935E-002
 Born           2   4.0717268545028747E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5376904622691070     
 Born           1   3.0783917305086634E-002
 Born           2   7.0059937164824166E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9272575240110021     
 Born           1   2.9681374837140628E-002
 Born           2   6.4385074850734227E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9271523217448312     
 Born           1   2.9681374837129473E-002
 Born           2   6.4385074851397745E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8520999020257749     
 Born           1   2.9681374837138261E-002
 Born           2   6.4385074854558547E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9272248054282866     
 Born           1   3.0783917305087664E-002
 Born           2   7.0059937159954133E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8543770526303804     
 Born           1   2.9681374837130559E-002
 Born           2   6.4385074862657957E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8542718503601030     
 Born           1   2.9681374837136183E-002
 Born           2   6.4385074853540048E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8543771271535991     
 Born           1   3.0783917305092397E-002
 Born           2   7.0059937156995264E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9272575240110528     
 Born           1   2.9681374837134258E-002
 Born           2   6.4385074860126549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8520999020257971     
 Born           1   2.9681374837130209E-002
 Born           2   6.4385074859164102E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9271523217449249     
 Born           1   2.9681374837131215E-002
 Born           2   6.4385074865261805E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9272248054283163     
 Born           1   3.0783917305090575E-002
 Born           2   7.0059937169891537E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.702388612563212     
 Born           1   2.4481523187239316E-002
 Born           2   3.9927267106015690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9532568959530368     
 Born           1   3.0281795806343777E-002
 Born           2   6.8621809644032135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133907962505896     
 Born           1   2.9203863943615207E-002
 Born           2   6.3073304398831862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9132859564297910     
 Born           1   2.9203863943608667E-002
 Born           2   6.3073304387594378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8243777759229243     
 Born           1   2.9203863943607494E-002
 Born           2   6.3073304396750289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133582877059419     
 Born           1   3.0281795806343648E-002
 Born           2   6.8621809643505593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8266441701517735     
 Born           1   2.9203863943630358E-002
 Born           2   6.3073304386326376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8265393303179929     
 Born           1   2.9203863943614572E-002
 Born           2   6.3073304403815059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8266442440741750     
 Born           1   3.0281795806341126E-002
 Born           2   6.8621809638456951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133907962506398     
 Born           1   2.9203863943638220E-002
 Born           2   6.3073304376771655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8243777759229545     
 Born           1   2.9203863943636381E-002
 Born           2   6.3073304377714572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9132859564298830     
 Born           1   2.9203863943634601E-002
 Born           2   6.3073304379224622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133582877059694     
 Born           1   3.0281795806338663E-002
 Born           2   6.8621809650538270E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6030173866582     
 Born           1   2.4481523187239316E-002
 Born           2   3.9927267106015690E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3501143076197231     
 Born           1   3.0281795806343777E-002
 Born           2   6.8621809644032135E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9133907962505896     
 Born           1   2.9203863943615207E-002
 Born           2   6.3073304398831862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9132859564297910     
 Born           1   2.9203863943608667E-002
 Born           2   6.3073304387594378E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8243777759229243     
 Born           1   2.9203863943607494E-002
 Born           2   6.3073304396750289E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9133582877059419     
 Born           1   3.0281795806343648E-002
 Born           2   6.8621809643505593E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8266441701517735     
 Born           1   2.9203863943630358E-002
 Born           2   6.3073304386326376E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8265393303179929     
 Born           1   2.9203863943614572E-002
 Born           2   6.3073304403815059E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8266442440741750     
 Born           1   3.0281795806341126E-002
 Born           2   6.8621809638456951E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9133907962506398     
 Born           1   2.9203863943638220E-002
 Born           2   6.3073304376771655E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8243777759229545     
 Born           1   2.9203863943636381E-002
 Born           2   6.3073304377714572E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9132859564298830     
 Born           1   2.9203863943634601E-002
 Born           2   6.3073304379224622E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9133582877059694     
 Born           1   3.0281795806338663E-002
 Born           2   6.8621809650538270E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.499158862740938     
 Born           1   2.4340567217116329E-002
 Born           2   3.9645399916632813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8923154618980869     
 Born           1   3.0097481433618782E-002
 Born           2   6.8113333688972697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9065076977084612     
 Born           1   2.9028283648908262E-002
 Born           2   6.2608919372822251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064029730753469     
 Born           1   2.9028283648914226E-002
 Born           2   6.2608919375980952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8106171405110283     
 Born           1   2.9028283648911874E-002
 Born           2   6.2608919376499689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064753611462684     
 Born           1   3.0097481433611788E-002
 Born           2   6.8113333707251695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8128782604336964     
 Born           1   2.9028283648914143E-002
 Born           2   6.2608919379740681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8127735357841441     
 Born           1   2.9028283648912516E-002
 Born           2   6.2608919374395307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8128783341435160     
 Born           1   3.0097481433615497E-002
 Born           2   6.8113333699414391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9065076977085131     
 Born           1   2.9028283648909838E-002
 Born           2   6.2608919381532894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8106171405110576     
 Born           1   2.9028283648910299E-002
 Born           2   6.2608919382616053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064029730754410     
 Born           1   2.9028283648918303E-002
 Born           2   6.2608919382790284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064753611462977     
 Born           1   3.0097481433607323E-002
 Born           2   6.8113333697833258E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7655726965841     
 Born           1   2.4340567217116329E-002
 Born           2   3.9645399916632813E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2860915487469722     
 Born           1   3.0097481433618782E-002
 Born           2   6.8113333688972697E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9065076977084612     
 Born           1   2.9028283648908262E-002
 Born           2   6.2608919372822251E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9064029730753469     
 Born           1   2.9028283648914226E-002
 Born           2   6.2608919375980952E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8106171405110283     
 Born           1   2.9028283648911874E-002
 Born           2   6.2608919376499689E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9064753611462684     
 Born           1   3.0097481433611788E-002
 Born           2   6.8113333707251695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8128782604336964     
 Born           1   2.9028283648914143E-002
 Born           2   6.2608919379740681E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8127735357841441     
 Born           1   2.9028283648912516E-002
 Born           2   6.2608919374395307E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8128783341435160     
 Born           1   3.0097481433615497E-002
 Born           2   6.8113333699414391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9065076977085131     
 Born           1   2.9028283648909838E-002
 Born           2   6.2608919381532894E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8106171405110576     
 Born           1   2.9028283648910299E-002
 Born           2   6.2608919382616053E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9064029730754410     
 Born           1   2.9028283648918303E-002
 Born           2   6.2608919382790284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9064753611462977     
 Born           1   3.0097481433607323E-002
 Born           2   6.8113333697833258E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9065076977084274     
 Born           1   2.4339104906545356E-002
 Born           2   3.9680602290902596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9108540468968060     
 Born           1   3.0104880364528103E-002
 Born           2   6.8215646678712515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8980013382839074     
 Born           1   2.9033650332763807E-002
 Born           2   6.2697719684313649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8978965516676904     
 Born           1   2.9033650332765809E-002
 Born           2   6.2697719684187122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7936110639052698     
 Born           1   2.9033650332765386E-002
 Born           2   6.2697719689134743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8979694111173853     
 Born           1   3.0104880364535788E-002
 Born           2   6.8215646669001045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7958658890311678     
 Born           1   2.9033650332774361E-002
 Born           2   6.2697719668604061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7957611023985667     
 Born           1   2.9033650332764737E-002
 Born           2   6.2697719685104317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7958659627072757     
 Born           1   3.0104880364523152E-002
 Born           2   6.8215646676449989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8980013382839611     
 Born           1   2.9033650332775548E-002
 Born           2   6.2697719679986544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7936110639052965     
 Born           1   2.9033650332767592E-002
 Born           2   6.2697719675480315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8978965516677837     
 Born           1   2.9033650332777342E-002
 Born           2   6.2697719680724723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8979694111174150     
 Born           1   3.0104880364521046E-002
 Born           2   6.8215646677454299E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9902820707587     
 Born           1   2.4339104906545356E-002
 Born           2   3.9680602290902596E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3040210663515710     
 Born           1   3.0104880364528103E-002
 Born           2   6.8215646678712515E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8980013382839074     
 Born           1   2.9033650332763807E-002
 Born           2   6.2697719684313649E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8978965516676904     
 Born           1   2.9033650332765809E-002
 Born           2   6.2697719684187122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7936110639052698     
 Born           1   2.9033650332765386E-002
 Born           2   6.2697719689134743E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8979694111173853     
 Born           1   3.0104880364535788E-002
 Born           2   6.8215646669001045E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7958658890311678     
 Born           1   2.9033650332774361E-002
 Born           2   6.2697719668604061E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7957611023985667     
 Born           1   2.9033650332764737E-002
 Born           2   6.2697719685104317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7958659627072757     
 Born           1   3.0104880364523152E-002
 Born           2   6.8215646676449989E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8980013382839611     
 Born           1   2.9033650332775548E-002
 Born           2   6.2697719679986544E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7936110639052965     
 Born           1   2.9033650332767592E-002
 Born           2   6.2697719675480315E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8978965516677837     
 Born           1   2.9033650332777342E-002
 Born           2   6.2697719680724723E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8979694111174150     
 Born           1   3.0104880364521046E-002
 Born           2   6.8215646677454299E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4700232994483846     
 Born           1   2.4337703713367059E-002
 Born           2   3.9746156074262410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9447219225364307     
 Born           1   3.0119763373172376E-002
 Born           2   6.8403833184647837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828777238367294     
 Born           1   2.9044809935610209E-002
 Born           2   6.2861221855584122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8827728287557899     
 Born           1   2.9044809935607933E-002
 Born           2   6.2861221858816007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7633756455100169     
 Born           1   2.9044809935608304E-002
 Born           2   6.2861221852542935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828465228966986     
 Born           1   3.0119763373177722E-002
 Born           2   6.8403833180436335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7656192779594795     
 Born           1   2.9044809935593611E-002
 Born           2   6.2861221851424648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7655143828622561     
 Born           1   2.9044809935601493E-002
 Born           2   6.2861221865759942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7656193515752232     
 Born           1   3.0119763373171952E-002
 Born           2   6.8403833191167754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828777238367809     
 Born           1   2.9044809935605133E-002
 Born           2   6.2861221846503238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7633756455100489     
 Born           1   2.9044809935595339E-002
 Born           2   6.2861221843687063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8827728287558814     
 Born           1   2.9044809935589361E-002
 Born           2   6.2861221855940188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828465228967306     
 Born           1   3.0119763373170943E-002
 Born           2   6.8403833184926653E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0713072581318     
 Born           1   2.4337703713367059E-002
 Born           2   3.9746156074262410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3367945239412968     
 Born           1   3.0119763373172376E-002
 Born           2   6.8403833184647837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8828777238367294     
 Born           1   2.9044809935610209E-002
 Born           2   6.2861221855584122E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8827728287557899     
 Born           1   2.9044809935607933E-002
 Born           2   6.2861221858816007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7633756455100169     
 Born           1   2.9044809935608304E-002
 Born           2   6.2861221852542935E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8828465228966986     
 Born           1   3.0119763373177722E-002
 Born           2   6.8403833180436335E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7656192779594795     
 Born           1   2.9044809935593611E-002
 Born           2   6.2861221851424648E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7655143828622561     
 Born           1   2.9044809935601493E-002
 Born           2   6.2861221865759942E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7656193515752232     
 Born           1   3.0119763373171952E-002
 Born           2   6.8403833191167754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8828777238367809     
 Born           1   2.9044809935605133E-002
 Born           2   6.2861221846503238E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7633756455100489     
 Born           1   2.9044809935595339E-002
 Born           2   6.2861221843687063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8827728287558814     
 Born           1   2.9044809935589361E-002
 Born           2   6.2861221855940188E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8828465228967306     
 Born           1   3.0119763373170943E-002
 Born           2   6.8403833184926653E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1288242477680113     
 Born           1   2.4338464661489586E-002
 Born           2   3.9845895826897081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9948209052074040     
 Born           1   3.0144825132042159E-002
 Born           2   6.8685036370642145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8614359566788905     
 Born           1   2.9064340168864215E-002
 Born           2   6.3105916053840232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613309115843908     
 Born           1   2.9064340168858130E-002
 Born           2   6.3105916058417422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7205088581610157     
 Born           1   2.9064340168854751E-002
 Born           2   6.3105916064020877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8614057817837497     
 Born           1   3.0144825132051037E-002
 Born           2   6.8685036367765879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7227366197623901     
 Born           1   2.9064340168860149E-002
 Born           2   6.3105916061762199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7226315746517473     
 Born           1   2.9064340168856131E-002
 Born           2   6.3105916058441870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7227366932916421     
 Born           1   3.0144825132039449E-002
 Born           2   6.8685036367764063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8614359566789376     
 Born           1   2.9064340168860326E-002
 Born           2   6.3105916071239684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7205088581610477     
 Born           1   2.9064340168870082E-002
 Born           2   6.3105916065595450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613309115844827     
 Born           1   2.9064340168866342E-002
 Born           2   6.3105916053011359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8614057817837799     
 Born           1   3.0144825132043949E-002
 Born           2   6.8685036381257745E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1321371415556     
 Born           1   2.4338464661489586E-002
 Born           2   3.9845895826897081E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3853145040422703     
 Born           1   3.0144825132042159E-002
 Born           2   6.8685036370642145E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8614359566788905     
 Born           1   2.9064340168864215E-002
 Born           2   6.3105916053840232E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8613309115843908     
 Born           1   2.9064340168858130E-002
 Born           2   6.3105916058417422E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7205088581610157     
 Born           1   2.9064340168854751E-002
 Born           2   6.3105916064020877E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8614057817837497     
 Born           1   3.0144825132051037E-002
 Born           2   6.8685036367765879E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7227366197623901     
 Born           1   2.9064340168860149E-002
 Born           2   6.3105916061762199E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7226315746517473     
 Born           1   2.9064340168856131E-002
 Born           2   6.3105916058441870E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7227366932916421     
 Born           1   3.0144825132039449E-002
 Born           2   6.8685036367764063E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8614359566789376     
 Born           1   2.9064340168860326E-002
 Born           2   6.3105916071239684E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7205088581610477     
 Born           1   2.9064340168870082E-002
 Born           2   6.3105916065595450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8613309115844827     
 Born           1   2.9064340168866342E-002
 Born           2   6.3105916053011359E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8614057817837799     
 Born           1   3.0144825132043949E-002
 Born           2   6.8685036381257745E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.7921063609977743     
 Born           1   2.4344410605638606E-002
 Born           2   3.9985368996449035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0624664795218042     
 Born           1   3.0183949702157327E-002
 Born           2   6.9069621414870433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8340993908718302     
 Born           1   2.9095955180598054E-002
 Born           2   6.3441216074010102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8339941608179386     
 Born           1   2.9095955180594300E-002
 Born           2   6.3441216076420744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658570816004952     
 Born           1   2.9095955180600663E-002
 Born           2   6.3441216069392621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8340705181005950     
 Born           1   3.0183949702159540E-002
 Born           2   6.9069621412742470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6680646054255162     
 Born           1   2.9095955180595677E-002
 Born           2   6.3441216081422494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6679593753556654     
 Born           1   2.9095955180598494E-002
 Born           2   6.3441216067106079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6680646788430220     
 Born           1   3.0183949702171631E-002
 Born           2   6.9069621404501503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8340993908718768     
 Born           1   2.9095955180599261E-002
 Born           2   6.3441216077072919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658570816005236     
 Born           1   2.9095955180601648E-002
 Born           2   6.3441216077475443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8339941608180266     
 Born           1   2.9095955180596805E-002
 Born           2   6.3441216087808039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8340705181006256     
 Born           1   3.0183949702155901E-002
 Born           2   6.9069621422533981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3478330750977     
 Born           1   2.4344410605638606E-002
 Born           2   3.9985368996449035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4508948826726984     
 Born           1   3.0183949702157327E-002
 Born           2   6.9069621414870433E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8340993908718302     
 Born           1   2.9095955180598054E-002
 Born           2   6.3441216074010102E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8339941608179386     
 Born           1   2.9095955180594300E-002
 Born           2   6.3441216076420744E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6658570816004952     
 Born           1   2.9095955180600663E-002
 Born           2   6.3441216069392621E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8340705181005950     
 Born           1   3.0183949702159540E-002
 Born           2   6.9069621412742470E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6680646054255162     
 Born           1   2.9095955180595677E-002
 Born           2   6.3441216081422494E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6679593753556654     
 Born           1   2.9095955180598494E-002
 Born           2   6.3441216067106079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6680646788430220     
 Born           1   3.0183949702171631E-002
 Born           2   6.9069621404501503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8340993908718768     
 Born           1   2.9095955180599261E-002
 Born           2   6.3441216077072919E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6658570816005236     
 Born           1   2.9095955180601648E-002
 Born           2   6.3441216077475443E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8339941608180266     
 Born           1   2.9095955180596805E-002
 Born           2   6.3441216087808039E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8340705181006256     
 Born           1   3.0183949702155901E-002
 Born           2   6.9069621422533981E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.255400386259126     
 Born           1   2.4359469307595791E-002
 Born           2   4.0171872409391885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1494125980485173     
 Born           1   3.0242205147663494E-002
 Born           2   6.9571311258896467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8013983071609889     
 Born           1   2.9144497423310718E-002
 Born           2   6.3879574678943826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012928649347342     
 Born           1   2.9144497423293787E-002
 Born           2   6.3879574678591338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6004804655478937     
 Born           1   2.9144497423298721E-002
 Born           2   6.3879574682040334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8013709833253859     
 Born           1   3.0242205147663268E-002
 Born           2   6.9571311255493671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6026637749040500     
 Born           1   2.9144497423285648E-002
 Born           2   6.3879574706857614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6025583326620358     
 Born           1   2.9144497423293062E-002
 Born           2   6.3879574679586012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6026638481858155     
 Born           1   3.0242205147658525E-002
 Born           2   6.9571311257258969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8013983071610356     
 Born           1   2.9144497423300698E-002
 Born           2   6.3879574690041909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6004804655479203     
 Born           1   2.9144497423287612E-002
 Born           2   6.3879574702626284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012928649348190     
 Born           1   2.9144497423297729E-002
 Born           2   6.3879574699634781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8013709833254148     
 Born           1   3.0242205147651906E-002
 Born           2   6.9571311270515211E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9390875671077     
 Born           1   2.4359469307595791E-002
 Born           2   4.0171872409391885E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5352816444719162     
 Born           1   3.0242205147663494E-002
 Born           2   6.9571311258896467E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8013983071609889     
 Born           1   2.9144497423310718E-002
 Born           2   6.3879574678943826E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8012928649347342     
 Born           1   2.9144497423293787E-002
 Born           2   6.3879574678591338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6004804655478937     
 Born           1   2.9144497423298721E-002
 Born           2   6.3879574682040334E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8013709833253859     
 Born           1   3.0242205147663268E-002
 Born           2   6.9571311255493671E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6026637749040500     
 Born           1   2.9144497423285648E-002
 Born           2   6.3879574706857614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6025583326620358     
 Born           1   2.9144497423293062E-002
 Born           2   6.3879574679586012E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6026638481858155     
 Born           1   3.0242205147658525E-002
 Born           2   6.9571311257258969E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8013983071610356     
 Born           1   2.9144497423300698E-002
 Born           2   6.3879574690041909E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6004804655479203     
 Born           1   2.9144497423287612E-002
 Born           2   6.3879574702626284E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8012928649348190     
 Born           1   2.9144497423297729E-002
 Born           2   6.3879574699634781E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8013709833254148     
 Born           1   3.0242205147651906E-002
 Born           2   6.9571311270515211E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.449243871957851     
 Born           1   2.4388446982492262E-002
 Born           2   4.0414477395415330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2578651723673779     
 Born           1   3.0325828026140731E-002
 Born           2   7.0207311203343748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639498660140891     
 Born           1   2.9215919559160884E-002
 Born           2   6.4436588286020881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7638441927158826     
 Born           1   2.9215919559153720E-002
 Born           2   6.4436588292280387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5256128511003162     
 Born           1   2.9215919559153404E-002
 Born           2   6.4436588285393331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639243044290187     
 Born           1   3.0325828026146282E-002
 Born           2   7.0207311207150586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5277684239482836     
 Born           1   2.9215919559154927E-002
 Born           2   6.4436588285099323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5276627506345619     
 Born           1   2.9215919559152970E-002
 Born           2   6.4436588285545445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5277684970720129     
 Born           1   3.0325828026133657E-002
 Born           2   7.0207311204442425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639498660141366     
 Born           1   2.9215919559162348E-002
 Born           2   6.4436588284145171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5256128511003455     
 Born           1   2.9215919559154736E-002
 Born           2   6.4436588291379957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7638441927159692     
 Born           1   2.9215919559151707E-002
 Born           2   6.4436588285489148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7639243044290480     
 Born           1   3.0325828026149304E-002
 Born           2   7.0207311207325223E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1657047024466     
 Born           1   2.4388446982492262E-002
 Born           2   4.0414477395415330E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6406605530150147     
 Born           1   3.0325828026140731E-002
 Born           2   7.0207311203343748E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7639498660140891     
 Born           1   2.9215919559160884E-002
 Born           2   6.4436588286020881E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7638441927158826     
 Born           1   2.9215919559153720E-002
 Born           2   6.4436588292280387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5256128511003162     
 Born           1   2.9215919559153404E-002
 Born           2   6.4436588285393331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7639243044290187     
 Born           1   3.0325828026146282E-002
 Born           2   7.0207311207150586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5277684239482836     
 Born           1   2.9215919559154927E-002
 Born           2   6.4436588285099323E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5276627506345619     
 Born           1   2.9215919559152970E-002
 Born           2   6.4436588285545445E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5277684970720129     
 Born           1   3.0325828026133657E-002
 Born           2   7.0207311204442425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7639498660141366     
 Born           1   2.9215919559162348E-002
 Born           2   6.4436588284145171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5256128511003455     
 Born           1   2.9215919559154736E-002
 Born           2   6.4436588291379957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7638441927159692     
 Born           1   2.9215919559151707E-002
 Born           2   6.4436588285489148E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7639243044290480     
 Born           1   3.0325828026149304E-002
 Born           2   7.0207311207325223E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.343743841565653     
 Born           1   2.4436984440724657E-002
 Born           2   4.0724039589801128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3904717468254661     
 Born           1   3.0442190747950942E-002
 Born           2   7.0998426592858233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7224319971754398     
 Born           1   2.9317249254364033E-002
 Born           2   6.5131092178297625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7223260823394293     
 Born           1   2.9317249254360928E-002
 Born           2   6.5131092168647887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4443983612103271     
 Born           1   2.9317249254363527E-002
 Born           2   6.5131092166310374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237983513335404     
 Born           1   3.0442190747953006E-002
 Born           2   7.0998426589826913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4447343841796148     
 Born           1   2.9317249254367569E-002
 Born           2   6.5131092165306674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4446284693283475     
 Born           1   2.9317249254360269E-002
 Born           2   6.5131092181365240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4447344571249436     
 Born           1   3.0442190747955188E-002
 Born           2   7.0998426603916296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7224319971754865     
 Born           1   2.9317249254370719E-002
 Born           2   6.5131092168167003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4443983612103581     
 Born           1   2.9317249254364141E-002
 Born           2   6.5131092172024825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7223260823395141     
 Born           1   2.9317249254362743E-002
 Born           2   6.5131092164706094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237983513335697     
 Born           1   3.0442190747953981E-002
 Born           2   7.0998426590253573E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3187985515560     
 Born           1   2.4436984440724657E-002
 Born           2   4.0724039589801128E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7696381332069642     
 Born           1   3.0442190747950942E-002
 Born           2   7.0998426592858233E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7224319971754398     
 Born           1   2.9317249254364033E-002
 Born           2   6.5131092178297625E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7223260823394293     
 Born           1   2.9317249254360928E-002
 Born           2   6.5131092168647887E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4443983612103271     
 Born           1   2.9317249254363527E-002
 Born           2   6.5131092166310374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7237983513335404     
 Born           1   3.0442190747953006E-002
 Born           2   7.0998426589826913E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4447343841796148     
 Born           1   2.9317249254367569E-002
 Born           2   6.5131092165306674E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4446284693283475     
 Born           1   2.9317249254360269E-002
 Born           2   6.5131092181365240E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4447344571249436     
 Born           1   3.0442190747955188E-002
 Born           2   7.0998426603916296E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7224319971754865     
 Born           1   2.9317249254370719E-002
 Born           2   6.5131092168167003E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4443983612103581     
 Born           1   2.9317249254364141E-002
 Born           2   6.5131092172024825E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7223260823395141     
 Born           1   2.9317249254362743E-002
 Born           2   6.5131092164706094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7237983513335697     
 Born           1   3.0442190747953981E-002
 Born           2   7.0998426590253573E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.936751586995499     
 Born           1   2.4511481763308415E-002
 Born           2   4.1113167275982614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5502537681462334     
 Born           1   3.0599735049070716E-002
 Born           2   7.1969129774605655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7311151516619803     
 Born           1   2.9456520821764226E-002
 Born           2   6.5985208305546490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6774426926274297     
 Born           1   2.9456520821762037E-002
 Born           2   6.5985208309713567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4654683472760350     
 Born           1   2.9456520821765163E-002
 Born           2   6.5985208312391140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7343531999045894     
 Born           1   3.0599735049077009E-002
 Born           2   7.1969129782309372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3549699272794022     
 Born           1   2.9456520821752104E-002
 Born           2   6.5985208305017237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4654683472750865     
 Born           1   2.9456520821768240E-002
 Born           2   6.5985208305300783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3549700000278699     
 Born           1   3.0599735049068533E-002
 Born           2   7.1969129777289394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7311151516620065     
 Born           1   2.9456520821765284E-002
 Born           2   6.5985208299360032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4654683472760635     
 Born           1   2.9456520821749287E-002
 Born           2   6.5985208303543576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6774426926275097     
 Born           1   2.9456520821760302E-002
 Born           2   6.5985208301004279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7343531999046227     
 Born           1   3.0599735049063014E-002
 Born           2   7.1969129781012083E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7115183727092     
 Born           1   2.4511481763308415E-002
 Born           2   4.1113167275982614E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9251610405793294     
 Born           1   3.0599735049070716E-002
 Born           2   7.1969129774605655E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7311151516619803     
 Born           1   2.9456520821764226E-002
 Born           2   6.5985208305546490E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6774426926274297     
 Born           1   2.9456520821762037E-002
 Born           2   6.5985208309713567E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4654683472760350     
 Born           1   2.9456520821765163E-002
 Born           2   6.5985208312391140E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7343531999045894     
 Born           1   3.0599735049077009E-002
 Born           2   7.1969129782309372E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3549699272794022     
 Born           1   2.9456520821752104E-002
 Born           2   6.5985208305017237E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4654683472750865     
 Born           1   2.9456520821768240E-002
 Born           2   6.5985208305300783E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3549700000278699     
 Born           1   3.0599735049068533E-002
 Born           2   7.1969129777289394E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7311151516620065     
 Born           1   2.9456520821765284E-002
 Born           2   6.5985208299360032E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4654683472760635     
 Born           1   2.9456520821749287E-002
 Born           2   6.5985208303543576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6774426926275097     
 Born           1   2.9456520821760302E-002
 Born           2   6.5985208301004279E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7343531999046227     
 Born           1   3.0599735049063014E-002
 Born           2   7.1969129781012083E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.255624311623709     
 Born           1   2.4618966205289149E-002
 Born           2   4.1596100066614343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7404168335269006     
 Born           1   3.0807840850322402E-002
 Born           2   7.3147493260339986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7456907496632690     
 Born           1   2.9642644397353351E-002
 Born           2   6.7024268190835521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6298774296491572     
 Born           1   2.9642644397350582E-002
 Born           2   6.7024268187023262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4946680178206870     
 Born           1   2.9642644397353153E-002
 Born           2   6.7024268188438214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7489772729880060     
 Born           1   3.0807840850322798E-002
 Born           2   7.3147493263552368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2598418193868834     
 Born           1   2.9642644397360602E-002
 Born           2   6.7024268180078880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4946680178197349     
 Born           1   2.9642644397356446E-002
 Born           2   6.7024268184962357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2598418919210506     
 Born           1   3.0807840850322371E-002
 Born           2   7.3147493275596133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7456907496632970     
 Born           1   2.9642644397358770E-002
 Born           2   6.7024268189209068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4946680178207181     
 Born           1   2.9642644397356203E-002
 Born           2   6.7024268175948381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6298774296492327     
 Born           1   2.9642644397352948E-002
 Born           2   6.7024268185604990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7489772729880406     
 Born           1   3.0807840850324751E-002
 Born           2   7.3147493262416545E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6678604251854     
 Born           1   2.4618966205289149E-002
 Born           2   4.1596100066614343E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1103073161544996     
 Born           1   3.0807840850322402E-002
 Born           2   7.3147493260339986E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7456907496632690     
 Born           1   2.9642644397353351E-002
 Born           2   6.7024268190835521E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6298774296491572     
 Born           1   2.9642644397350582E-002
 Born           2   6.7024268187023262E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4946680178206870     
 Born           1   2.9642644397353153E-002
 Born           2   6.7024268188438214E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7489772729880060     
 Born           1   3.0807840850322798E-002
 Born           2   7.3147493263552368E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2598418193868834     
 Born           1   2.9642644397360602E-002
 Born           2   6.7024268180078880E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4946680178197349     
 Born           1   2.9642644397356446E-002
 Born           2   6.7024268184962357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2598418919210506     
 Born           1   3.0807840850322371E-002
 Born           2   7.3147493275596133E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7456907496632970     
 Born           1   2.9642644397358770E-002
 Born           2   6.7024268189209068E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4946680178207181     
 Born           1   2.9642644397356203E-002
 Born           2   6.7024268175948381E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6298774296492327     
 Born           1   2.9642644397352948E-002
 Born           2   6.7024268185604990E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7489772729880406     
 Born           1   3.0807840850324751E-002
 Born           2   7.3147493262416545E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.363418784485610     
 Born           1   2.4766859478509297E-002
 Born           2   4.2188412442961582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9639203669165450     
 Born           1   3.1076576804267918E-002
 Born           2   7.4564837258394329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7652053639221243     
 Born           1   2.9885161505261621E-002
 Born           2   6.8276474156284516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5802270694376714     
 Born           1   2.9885161505267131E-002
 Born           2   6.8276474162522500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5337558382936454     
 Born           1   2.9885161505263155E-002
 Born           2   6.8276474160297026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7685504798759473     
 Born           1   3.1076576804262724E-002
 Born           2   7.4564837260177841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1605435668042245     
 Born           1   2.9885161505268997E-002
 Born           2   6.8276474161464929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5337558382926790     
 Born           1   2.9885161505265070E-002
 Born           2   6.8276474162862791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1605436391054509     
 Born           1   3.1076576804252798E-002
 Born           2   7.4564837278879339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7652053639221519     
 Born           1   2.9885161505275749E-002
 Born           2   6.8276474152664311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5337558382936809     
 Born           1   2.9885161505260660E-002
 Born           2   6.8276474171412551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5802270694377460     
 Born           1   2.9885161505273129E-002
 Born           2   6.8276474165645748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7685504798759819     
 Born           1   3.1076576804268351E-002
 Born           2   7.4564837254068850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.50863934395636     
 Born           1   2.4766859478509297E-002
 Born           2   4.2188412442961582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3278286317062467     
 Born           1   3.1076576804267918E-002
 Born           2   7.4564837258394329E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7652053639221243     
 Born           1   2.9885161505261621E-002
 Born           2   6.8276474156284516E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5802270694376714     
 Born           1   2.9885161505267131E-002
 Born           2   6.8276474162522500E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5337558382936454     
 Born           1   2.9885161505263155E-002
 Born           2   6.8276474160297026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7685504798759473     
 Born           1   3.1076576804262724E-002
 Born           2   7.4564837260177841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1605435668042245     
 Born           1   2.9885161505268997E-002
 Born           2   6.8276474161464929E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5337558382926790     
 Born           1   2.9885161505265070E-002
 Born           2   6.8276474162862791E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1605436391054509     
 Born           1   3.1076576804252798E-002
 Born           2   7.4564837278879339E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7652053639221519     
 Born           1   2.9885161505275749E-002
 Born           2   6.8276474152664311E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5337558382936809     
 Born           1   2.9885161505260660E-002
 Born           2   6.8276474171412551E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5802270694377460     
 Born           1   2.9885161505273129E-002
 Born           2   6.8276474165645748E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7685504798759819     
 Born           1   3.1076576804268351E-002
 Born           2   7.4564837254068850E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.366149905797826     
 Born           1   2.4962571131997770E-002
 Born           2   4.2906395123120934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2226021338074080     
 Born           1   3.1416242095710388E-002
 Born           2   7.6254828687334213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7905508039954019     
 Born           1   3.0193801022240244E-002
 Born           2   6.9772061294173332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5289077638986157     
 Born           1   3.0193801022234002E-002
 Born           2   6.9772061293755223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5845168687744406     
 Born           1   3.0193801022237916E-002
 Born           2   6.9772061299193717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7939660711252929     
 Born           1   3.1416242095709722E-002
 Born           2   7.6254828689622367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0579074266039017     
 Born           1   3.0193801022228607E-002
 Born           2   6.9772061302185166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5845168687734565     
 Born           1   3.0193801022234797E-002
 Born           2   6.9772061295215196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0579074986475439     
 Born           1   3.1416242095711491E-002
 Born           2   7.6254828683979014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7905508039954281     
 Born           1   3.0193801022229853E-002
 Born           2   6.9772061306299578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5845168687744735     
 Born           1   3.0193801022225589E-002
 Born           2   6.9772061305421401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5289077638986868     
 Born           1   3.0193801022230224E-002
 Born           2   6.9772061299806982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7939660711253285     
 Born           1   3.1416242095707529E-002
 Born           2   7.6254828685936825E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.53295425801366     
 Born           1   2.4962571131997770E-002
 Born           2   4.2906395123120934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5792369504727226     
 Born           1   3.1416242095710388E-002
 Born           2   7.6254828687334213E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7905508039954019     
 Born           1   3.0193801022240244E-002
 Born           2   6.9772061294173332E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5289077638986157     
 Born           1   3.0193801022234002E-002
 Born           2   6.9772061293755223E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5845168687744406     
 Born           1   3.0193801022237916E-002
 Born           2   6.9772061299193717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7939660711252929     
 Born           1   3.1416242095709722E-002
 Born           2   7.6254828689622367E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0579074266039017     
 Born           1   3.0193801022228607E-002
 Born           2   6.9772061302185166E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5845168687734565     
 Born           1   3.0193801022234797E-002
 Born           2   6.9772061295215196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0579074986475439     
 Born           1   3.1416242095711491E-002
 Born           2   7.6254828683979014E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7905508039954281     
 Born           1   3.0193801022229853E-002
 Born           2   6.9772061306299578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5845168687744735     
 Born           1   3.0193801022225589E-002
 Born           2   6.9772061305421401E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5289077638986868     
 Born           1   3.0193801022230224E-002
 Born           2   6.9772061299806982E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7939660711253285     
 Born           1   3.1416242095707529E-002
 Born           2   7.6254828685936825E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.414801797029597     
 Born           1   2.5212800385618094E-002
 Born           2   4.3765873843657650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5155428827406450     
 Born           1   3.1836553049870972E-002
 Born           2   7.8251594000997769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225596884316544     
 Born           1   3.0577696552978956E-002
 Born           2   7.1541563211246465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4760233835321848     
 Born           1   3.0577696552978019E-002
 Born           2   7.1541563224314841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6486177878605615     
 Born           1   3.0577696552982807E-002
 Born           2   7.1541563208549227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8260581068289570     
 Born           1   3.1836553049857073E-002
 Born           2   7.8251593997735025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9521410886746935     
 Born           1   3.0577696552971826E-002
 Born           2   7.1541563222309203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6486177878595676     
 Born           1   3.0577696552972169E-002
 Born           2   7.1541563214079390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9521411604215322     
 Born           1   3.1836553049869591E-002
 Born           2   7.8251594001619695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225596884316824     
 Born           1   3.0577696552971358E-002
 Born           2   7.1541563227209688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6486177878605996     
 Born           1   3.0577696552972558E-002
 Born           2   7.1541563222979524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4760233835322514     
 Born           1   3.0577696552981353E-002
 Born           2   7.1541563217306965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8260581068289903     
 Born           1   3.1836553049871902E-002
 Born           2   7.8251593998807898E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.99254841510378     
 Born           1   2.5212800385618094E-002
 Born           2   4.3765873843657650E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8631221376708709     
 Born           1   3.1836553049870972E-002
 Born           2   7.8251594000997769E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8225596884316544     
 Born           1   3.0577696552978956E-002
 Born           2   7.1541563211246465E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4760233835321848     
 Born           1   3.0577696552978019E-002
 Born           2   7.1541563224314841E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6486177878605615     
 Born           1   3.0577696552982807E-002
 Born           2   7.1541563208549227E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8260581068289570     
 Born           1   3.1836553049857073E-002
 Born           2   7.8251593997735025E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9521410886746935     
 Born           1   3.0577696552971826E-002
 Born           2   7.1541563222309203E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6486177878595676     
 Born           1   3.0577696552972169E-002
 Born           2   7.1541563214079390E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9521411604215322     
 Born           1   3.1836553049869591E-002
 Born           2   7.8251594001619695E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8225596884316824     
 Born           1   3.0577696552971358E-002
 Born           2   7.1541563227209688E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6486177878605996     
 Born           1   3.0577696552972558E-002
 Born           2   7.1541563222979524E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4760233835322514     
 Born           1   3.0577696552981353E-002
 Born           2   7.1541563217306965E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8260581068289903     
 Born           1   3.1836553049871902E-002
 Born           2   7.8251593998807898E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.688342063565280     
 Born           1   2.5522367690265099E-002
 Born           2   4.4780087457188967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8363033059491505     
 Born           1   3.2345249376559533E-002
 Born           2   8.0586145937377448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618828658778943     
 Born           1   3.1044052001004130E-002
 Born           2   7.3612552155777967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4684864919209555     
 Born           1   3.1044052001007020E-002
 Born           2   7.3612552153287203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7273615732346883     
 Born           1   3.1044052001005330E-002
 Born           2   7.3612552157435035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8654787160783943     
 Born           1   3.2345249376556535E-002
 Born           2   8.0586145938482101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0068346774692492     
 Born           1   3.1044052000997160E-002
 Born           2   7.3612552164919581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7273615732336642     
 Born           1   3.1044052000996723E-002
 Born           2   7.3612552163268639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0066127770324433     
 Born           1   3.2345249376550915E-002
 Born           2   8.0586145941072368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618828658779232     
 Born           1   3.1044052000997732E-002
 Born           2   7.3612552160363994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7273615732347247     
 Born           1   3.1044052000991283E-002
 Born           2   7.3612552168633610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4684864919208316     
 Born           1   3.1044052001004682E-002
 Born           2   7.3612552161906014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8654787160784294     
 Born           1   3.2345249376560137E-002
 Born           2   8.0586145918859614E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.05554335129079     
 Born           1   2.5522367690265099E-002
 Born           2   4.4780087457188967E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1723447418642232     
 Born           1   3.2345249376559533E-002
 Born           2   8.0586145937377448E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8618828658778943     
 Born           1   3.1044052001004130E-002
 Born           2   7.3612552155777967E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4684864919209555     
 Born           1   3.1044052001007020E-002
 Born           2   7.3612552153287203E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7273615732346883     
 Born           1   3.1044052001005330E-002
 Born           2   7.3612552157435035E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8654787160783943     
 Born           1   3.2345249376556535E-002
 Born           2   8.0586145938482101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0068346774692492     
 Born           1   3.1044052000997160E-002
 Born           2   7.3612552164919581E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7273615732336642     
 Born           1   3.1044052000996723E-002
 Born           2   7.3612552163268639E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0066127770324433     
 Born           1   3.2345249376550915E-002
 Born           2   8.0586145941072368E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8618828658779232     
 Born           1   3.1044052000997732E-002
 Born           2   7.3612552160363994E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7273615732347247     
 Born           1   3.1044052000991283E-002
 Born           2   7.3612552168633610E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4684864919208316     
 Born           1   3.1044052001004682E-002
 Born           2   7.3612552161906014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8654787160784294     
 Born           1   3.2345249376560137E-002
 Born           2   8.0586145918859614E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.338258510069107     
 Born           1   2.5892328098424396E-002
 Born           2   4.5956079360671069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1689519500801060     
 Born           1   3.2945801314153797E-002
 Born           2   8.3280086717282351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9087895111080995     
 Born           1   3.1595954484973036E-002
 Born           2   7.6003919865670855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5102663284978548     
 Born           1   3.1595954484955516E-002
 Born           2   7.6003919870769166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212874129961989     
 Born           1   3.1595954484955911E-002
 Born           2   7.6003919868024956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9124979122683916     
 Born           1   3.2945801314160986E-002
 Born           2   8.3280086714604941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0898423547109122     
 Born           1   3.1595954484957826E-002
 Born           2   7.6003919875981035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212874129951544     
 Born           1   3.1595954484955821E-002
 Born           2   7.6003919871206317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0896185775882348     
 Born           1   3.2945801314154123E-002
 Born           2   8.3280086720151204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9087895111081306     
 Born           1   3.1595954484957042E-002
 Born           2   7.6003919888359872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212874129962353     
 Born           1   3.1595954484958055E-002
 Born           2   7.6003919885252332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5102663284977269     
 Born           1   3.1595954484962739E-002
 Born           2   7.6003919882380863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9124979122684254     
 Born           1   3.2945801314154866E-002
 Born           2   8.3280086721730941E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.75534607553277     
 Born           1   2.5892328098424396E-002
 Born           2   4.5956079360671069E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4900604396750179     
 Born           1   3.2945801314153797E-002
 Born           2   8.3280086717282351E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9087895111080995     
 Born           1   3.1595954484973036E-002
 Born           2   7.6003919865670855E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5102663284978548     
 Born           1   3.1595954484955516E-002
 Born           2   7.6003919870769166E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8212874129961989     
 Born           1   3.1595954484955911E-002
 Born           2   7.6003919868024956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9124979122683916     
 Born           1   3.2945801314160986E-002
 Born           2   8.3280086714604941E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0898423547109122     
 Born           1   3.1595954484957826E-002
 Born           2   7.6003919875981035E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8212874129951544     
 Born           1   3.1595954484955821E-002
 Born           2   7.6003919871206317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0896185775882348     
 Born           1   3.2945801314154123E-002
 Born           2   8.3280086720151204E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9087895111081306     
 Born           1   3.1595954484957042E-002
 Born           2   7.6003919888359872E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8212874129962353     
 Born           1   3.1595954484958055E-002
 Born           2   7.6003919885252332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5102663284977269     
 Born           1   3.1595954484962739E-002
 Born           2   7.6003919882380863E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9124979122684254     
 Born           1   3.2945801314154866E-002
 Born           2   8.3280086721730941E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.640677852078095     
 Born           1   2.6317080314487849E-002
 Born           2   4.7288918915762573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4840312107852993     
 Born           1   3.3633832912502354E-002
 Born           2   8.6335229509732988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9628574557083955     
 Born           1   3.2228973494941970E-002
 Born           2   7.8716483892108467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5583596452727342     
 Born           1   3.2228973494945135E-002
 Born           2   7.8716483892672767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9295509093887206     
 Born           1   3.2228973494936954E-002
 Born           2   7.8716483898953618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9666934661398736     
 Born           1   3.3633832912500300E-002
 Born           2   8.6335229516360540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1854658957564279     
 Born           1   3.2228973494948153E-002
 Born           2   7.8716483890516791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9295509093876468     
 Born           1   3.2228973494936045E-002
 Born           2   7.8716483903138286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1852398980030605     
 Born           1   3.3633832912494915E-002
 Born           2   8.6335229514768172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9628574557084275     
 Born           1   3.2228973494954773E-002
 Born           2   7.8716483893897848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9295509093887526     
 Born           1   3.2228973494942990E-002
 Born           2   7.8716483894528285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5583596452725996     
 Born           1   3.2228973494956167E-002
 Born           2   7.8716483885116922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9666934661399074     
 Born           1   3.3633832912507940E-002
 Born           2   8.6335229510725264E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   931.92061975045829     
 Born           1   2.6317080314487849E-002
 Born           2   4.7288918915762573E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7858035598511188     
 Born           1   3.3633832912502354E-002
 Born           2   8.6335229509732988E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9628574557083955     
 Born           1   3.2228973494941970E-002
 Born           2   7.8716483892108467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5583596452727342     
 Born           1   3.2228973494945135E-002
 Born           2   7.8716483892672767E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9295509093887206     
 Born           1   3.2228973494936954E-002
 Born           2   7.8716483898953618E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9666934661398736     
 Born           1   3.3633832912500300E-002
 Born           2   8.6335229516360540E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1854658957564279     
 Born           1   3.2228973494948153E-002
 Born           2   7.8716483890516791E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9295509093876468     
 Born           1   3.2228973494936045E-002
 Born           2   7.8716483903138286E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1852398980030605     
 Born           1   3.3633832912494915E-002
 Born           2   8.6335229514768172E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9628574557084275     
 Born           1   3.2228973494954773E-002
 Born           2   7.8716483893897848E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9295509093887526     
 Born           1   3.2228973494942990E-002
 Born           2   7.8716483894528285E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5583596452725996     
 Born           1   3.2228973494956167E-002
 Born           2   7.8716483885116922E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9666934661399074     
 Born           1   3.3633832912507940E-002
 Born           2   8.6335229510725264E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.317716897934453     
 Born           1   2.6780287108978302E-002
 Born           2   4.8753170547707086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8031619051541385     
 Born           1   3.4391962156203680E-002
 Born           2   8.9717811666149272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0225296335007794     
 Born           1   3.2926270605455943E-002
 Born           2   8.1718743521952969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6114288397621501     
 Born           1   3.2926270605459093E-002
 Born           2   8.1718743520201007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0490362804020563     
 Born           1   3.2926270605463645E-002
 Born           2   8.1718743515956112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0265066619554832     
 Born           1   3.4391962156200717E-002
 Born           2   8.9717811663122735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2909833897054988     
 Born           1   3.2926270605445764E-002
 Born           2   8.1718743528835038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0490362804009541     
 Born           1   3.2926270605457511E-002
 Born           2   8.1718743520277863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2907549597195631     
 Born           1   3.4391962156202140E-002
 Born           2   8.9717811660074013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0225296335008132     
 Born           1   3.2926270605455950E-002
 Born           2   8.1718743522950923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0490362804020936     
 Born           1   3.2926270605454618E-002
 Born           2   8.1718743517505762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6114288397620102     
 Born           1   3.2926270605451224E-002
 Born           2   8.1718743522730153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0265066619555214     
 Born           1   3.4391962156207892E-002
 Born           2   8.9717811671446101E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.08655133409752     
 Born           1   2.6780287108978302E-002
 Born           2   4.8753170547707086E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0154694666714015     
 Born           1   3.4391962156203680E-002
 Born           2   8.9717811666149272E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0225296335007794     
 Born           1   3.2926270605455943E-002
 Born           2   8.1718743521952969E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6114288397621501     
 Born           1   3.2926270605459093E-002
 Born           2   8.1718743520201007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0490362804020563     
 Born           1   3.2926270605463645E-002
 Born           2   8.1718743515956112E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0265066619554832     
 Born           1   3.4391962156200717E-002
 Born           2   8.9717811663122735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2909833897054988     
 Born           1   3.2926270605445764E-002
 Born           2   8.1718743528835038E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0490362804009541     
 Born           1   3.2926270605457511E-002
 Born           2   8.1718743520277863E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2907549597195631     
 Born           1   3.4391962156202140E-002
 Born           2   8.9717811660074013E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0225296335008132     
 Born           1   3.2926270605455950E-002
 Born           2   8.1718743522950923E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0490362804020936     
 Born           1   3.2926270605454618E-002
 Born           2   8.1718743517505762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6114288397620102     
 Born           1   3.2926270605451224E-002
 Born           2   8.1718743522730153E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0265066619555214     
 Born           1   3.4391962156207892E-002
 Born           2   8.9717811671446101E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.906422261020339     
 Born           1   2.7249895241656875E-002
 Born           2   5.0291827658284990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6911017658571783     
 Born           1   3.5183266977497150E-002
 Born           2   9.3337157073064398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0845580362654075     
 Born           1   3.3652432832445900E-002
 Born           2   8.4927695765100355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6666685237303525     
 Born           1   3.3652432832434478E-002
 Born           2   8.4927695760092493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1732433502226476     
 Born           1   3.3652432832444838E-002
 Born           2   8.4927695760893189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0886853322191290     
 Born           1   3.5183266977499156E-002
 Born           2   9.3337157071380998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4007082888426075     
 Born           1   3.3652432832449598E-002
 Born           2   8.4927695769331576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1732433502215027     
 Born           1   3.3652432832438420E-002
 Born           2   8.4927695767634365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4004774649361220     
 Born           1   3.5183266977504922E-002
 Born           2   9.3337157066677540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0845580362654399     
 Born           1   3.3652432832446358E-002
 Born           2   8.4927695771462765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1732433502226796     
 Born           1   3.3652432832446809E-002
 Born           2   8.4927695765365306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6666685237302041     
 Born           1   3.3652432832446691E-002
 Born           2   8.4927695764880627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0886853322191659     
 Born           1   3.5183266977510480E-002
 Born           2   9.3337157058238408E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.40428686181042     
 Born           1   2.7249895241656875E-002
 Born           2   5.0291827658284990E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6911017658571783     
 Born           1   3.5183266977497150E-002
 Born           2   9.3337157073064398E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0845580362654075     
 Born           1   3.3652432832445900E-002
 Born           2   8.4927695765100355E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6666685237303525     
 Born           1   3.3652432832434478E-002
 Born           2   8.4927695760092493E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1732433502226476     
 Born           1   3.3652432832444838E-002
 Born           2   8.4927695760893189E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0886853322191290     
 Born           1   3.5183266977499156E-002
 Born           2   9.3337157071380998E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4007082888426075     
 Born           1   3.3652432832449598E-002
 Born           2   8.4927695769331576E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1732433502215027     
 Born           1   3.3652432832438420E-002
 Born           2   8.4927695767634365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4004774649361220     
 Born           1   3.5183266977504922E-002
 Born           2   9.3337157066677540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0845580362654399     
 Born           1   3.3652432832446358E-002
 Born           2   8.4927695771462765E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1732433502226796     
 Born           1   3.3652432832446809E-002
 Born           2   8.4927695765365306E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6666685237302041     
 Born           1   3.3652432832446691E-002
 Born           2   8.4927695764880627E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0886853322191659     
 Born           1   3.5183266977510480E-002
 Born           2   9.3337157058238408E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.146814333287210     
 Born           1   2.7673724015181294E-002
 Born           2   5.1805188436495326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6621909420112075     
 Born           1   3.5944939956229195E-002
 Born           2   9.7022370145355224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1434750874365092     
 Born           1   3.4347533462297616E-002
 Born           2   8.8188001429542157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7193420213529347     
 Born           1   3.4347533462301488E-002
 Born           2   8.8188001425265156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2912293095493537     
 Born           1   3.4347533462307449E-002
 Born           2   8.8188001413767774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1477542442780240     
 Born           1   3.5944939956227571E-002
 Born           2   9.7022370149718975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5050595631575643     
 Born           1   3.4347533462298165E-002
 Born           2   8.8188001417649625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2912293095481804     
 Born           1   3.4347533462300003E-002
 Born           2   8.8188001417883392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5048267809966740     
 Born           1   3.5944939956222159E-002
 Born           2   9.7022370154857361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1434750874365376     
 Born           1   3.4347533462304673E-002
 Born           2   8.8188001423858200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2912293095493892     
 Born           1   3.4347533462291947E-002
 Born           2   8.8188001433172134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7193420213527761     
 Born           1   3.4347533462300496E-002
 Born           2   8.8188001430966053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1477542442780617     
 Born           1   3.5944939956220098E-002
 Born           2   9.7022370149905132E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   892.59957851305660     
 Born           1   2.7673724015181294E-002
 Born           2   5.1805188436495326E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6621909420112075     
 Born           1   3.5944939956229195E-002
 Born           2   9.7022370145355224E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1434750874365092     
 Born           1   3.4347533462297616E-002
 Born           2   8.8188001429542157E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7193420213529347     
 Born           1   3.4347533462301488E-002
 Born           2   8.8188001425265156E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2912293095493537     
 Born           1   3.4347533462307449E-002
 Born           2   8.8188001413767774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1477542442780240     
 Born           1   3.5944939956227571E-002
 Born           2   9.7022370149718975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5050595631575643     
 Born           1   3.4347533462298165E-002
 Born           2   8.8188001417649625E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2912293095481804     
 Born           1   3.4347533462300003E-002
 Born           2   8.8188001417883392E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5048267809966740     
 Born           1   3.5944939956222159E-002
 Born           2   9.7022370154857361E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1434750874365376     
 Born           1   3.4347533462304673E-002
 Born           2   8.8188001423858200E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2912293095493892     
 Born           1   3.4347533462291947E-002
 Born           2   8.8188001433172134E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7193420213527761     
 Born           1   3.4347533462300496E-002
 Born           2   8.8188001430966053E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1477542442780617     
 Born           1   3.5944939956220098E-002
 Born           2   9.7022370149905132E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.522636803206062     
 Born           1   2.7979101476267525E-002
 Born           2   5.3146363364134940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.661498857576229     
 Born           1   3.6586137057612170E-002
 Born           2   1.0050810759864648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1914420126843694     
 Born           1   3.4925239504513421E-002
 Born           2   9.1259525605874513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626421446389839     
 Born           1   3.4925239504503762E-002
 Born           2   9.1259525608915226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3873048948460589     
 Born           1   3.4925239504509570E-002
 Born           2   9.1259525604494147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1958629089639796     
 Born           1   3.6586137057595072E-002
 Born           2   1.0050810761689740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5902909218131800     
 Born           1   3.4925239504505649E-002
 Born           2   9.1259525608072150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3873048948448581     
 Born           1   3.4925239504509174E-002
 Born           2   9.1259525604631096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5900571610971994     
 Born           1   3.6586137057608603E-002
 Born           2   1.0050810760123935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1914420126844005     
 Born           1   3.4925239504507738E-002
 Born           2   9.1259525601708114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3873048948460980     
 Born           1   3.4925239504511846E-002
 Born           2   9.1259525608190518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626421446388201     
 Born           1   3.4925239504507280E-002
 Born           2   9.1259525608309916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1958629089640125     
 Born           1   3.6586137057599312E-002
 Born           2   1.0050810761182796E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.07251685233541     
 Born           1   2.7979101476267525E-002
 Born           2   5.3146363364134940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.661498857576229     
 Born           1   3.6586137057612170E-002
 Born           2   1.0050810759864648E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1914420126843694     
 Born           1   3.4925239504513421E-002
 Born           2   9.1259525605874513E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7626421446389839     
 Born           1   3.4925239504503762E-002
 Born           2   9.1259525608915226E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3873048948460589     
 Born           1   3.4925239504509570E-002
 Born           2   9.1259525604494147E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1958629089639796     
 Born           1   3.6586137057595072E-002
 Born           2   1.0050810761689740E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5902909218131800     
 Born           1   3.4925239504505649E-002
 Born           2   9.1259525608072150E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3873048948448581     
 Born           1   3.4925239504509174E-002
 Born           2   9.1259525604631096E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5900571610971994     
 Born           1   3.6586137057608603E-002
 Born           2   1.0050810760123935E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1914420126844005     
 Born           1   3.4925239504507738E-002
 Born           2   9.1259525601708114E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3873048948460980     
 Born           1   3.4925239504511846E-002
 Born           2   9.1259525608190518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7626421446388201     
 Born           1   3.4925239504507280E-002
 Born           2   9.1259525608309916E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1958629089640125     
 Born           1   3.6586137057599312E-002
 Born           2   1.0050810761182796E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.226316068679395     
 Born           1   2.8081819287990469E-002
 Born           2   5.4134579121403617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.600421006632645     
 Born           1   3.6996555911831194E-002
 Born           2   1.0344954827192050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2190339785601303     
 Born           1   3.5281158313802061E-002
 Born           2   9.3831405963246828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883632231321731     
 Born           1   3.5281158313783055E-002
 Born           2   9.3831405956520546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4426054055448745     
 Born           1   3.5281158313800721E-002
 Born           2   9.3831405956230400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2235714591150040     
 Born           1   3.6996555911825400E-002
 Born           2   1.0344954827987921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6398612602988161     
 Born           1   3.5281158313793942E-002
 Born           2   9.3831405968085974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4426054055436515     
 Born           1   3.5281158313796544E-002
 Born           2   9.3831405958608516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6396281225415708     
 Born           1   3.6996555911821334E-002
 Born           2   1.0344954827823450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2190339785601569     
 Born           1   3.5281158313791153E-002
 Born           2   9.3831405964756579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4426054055449091     
 Born           1   3.5281158313787239E-002
 Born           2   9.3831405964801194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7883632231320048     
 Born           1   3.5281158313779377E-002
 Born           2   9.3831405966526837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2235714591150395     
 Born           1   3.6996555911823305E-002
 Born           2   1.0344954827898892E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   850.24107026262993     
 Born           1   2.8081819287990469E-002
 Born           2   5.4134579121403617E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.600421006632645     
 Born           1   3.6996555911831194E-002
 Born           2   1.0344954827192050E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2190339785601303     
 Born           1   3.5281158313802061E-002
 Born           2   9.3831405963246828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7883632231321731     
 Born           1   3.5281158313783055E-002
 Born           2   9.3831405956520546E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4426054055448745     
 Born           1   3.5281158313800721E-002
 Born           2   9.3831405956230400E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2235714591150040     
 Born           1   3.6996555911825400E-002
 Born           2   1.0344954827987921E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6398612602988161     
 Born           1   3.5281158313793942E-002
 Born           2   9.3831405968085974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4426054055436515     
 Born           1   3.5281158313796544E-002
 Born           2   9.3831405958608516E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6396281225415708     
 Born           1   3.6996555911821334E-002
 Born           2   1.0344954827823450E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2190339785601569     
 Born           1   3.5281158313791153E-002
 Born           2   9.3831405964756579E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4426054055449091     
 Born           1   3.5281158313787239E-002
 Born           2   9.3831405964801194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7883632231320048     
 Born           1   3.5281158313779377E-002
 Born           2   9.3831405966526837E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2235714591150395     
 Born           1   3.6996555911823305E-002
 Born           2   1.0344954827898892E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.247307232771604     
 Born           1   2.7908052550737986E-002
 Born           2   5.4595816240065509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.369620832569421     
 Born           1   3.7071312080139911E-002
 Born           2   1.0548715316368051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2174228627626724     
 Born           1   3.5316634120007726E-002
 Born           2   9.5581059398597659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887886509840376     
 Born           1   3.5316634120002154E-002
 Born           2   9.5581059399611374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4394591577317168     
 Born           1   3.5316634120005956E-002
 Born           2   9.5581059399567383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2220363329646138     
 Born           1   3.7071312080142853E-002
 Born           2   1.0548715316518896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6382571215238828     
 Born           1   3.5316634119986957E-002
 Born           2   9.5581059402904977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4394591577304832     
 Born           1   3.5316634120000169E-002
 Born           2   9.5581059394703001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6380267447627839     
 Born           1   3.7071312080146225E-002
 Born           2   1.0548715316255191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2174228627627075     
 Born           1   3.5316634120008121E-002
 Born           2   9.5581059397578251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4394591577317604     
 Born           1   3.5316634119991530E-002
 Born           2   9.5581059400237379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887886509838666     
 Born           1   3.5316634120022707E-002
 Born           2   9.5581059398582602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2220363329646533     
 Born           1   3.7071312080146780E-002
 Born           2   1.0548715315398175E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   820.14623525913657     
 Born           1   2.7908052550737986E-002
 Born           2   5.4595816240065509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.369620832569421     
 Born           1   3.7071312080139911E-002
 Born           2   1.0548715316368051E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2174228627626724     
 Born           1   3.5316634120007726E-002
 Born           2   9.5581059398597659E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7887886509840376     
 Born           1   3.5316634120002154E-002
 Born           2   9.5581059399611374E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4394591577317168     
 Born           1   3.5316634120005956E-002
 Born           2   9.5581059399567383E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2220363329646138     
 Born           1   3.7071312080142853E-002
 Born           2   1.0548715316518896E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6382571215238828     
 Born           1   3.5316634119986957E-002
 Born           2   9.5581059402904977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4394591577304832     
 Born           1   3.5316634120000169E-002
 Born           2   9.5581059394703001E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6380267447627839     
 Born           1   3.7071312080146225E-002
 Born           2   1.0548715316255191E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2174228627627075     
 Born           1   3.5316634120008121E-002
 Born           2   9.5581059397578251E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4394591577317604     
 Born           1   3.5316634119991530E-002
 Born           2   9.5581059400237379E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7887886509838666     
 Born           1   3.5316634120022707E-002
 Born           2   9.5581059398582602E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2220363329646533     
 Born           1   3.7071312080146780E-002
 Born           2   1.0548715315398175E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   68.613037092355313     
 Born           1   2.7424506455716032E-002
 Born           2   5.4424666355652093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.872365811441046     
 Born           1   3.6748667369504447E-002
 Born           2   1.0635821076003223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1816285006850094     
 Born           1   3.4974583390772460E-002
 Born           2   9.6275048871688132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7595149840277622     
 Born           1   3.4974583390757999E-002
 Born           2   9.6275048876372536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3678948774387392     
 Born           1   3.4974583390775540E-002
 Born           2   9.6275048870766235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862664208889098     
 Born           1   3.6748667369509921E-002
 Born           2   1.0635821075880417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766944523039301     
 Born           1   3.4974583390761649E-002
 Born           2   9.6275048870896461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3678948774375055     
 Born           1   3.4974583390770662E-002
 Born           2   9.6275048872725022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5764692015014470     
 Born           1   3.6748667369506265E-002
 Born           2   1.0635821076019906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1816285006850409     
 Born           1   3.4974583390768962E-002
 Born           2   9.6275048882120434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3678948774387809     
 Born           1   3.4974583390764528E-002
 Born           2   9.6275048880743930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7595149840275859     
 Born           1   3.4974583390765548E-002
 Born           2   9.6275048882398694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862664208889435     
 Born           1   3.6748667369513918E-002
 Born           2   1.0635821076304792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   784.11144934742435     
 Born           1   2.7424506455716032E-002
 Born           2   5.4424666355652093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.872365811441046     
 Born           1   3.6748667369504447E-002
 Born           2   1.0635821076003223E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1816285006850094     
 Born           1   3.4974583390772460E-002
 Born           2   9.6275048871688132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7595149840277622     
 Born           1   3.4974583390757999E-002
 Born           2   9.6275048876372536E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3678948774387392     
 Born           1   3.4974583390775540E-002
 Born           2   9.6275048870766235E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1862664208889098     
 Born           1   3.6748667369509921E-002
 Born           2   1.0635821075880417E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5766944523039301     
 Born           1   3.4974583390761649E-002
 Born           2   9.6275048870896461E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3678948774375055     
 Born           1   3.4974583390770662E-002
 Born           2   9.6275048872725022E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5764692015014470     
 Born           1   3.6748667369506265E-002
 Born           2   1.0635821076019906E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1816285006850409     
 Born           1   3.4974583390768962E-002
 Born           2   9.6275048882120434E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3678948774387809     
 Born           1   3.4974583390764528E-002
 Born           2   9.6275048880743930E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7595149840275859     
 Born           1   3.4974583390765548E-002
 Born           2   9.6275048882398694E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1862664208889435     
 Born           1   3.6748667369513918E-002
 Born           2   1.0635821076304792E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.754125054857653     
 Born           1   2.6660677431526718E-002
 Born           2   5.3636828639850590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.064682361360260     
 Born           1   3.6042673671496106E-002
 Born           2   1.0600725285612765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1132704392635366     
 Born           1   3.4270232410908513E-002
 Born           2   9.5868222370110807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7018556377998819     
 Born           1   3.4270232410900832E-002
 Born           2   9.5868222377011822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2311499557146570     
 Born           1   3.4270232410903982E-002
 Born           2   9.5868222367577433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1178795666722436     
 Born           1   3.6042673671494163E-002
 Born           2   1.0600725286714102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4579531639964785     
 Born           1   3.4270232410902504E-002
 Born           2   9.5868222365432827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2311499557134447     
 Born           1   3.4270232410898605E-002
 Born           2   9.5868222368319936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4577351515648553     
 Born           1   3.6042673671493608E-002
 Born           2   1.0600725285597836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1132704392635726     
 Born           1   3.4270232410904419E-002
 Born           2   9.5868222366356256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2311499557146970     
 Born           1   3.4270232410899153E-002
 Born           2   9.5868222372033911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7018556377997078     
 Born           1   3.4270232410922079E-002
 Born           2   9.5868222361512041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1178795666722774     
 Born           1   3.6042673671497459E-002
 Born           2   1.0600725285474156E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   744.02770407325113     
 Born           1   2.6660677431526718E-002
 Born           2   5.3636828639850590E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.064682361360260     
 Born           1   3.6042673671496106E-002
 Born           2   1.0600725285612765E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1132704392635366     
 Born           1   3.4270232410908513E-002
 Born           2   9.5868222370110807E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7018556377998819     
 Born           1   3.4270232410900832E-002
 Born           2   9.5868222377011822E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2311499557146570     
 Born           1   3.4270232410903982E-002
 Born           2   9.5868222367577433E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1178795666722436     
 Born           1   3.6042673671494163E-002
 Born           2   1.0600725286714102E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4579531639964785     
 Born           1   3.4270232410902504E-002
 Born           2   9.5868222365432827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2311499557134447     
 Born           1   3.4270232410898605E-002
 Born           2   9.5868222368319936E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4577351515648553     
 Born           1   3.6042673671493608E-002
 Born           2   1.0600725285597836E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1132704392635726     
 Born           1   3.4270232410904419E-002
 Born           2   9.5868222366356256E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2311499557146970     
 Born           1   3.4270232410899153E-002
 Born           2   9.5868222372033911E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7018556377997078     
 Born           1   3.4270232410922079E-002
 Born           2   9.5868222361512041E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1178795666722774     
 Born           1   3.6042673671497459E-002
 Born           2   1.0600725285474156E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.737871105650669     
 Born           1   2.5706379907126969E-002
 Born           2   5.2375434796403077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.976162918465754     
 Born           1   3.5048158564582002E-002
 Born           2   1.0462446822085030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0208937590620031     
 Born           1   3.3295393571881056E-002
 Born           2   9.4537245740183891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6231469226713378     
 Born           1   3.3295393571869905E-002
 Born           2   9.4537245751284482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0463236087350776     
 Born           1   3.3295393571873000E-002
 Born           2   9.4537245748252253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0254299056045313     
 Born           1   3.5048158564587921E-002
 Born           2   1.0462446822089013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2969635104104720     
 Born           1   3.3295393571865971E-002
 Born           2   9.4537245743336114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0463236087338990     
 Born           1   3.3295393571867296E-002
 Born           2   9.4537245732799851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2967541285086330     
 Born           1   3.5048158564580087E-002
 Born           2   1.0462446822048152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0208937590620422     
 Born           1   3.3295393571874492E-002
 Born           2   9.4537245733424419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0463236087351353     
 Born           1   3.3295393571870439E-002
 Born           2   9.4537245741189299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6231469226711668     
 Born           1   3.3295393571873839E-002
 Born           2   9.4537245752717919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0254299056045668     
 Born           1   3.5048158564591189E-002
 Born           2   1.0462446821483852E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   702.95421020689309     
 Born           1   2.5706379907126969E-002
 Born           2   5.2375434796403077E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.976162918465754     
 Born           1   3.5048158564582002E-002
 Born           2   1.0462446822085030E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0208937590620031     
 Born           1   3.3295393571881056E-002
 Born           2   9.4537245740183891E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6231469226713378     
 Born           1   3.3295393571869905E-002
 Born           2   9.4537245751284482E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0463236087350776     
 Born           1   3.3295393571873000E-002
 Born           2   9.4537245748252253E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0254299056045313     
 Born           1   3.5048158564587921E-002
 Born           2   1.0462446822089013E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2969635104104720     
 Born           1   3.3295393571865971E-002
 Born           2   9.4537245743336114E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0463236087338990     
 Born           1   3.3295393571867296E-002
 Born           2   9.4537245732799851E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2967541285086330     
 Born           1   3.5048158564580087E-002
 Born           2   1.0462446822048152E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0208937590620422     
 Born           1   3.3295393571874492E-002
 Born           2   9.4537245733424419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0463236087351353     
 Born           1   3.3295393571870439E-002
 Born           2   9.4537245741189299E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6231469226711668     
 Born           1   3.3295393571873839E-002
 Born           2   9.4537245752717919E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0254299056045668     
 Born           1   3.5048158564591189E-002
 Born           2   1.0462446821483852E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   57.209005302192217     
 Born           1   2.4684406453496580E-002
 Born           2   5.0864559050538135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.697740125997615     
 Born           1   3.3912545435518179E-002
 Born           2   1.0258302328615103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9174514223595009     
 Born           1   3.2191296650830495E-002
 Born           2   9.2622870659355710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5345812832566592     
 Born           1   3.2191296650828510E-002
 Born           2   9.2622870665445999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8393386745186886     
 Born           1   3.2191296650825998E-002
 Born           2   9.2622870671929352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9218873131669945     
 Born           1   3.3912545435514529E-002
 Born           2   1.0258302329787195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1164038936909133     
 Born           1   3.2191296650818130E-002
 Born           2   9.2622870668444062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8393386745175357     
 Born           1   3.2191296650824340E-002
 Born           2   9.2622870665046999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1162035503848591     
 Born           1   3.3912545435514849E-002
 Born           2   1.0258302328810158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9174514223595307     
 Born           1   3.2191296650829392E-002
 Born           2   9.2622870663610011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8393386745187312     
 Born           1   3.2191296650818303E-002
 Born           2   9.2622870666995147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5345812832564887     
 Born           1   3.2191296650822487E-002
 Born           2   9.2622870673053181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9218873131670224     
 Born           1   3.3912545435517576E-002
 Born           2   1.0258302328452084E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   664.22357295140705     
 Born           1   2.4684406453496580E-002
 Born           2   5.0864559050538135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.697740125997615     
 Born           1   3.3912545435518179E-002
 Born           2   1.0258302328615103E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9174514223595009     
 Born           1   3.2191296650830495E-002
 Born           2   9.2622870659355710E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5345812832566592     
 Born           1   3.2191296650828510E-002
 Born           2   9.2622870665445999E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8393386745186886     
 Born           1   3.2191296650825998E-002
 Born           2   9.2622870671929352E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9218873131669945     
 Born           1   3.3912545435514529E-002
 Born           2   1.0258302329787195E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1164038936909133     
 Born           1   3.2191296650818130E-002
 Born           2   9.2622870668444062E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8393386745175357     
 Born           1   3.2191296650824340E-002
 Born           2   9.2622870665046999E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1162035503848591     
 Born           1   3.3912545435514849E-002
 Born           2   1.0258302328810158E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9174514223595307     
 Born           1   3.2191296650829392E-002
 Born           2   9.2622870663610011E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8393386745187312     
 Born           1   3.2191296650818303E-002
 Born           2   9.2622870666995147E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5345812832564887     
 Born           1   3.2191296650822487E-002
 Born           2   9.2622870673053181E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9218873131670224     
 Born           1   3.3912545435517576E-002
 Born           2   1.0258302328452084E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   49.081269902357192     
 Born           1   2.3716247246937883E-002
 Born           2   4.9341776754080131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.328585785457147     
 Born           1   3.2793026818661072E-002
 Born           2   1.0031942553733955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8165857238043359     
 Born           1   3.1107772650701047E-002
 Born           2   9.0521384834273345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4479840631066874     
 Born           1   3.1107772650690740E-002
 Born           2   9.0521384834512628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6374992100571131     
 Born           1   3.1107772650693612E-002
 Born           2   9.0521384838721108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8209135515260888     
 Born           1   3.2793026818656063E-002
 Born           2   1.0031942553870657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9401838878967146     
 Born           1   3.1107772650693762E-002
 Born           2   9.0521384831613471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6374992100559922     
 Born           1   3.1107772650688485E-002
 Born           2   9.0521384839470834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9399920103819790     
 Born           1   3.2793026818661711E-002
 Born           2   1.0031942554164187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8165857238043657     
 Born           1   3.1107772650700170E-002
 Born           2   9.0521384836424578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6374992100571539     
 Born           1   3.1107772650694018E-002
 Born           2   9.0521384833405725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4479840631065262     
 Born           1   3.1107772650693640E-002
 Born           2   9.0521384837590285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8209135515261039     
 Born           1   3.2793026818663230E-002
 Born           2   1.0031942553763059E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   630.60557710689011     
 Born           1   2.3716247246937883E-002
 Born           2   4.9341776754080131E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.328585785457147     
 Born           1   3.2793026818661072E-002
 Born           2   1.0031942553733955E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8165857238043359     
 Born           1   3.1107772650701047E-002
 Born           2   9.0521384834273345E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4479840631066874     
 Born           1   3.1107772650690740E-002
 Born           2   9.0521384834512628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6374992100571131     
 Born           1   3.1107772650693612E-002
 Born           2   9.0521384838721108E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8209135515260888     
 Born           1   3.2793026818656063E-002
 Born           2   1.0031942553870657E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9401838878967146     
 Born           1   3.1107772650693762E-002
 Born           2   9.0521384831613471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6374992100559922     
 Born           1   3.1107772650688485E-002
 Born           2   9.0521384839470834E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9399920103819790     
 Born           1   3.2793026818661711E-002
 Born           2   1.0031942554164187E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8165857238043657     
 Born           1   3.1107772650700170E-002
 Born           2   9.0521384836424578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6374992100571539     
 Born           1   3.1107772650694018E-002
 Born           2   9.0521384833405725E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4479840631065262     
 Born           1   3.1107772650693640E-002
 Born           2   9.0521384837590285E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8209135515261039     
 Born           1   3.2793026818663230E-002
 Born           2   1.0031942553763059E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   40.201415048667144     
 Born           1   2.2899069364941186E-002
 Born           2   4.8007475647649471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.964201930478080     
 Born           1   3.1823114012327069E-002
 Born           2   9.8227963073585026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297781022168599     
 Born           1   3.0171611321044990E-002
 Born           2   8.8589480268076002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3733310674750241     
 Born           1   3.0171611321033902E-002
 Born           2   8.8589480269829428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4637855204735022     
 Born           1   3.0171611321044286E-002
 Born           2   8.8589480268254367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7340074868741930     
 Born           1   3.1823114012330615E-002
 Born           2   9.8227963066630032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7884413246650590     
 Born           1   3.0171611321036670E-002
 Born           2   8.8589480267567037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4637855204724186     
 Born           1   3.0171611321039814E-002
 Born           2   8.8589480264995052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7882565495914662     
 Born           1   3.1823114012328575E-002
 Born           2   9.8227963077331188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297781022168914     
 Born           1   3.0171611321044341E-002
 Born           2   8.8589480264391924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4637855204735581     
 Born           1   3.0171611321044175E-002
 Born           2   8.8589480263655913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3733310674748687     
 Born           1   3.0171611321045826E-002
 Born           2   8.8589480269313443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7340074868742157     
 Born           1   3.1823114012329505E-002
 Born           2   9.8227963069603226E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   603.92836151385779     
 Born           1   2.2899069364941186E-002
 Born           2   4.8007475647649471E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.964201930478080     
 Born           1   3.1823114012327069E-002
 Born           2   9.8227963073585026E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7297781022168599     
 Born           1   3.0171611321044990E-002
 Born           2   8.8589480268076002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3733310674750241     
 Born           1   3.0171611321033902E-002
 Born           2   8.8589480269829428E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4637855204735022     
 Born           1   3.0171611321044286E-002
 Born           2   8.8589480268254367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7340074868741930     
 Born           1   3.1823114012330615E-002
 Born           2   9.8227963066630032E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7884413246650590     
 Born           1   3.0171611321036670E-002
 Born           2   8.8589480267567037E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4637855204724186     
 Born           1   3.0171611321039814E-002
 Born           2   8.8589480264995052E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7882565495914662     
 Born           1   3.1823114012328575E-002
 Born           2   9.8227963077331188E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7297781022168914     
 Born           1   3.0171611321044341E-002
 Born           2   8.8589480264391924E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4637855204735581     
 Born           1   3.0171611321044175E-002
 Born           2   8.8589480263655913E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3733310674748687     
 Born           1   3.0171611321045826E-002
 Born           2   8.8589480269313443E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7340074868742157     
 Born           1   3.1823114012329505E-002
 Born           2   9.8227963069603226E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   31.158764925230482     
 Born           1   2.2298929058238076E-002
 Born           2   4.7004803907402228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.673992602717497     
 Born           1   3.1098661909760673E-002
 Born           2   9.6606526982255877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6652038243422136     
 Born           1   2.9473541499795600E-002
 Born           2   8.7095901692150517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177407793446019     
 Born           1   2.9473541499791797E-002
 Born           2   8.7095901689024911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3345612257633919     
 Born           1   2.9473541499797872E-002
 Born           2   8.7095901692255901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6693574723933677     
 Born           1   3.1098661909764624E-002
 Born           2   9.6606526982095348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6755252136738310     
 Born           1   2.9473541499795405E-002
 Born           2   8.7095901689690787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3345612257623278     
 Born           1   2.9473541499796252E-002
 Born           2   8.7095901693364254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6753456374807154     
 Born           1   3.1098661909760728E-002
 Born           2   9.6606526982490607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6652038243422438     
 Born           1   2.9473541499795738E-002
 Born           2   8.7095901691505904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3345612257634416     
 Born           1   2.9473541499784695E-002
 Born           2   8.7095901690915624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3177407793444500     
 Born           1   2.9473541499795131E-002
 Born           2   8.7095901694313270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6693574723933922     
 Born           1   3.1098661909765360E-002
 Born           2   9.6606526979756493E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   585.15134718029003     
 Born           1   2.2298929058238076E-002
 Born           2   4.7004803907402228E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.673992602717497     
 Born           1   3.1098661909760673E-002
 Born           2   9.6606526982255877E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6652038243422136     
 Born           1   2.9473541499795600E-002
 Born           2   8.7095901692150517E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3177407793446019     
 Born           1   2.9473541499791797E-002
 Born           2   8.7095901689024911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3345612257633919     
 Born           1   2.9473541499797872E-002
 Born           2   8.7095901692255901E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6693574723933677     
 Born           1   3.1098661909764624E-002
 Born           2   9.6606526982095348E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6755252136738310     
 Born           1   2.9473541499795405E-002
 Born           2   8.7095901689690787E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3345612257623278     
 Born           1   2.9473541499796252E-002
 Born           2   8.7095901693364254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6753456374807154     
 Born           1   3.1098661909760728E-002
 Born           2   9.6606526982490607E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6652038243422438     
 Born           1   2.9473541499795738E-002
 Born           2   8.7095901691505904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3345612257634416     
 Born           1   2.9473541499784695E-002
 Born           2   8.7095901690915624E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3177407793444500     
 Born           1   2.9473541499795131E-002
 Born           2   8.7095901694313270E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6693574723933922     
 Born           1   3.1098661909765360E-002
 Born           2   9.6606526979756493E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   22.263785614987743     
 Born           1   2.1954535022249966E-002
 Born           2   4.6421846930792975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.500486408337203     
 Born           1   3.0678777534010496E-002
 Born           2   9.5647334679247885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6278643529310113     
 Born           1   2.9069333887965409E-002
 Born           2   8.6213656465330740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2855771861971297     
 Born           1   2.9069333887961755E-002
 Born           2   8.6213656467553219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2598376577324162     
 Born           1   2.9069333887966169E-002
 Born           2   8.6213656465926794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319733770962266     
 Born           1   3.0678777534007599E-002
 Born           2   9.5647334684567089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6102199266221069     
 Born           1   2.9069333887965138E-002
 Born           2   8.6213656466672332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2598376577313566     
 Born           1   2.9069333887962262E-002
 Born           2   8.6213656466059297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6100433286801943     
 Born           1   3.0678777534009313E-002
 Born           2   9.5647334681170230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6278643529310397     
 Born           1   2.9069333887967581E-002
 Born           2   8.6213656464174601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2598376577324668     
 Born           1   2.9069333887957027E-002
 Born           2   8.6213656470787381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2855771861969707     
 Born           1   2.9069333887952246E-002
 Born           2   8.6213656470509039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319733770962417     
 Born           1   3.0678777534005209E-002
 Born           2   9.5647334683505046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   574.65461166487330     
 Born           1   2.1954535022249966E-002
 Born           2   4.6421846930792975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.500486408337203     
 Born           1   3.0678777534010496E-002
 Born           2   9.5647334679247885E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6278643529310113     
 Born           1   2.9069333887965409E-002
 Born           2   8.6213656465330740E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2855771861971297     
 Born           1   2.9069333887961755E-002
 Born           2   8.6213656467553219E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2598376577324162     
 Born           1   2.9069333887966169E-002
 Born           2   8.6213656465926794E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6319733770962266     
 Born           1   3.0678777534007599E-002
 Born           2   9.5647334684567089E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6102199266221069     
 Born           1   2.9069333887965138E-002
 Born           2   8.6213656466672332E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2598376577313566     
 Born           1   2.9069333887962262E-002
 Born           2   8.6213656466059297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6100433286801943     
 Born           1   3.0678777534009313E-002
 Born           2   9.5647334681170230E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6278643529310397     
 Born           1   2.9069333887967581E-002
 Born           2   8.6213656464174601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2598376577324668     
 Born           1   2.9069333887957027E-002
 Born           2   8.6213656470787381E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2855771861969707     
 Born           1   2.9069333887952246E-002
 Born           2   8.6213656470509039E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6319733770962417     
 Born           1   3.0678777534005209E-002
 Born           2   9.5647334683505046E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.619562179725634     
 Born           1   2.0614426783693632E-002
 Born           2   4.4108091642405651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.788243684328849     
 Born           1   2.9019344076860458E-002
 Born           2   9.1741135244081696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4808145886649009     
 Born           1   2.7474163271569822E-002
 Born           2   8.2628417603506147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1587969260768194     
 Born           1   2.7474163271568437E-002
 Born           2   8.2628417605399150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9655574033261294     
 Born           1   2.7474163271573315E-002
 Born           2   8.2628417600032634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4847428919773060     
 Born           1   2.9019344076859341E-002
 Born           2   9.1741135248458159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3529601311786701     
 Born           1   2.7474163271565398E-002
 Born           2   8.2628417602551154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9655574033251284     
 Born           1   2.7474163271568763E-002
 Born           2   8.2628417597913886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3527950943312268     
 Born           1   2.9019344076866418E-002
 Born           2   9.1741135246377453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4808145886649213     
 Born           1   2.7474163271573968E-002
 Born           2   8.2628417600874259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9655574033261782     
 Born           1   2.7474163271555208E-002
 Born           2   8.2628417611558570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1587969260766737     
 Born           1   2.7474163271567171E-002
 Born           2   8.2628417611747032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4847428919773251     
 Born           1   2.9019344076862179E-002
 Born           2   9.1741135245621710E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   535.54376973202818     
 Born           1   2.0614426783693632E-002
 Born           2   4.4108091642405651E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.788243684328849     
 Born           1   2.9019344076860458E-002
 Born           2   9.1741135244081696E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4808145886649009     
 Born           1   2.7474163271569822E-002
 Born           2   8.2628417603506147E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1587969260768194     
 Born           1   2.7474163271568437E-002
 Born           2   8.2628417605399150E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9655574033261294     
 Born           1   2.7474163271573315E-002
 Born           2   8.2628417600032634E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4847428919773060     
 Born           1   2.9019344076859341E-002
 Born           2   9.1741135248458159E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3529601311786701     
 Born           1   2.7474163271565398E-002
 Born           2   8.2628417602551154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9655574033251284     
 Born           1   2.7474163271568763E-002
 Born           2   8.2628417597913886E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3527950943312268     
 Born           1   2.9019344076866418E-002
 Born           2   9.1741135246377453E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4808145886649213     
 Born           1   2.7474163271573968E-002
 Born           2   8.2628417600874259E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9655574033261782     
 Born           1   2.7474163271555208E-002
 Born           2   8.2628417611558570E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1587969260766737     
 Born           1   2.7474163271567171E-002
 Born           2   8.2628417611747032E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4847428919773251     
 Born           1   2.9019344076862179E-002
 Born           2   9.1741135245621710E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.68851480787296     
 Born           1   1.6190538712734039E-002
 Born           2   3.6075478593563369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2334378535495762     
 Born           1   2.3311793647277153E-002
 Born           2   7.7327158818169743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9795620418361530     
 Born           1   2.2007707466760396E-002
 Born           2   6.9460745916998093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7256391138213589     
 Born           1   2.2007707466755618E-002
 Born           2   6.9460745920184617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9623924018600536     
 Born           1   2.2007707466758876E-002
 Born           2   6.9460745916770153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9828304543008548     
 Born           1   2.3311793647270838E-002
 Born           2   7.7327158826363560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4753734098135012     
 Born           1   2.2007707466751340E-002
 Born           2   6.9460745921456047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9623924018592427     
 Born           1   2.2007707466754373E-002
 Born           2   6.9460745919386468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4752463044797128     
 Born           1   2.3311793647269530E-002
 Born           2   7.7327158823110113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9795620418361741     
 Born           1   2.2007707466757793E-002
 Born           2   6.9460745919137413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9623924018600958     
 Born           1   2.2007707466755008E-002
 Born           2   6.9460745918917957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7256391138212315     
 Born           1   2.2007707466753304E-002
 Born           2   6.9460745918849612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9828304543008741     
 Born           1   2.3311793647273756E-002
 Born           2   7.7327158827372681E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.29101189762872     
 Born           1   1.6190538712734039E-002
 Born           2   3.6075478593563369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2334378535495762     
 Born           1   2.3311793647277153E-002
 Born           2   7.7327158818169743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9795620418361530     
 Born           1   2.2007707466760396E-002
 Born           2   6.9460745916998093E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7256391138213589     
 Born           1   2.2007707466755618E-002
 Born           2   6.9460745920184617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9623924018600536     
 Born           1   2.2007707466758876E-002
 Born           2   6.9460745916770153E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9828304543008548     
 Born           1   2.3311793647270838E-002
 Born           2   7.7327158826363560E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4753734098135012     
 Born           1   2.2007707466751340E-002
 Born           2   6.9460745921456047E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9623924018592427     
 Born           1   2.2007707466754373E-002
 Born           2   6.9460745919386468E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4752463044797128     
 Born           1   2.3311793647269530E-002
 Born           2   7.7327158823110113E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9795620418361741     
 Born           1   2.2007707466757793E-002
 Born           2   6.9460745919137413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9623924018600958     
 Born           1   2.2007707466755008E-002
 Born           2   6.9460745918917957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7256391138212315     
 Born           1   2.2007707466753304E-002
 Born           2   6.9460745918849612E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9828304543008741     
 Born           1   2.3311793647273756E-002
 Born           2   7.7327158827372681E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.492525338354866     
 Born           1   1.2311124670436029E-002
 Born           2   2.8619807840672041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9937631663223687     
 Born           1   1.8075637562062874E-002
 Born           2   6.3178312172213654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5242782498868090     
 Born           1   1.7013209204634758E-002
 Born           2   5.6588095318371442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3311692606315313     
 Born           1   1.7013209204630959E-002
 Born           2   5.6588095318288711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0511792998388394     
 Born           1   1.7013209204636483E-002
 Born           2   5.6588095313231619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5269011638507706     
 Born           1   1.8075637562060064E-002
 Born           2   6.3178312171057745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6775921330689161     
 Born           1   1.7013209204631244E-002
 Born           2   5.6588095317598108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0511792998381795     
 Born           1   1.7013209204630106E-002
 Born           2   5.6588095320603726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6774979229793274     
 Born           1   1.8075637562062867E-002
 Born           2   6.3178312172801996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5242782498868210     
 Born           1   1.7013209204636358E-002
 Born           2   5.6588095316303069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0511792998388683     
 Born           1   1.7013209204635761E-002
 Born           2   5.6588095312363167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3311692606314274     
 Born           1   1.7013209204636264E-002
 Born           2   5.6588095316240233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5269011638507726     
 Born           1   1.8075637562062711E-002
 Born           2   6.3178312171179366E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.64646714806742     
 Born           1   1.2311124670436029E-002
 Born           2   2.8619807840672041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9937631663223687     
 Born           1   1.8075637562062874E-002
 Born           2   6.3178312172213654E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5242782498868090     
 Born           1   1.7013209204634758E-002
 Born           2   5.6588095318371442E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3311692606315313     
 Born           1   1.7013209204630959E-002
 Born           2   5.6588095318288711E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0511792998388394     
 Born           1   1.7013209204636483E-002
 Born           2   5.6588095313231619E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5269011638507706     
 Born           1   1.8075637562060064E-002
 Born           2   6.3178312171057745E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6775921330689161     
 Born           1   1.7013209204631244E-002
 Born           2   5.6588095317598108E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0511792998381795     
 Born           1   1.7013209204630106E-002
 Born           2   5.6588095320603726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6774979229793274     
 Born           1   1.8075637562062867E-002
 Born           2   6.3178312172801996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5242782498868210     
 Born           1   1.7013209204636358E-002
 Born           2   5.6588095316303069E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0511792998388683     
 Born           1   1.7013209204635761E-002
 Born           2   5.6588095312363167E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3311692606314274     
 Born           1   1.7013209204636264E-002
 Born           2   5.6588095316240233E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5269011638507726     
 Born           1   1.8075637562062711E-002
 Born           2   6.3178312171179366E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.386717252427971     
 Born           1   1.1678604277749466E-002
 Born           2   2.7925889317766124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1571020322067289     
 Born           1   1.7418853437702424E-002
 Born           2   6.2460043101400753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4623309338268977     
 Born           1   1.6361015844293340E-002
 Born           2   5.5883993727546512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2786855763405287     
 Born           1   1.6361015844290228E-002
 Born           2   5.5883993725838277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272546355034295     
 Born           1   1.6361015844293784E-002
 Born           2   5.5883993723260952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4649238149149828     
 Born           1   1.7418853437701887E-002
 Born           2   6.2460043102962736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5697237287549712     
 Born           1   1.6361015844291109E-002
 Born           2   5.5883993724208985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272546355028060     
 Born           1   1.6361015844291331E-002
 Born           2   5.5883993723717232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696360225286488     
 Born           1   1.7418853437696894E-002
 Born           2   6.2460043109648279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4623309338269090     
 Born           1   1.6361015844294349E-002
 Born           2   5.5883993725373832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272546355034592     
 Born           1   1.6361015844291241E-002
 Born           2   5.5883993723893977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2786855763404248     
 Born           1   1.6361015844289659E-002
 Born           2   5.5883993727740510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4649238149149986     
 Born           1   1.7418853437700877E-002
 Born           2   6.2460043103618597E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.41213250690771     
 Born           1   1.1678604277749466E-002
 Born           2   2.7925889317766124E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1571020322067289     
 Born           1   1.7418853437702424E-002
 Born           2   6.2460043101400753E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4623309338268977     
 Born           1   1.6361015844293340E-002
 Born           2   5.5883993727546512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2786855763405287     
 Born           1   1.6361015844290228E-002
 Born           2   5.5883993725838277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9272546355034295     
 Born           1   1.6361015844293784E-002
 Born           2   5.5883993723260952E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4649238149149828     
 Born           1   1.7418853437701887E-002
 Born           2   6.2460043102962736E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5697237287549712     
 Born           1   1.6361015844291109E-002
 Born           2   5.5883993724208985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9272546355028060     
 Born           1   1.6361015844291331E-002
 Born           2   5.5883993723717232E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5696360225286488     
 Born           1   1.7418853437696894E-002
 Born           2   6.2460043109648279E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4623309338269090     
 Born           1   1.6361015844294349E-002
 Born           2   5.5883993725373832E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9272546355034592     
 Born           1   1.6361015844291241E-002
 Born           2   5.5883993723893977E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2786855763404248     
 Born           1   1.6361015844289659E-002
 Born           2   5.5883993727740510E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4649238149149986     
 Born           1   1.7418853437700877E-002
 Born           2   6.2460043103618597E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.860618621040082     
 Born           1   1.1977291468529948E-002
 Born           2   2.9707587602209171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5099313639302618     
 Born           1   1.8302305621242639E-002
 Born           2   6.7268915925402208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5277419671246006     
 Born           1   1.7144018197334857E-002
 Born           2   6.0142857916221579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3381548995600143     
 Born           1   1.7144018197332508E-002
 Born           2   6.0142857918373713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0583046023455926     
 Born           1   1.7144018197338344E-002
 Born           2   6.0142857913363561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305627332932021     
 Born           1   1.8302305621236581E-002
 Born           2   6.7268915927383912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6859602140301839     
 Born           1   1.7144018197331929E-002
 Born           2   6.0142857915197990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0583046023449136     
 Born           1   1.7144018197331849E-002
 Born           2   6.0142857917086616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6858725080393935     
 Born           1   1.8302305621241698E-002
 Born           2   6.7268915925219045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5277419671246173     
 Born           1   1.7144018197338528E-002
 Born           2   6.0142857912687764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0583046023456282     
 Born           1   1.7144018197335621E-002
 Born           2   6.0142857913090267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3381548995598991     
 Born           1   1.7144018197336190E-002
 Born           2   6.0142857918170778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305627332932146     
 Born           1   1.8302305621239134E-002
 Born           2   6.7268915922896671E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.19654528620481     
 Born           1   1.1977291468529948E-002
 Born           2   2.9707587602209171E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5099313639302618     
 Born           1   1.8302305621242639E-002
 Born           2   6.7268915925402208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5277419671246006     
 Born           1   1.7144018197334857E-002
 Born           2   6.0142857916221579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3381548995600143     
 Born           1   1.7144018197332508E-002
 Born           2   6.0142857918373713E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0583046023455926     
 Born           1   1.7144018197338344E-002
 Born           2   6.0142857913363561E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5305627332932021     
 Born           1   1.8302305621236581E-002
 Born           2   6.7268915927383912E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6859602140301839     
 Born           1   1.7144018197331929E-002
 Born           2   6.0142857915197990E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0583046023449136     
 Born           1   1.7144018197331849E-002
 Born           2   6.0142857917086616E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6858725080393935     
 Born           1   1.8302305621241698E-002
 Born           2   6.7268915925219045E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5277419671246173     
 Born           1   1.7144018197338528E-002
 Born           2   6.0142857912687764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0583046023456282     
 Born           1   1.7144018197335621E-002
 Born           2   6.0142857913090267E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3381548995598991     
 Born           1   1.7144018197336190E-002
 Born           2   6.0142857918170778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5305627332932146     
 Born           1   1.8302305621239134E-002
 Born           2   6.7268915922896671E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.192688095549158     
 Born           1   1.2313477775826922E-002
 Born           2   3.1623176764201616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0969437994933298     
 Born           1   1.9278136829192247E-002
 Born           2   7.2440985886375065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6004961532427242     
 Born           1   1.8011700359238540E-002
 Born           2   6.4726792100497555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4041607006090187     
 Born           1   1.8011700359238835E-002
 Born           2   6.4726792104368875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2040598101311910     
 Born           1   1.8011700359235844E-002
 Born           2   6.4726792100608795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6035637353035119     
 Born           1   1.9278136829198472E-002
 Born           2   7.2440985884194626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8151672936297123     
 Born           1   1.8011700359232601E-002
 Born           2   6.4726792100718556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2040598101304685     
 Born           1   1.8011700359236014E-002
 Born           2   6.4726792097665728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8150793512331487     
 Born           1   1.9278136829197004E-002
 Born           2   7.2440985886307614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6004961532427384     
 Born           1   1.8011700359236365E-002
 Born           2   6.4726792101548757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2040598101312150     
 Born           1   1.8011700359234092E-002
 Born           2   6.4726792100812286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4041607006088841     
 Born           1   1.8011700359239154E-002
 Born           2   6.4726792102251117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6035637353035102     
 Born           1   1.9278136829193632E-002
 Born           2   7.2440985888010692E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.06670240885074     
 Born           1   1.2313477775826922E-002
 Born           2   3.1623176764201616E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0969437994933298     
 Born           1   1.9278136829192247E-002
 Born           2   7.2440985886375065E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6004961532427242     
 Born           1   1.8011700359238540E-002
 Born           2   6.4726792100497555E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4041607006090187     
 Born           1   1.8011700359238835E-002
 Born           2   6.4726792104368875E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2040598101311910     
 Born           1   1.8011700359235844E-002
 Born           2   6.4726792100608795E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6035637353035119     
 Born           1   1.9278136829198472E-002
 Born           2   7.2440985884194626E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8151672936297123     
 Born           1   1.8011700359232601E-002
 Born           2   6.4726792100718556E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2040598101304685     
 Born           1   1.8011700359236014E-002
 Born           2   6.4726792097665728E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8150793512331487     
 Born           1   1.9278136829197004E-002
 Born           2   7.2440985886307614E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6004961532427384     
 Born           1   1.8011700359236365E-002
 Born           2   6.4726792101548757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2040598101312150     
 Born           1   1.8011700359234092E-002
 Born           2   6.4726792100812286E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4041607006088841     
 Born           1   1.8011700359239154E-002
 Born           2   6.4726792102251117E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6035637353035102     
 Born           1   1.9278136829193632E-002
 Born           2   7.2440985888010692E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.258440252885698     
 Born           1   1.2671393292609417E-002
 Born           2   3.3577524368186947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.867590995069646     
 Born           1   2.0300716715333650E-002
 Born           2   7.7734590650963345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6772270621182341     
 Born           1   1.8923678057886490E-002
 Born           2   6.9421419237366202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4736372234489816     
 Born           1   1.8923678057882382E-002
 Born           2   6.9421419233279682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3577753914429360     
 Born           1   1.8923678057882039E-002
 Born           2   6.9421419240622332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6805483849039684     
 Born           1   2.0300716715338410E-002
 Born           2   7.7734590646867487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9513598904027760     
 Born           1   1.8923678057883146E-002
 Born           2   6.9421419239533143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3577753914421966     
 Born           1   1.8923678057878889E-002
 Born           2   6.9421419238924024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9512714652368972     
 Born           1   2.0300716715331190E-002
 Born           2   7.7734590654583781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6772270621182541     
 Born           1   1.8923678057882264E-002
 Born           2   6.9421419239101292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3577753914429977     
 Born           1   1.8923678057884859E-002
 Born           2   6.9421419238594522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4736372234488522     
 Born           1   1.8923678057885199E-002
 Born           2   6.9421419231328944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6805483849039731     
 Born           1   2.0300716715336637E-002
 Born           2   7.7734590649522942E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.42862590720910     
 Born           1   1.2671393292609417E-002
 Born           2   3.3577524368186947E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.867590995069646     
 Born           1   2.0300716715333650E-002
 Born           2   7.7734590650963345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6772270621182341     
 Born           1   1.8923678057886490E-002
 Born           2   6.9421419237366202E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4736372234489816     
 Born           1   1.8923678057882382E-002
 Born           2   6.9421419233279682E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3577753914429360     
 Born           1   1.8923678057882039E-002
 Born           2   6.9421419240622332E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6805483849039684     
 Born           1   2.0300716715338410E-002
 Born           2   7.7734590646867487E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9513598904027760     
 Born           1   1.8923678057883146E-002
 Born           2   6.9421419239533143E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3577753914421966     
 Born           1   1.8923678057878889E-002
 Born           2   6.9421419238924024E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9512714652368972     
 Born           1   2.0300716715331190E-002
 Born           2   7.7734590654583781E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6772270621182541     
 Born           1   1.8923678057882264E-002
 Born           2   6.9421419239101292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3577753914429977     
 Born           1   1.8923678057884859E-002
 Born           2   6.9421419238594522E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4736372234488522     
 Born           1   1.8923678057885199E-002
 Born           2   6.9421419231328944E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6805483849039731     
 Born           1   2.0300716715336637E-002
 Born           2   7.7734590649522942E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.714338577446242     
 Born           1   1.3018885044602350E-002
 Born           2   3.5403828943713198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.680281760155371     
 Born           1   2.1281252376075720E-002
 Born           2   8.2709877783943564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7512264023792818     
 Born           1   1.9800490940030595E-002
 Born           2   7.3836038857914813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5405217462801029     
 Born           1   1.9800490940030439E-002
 Born           2   7.3836038850364348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5060130907634641     
 Born           1   1.9800490940032025E-002
 Born           2   7.3836038854182217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7547867207161838     
 Born           1   2.1281252376078533E-002
 Born           2   8.2709877782119272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0826375055305104     
 Born           1   1.9800490940023639E-002
 Born           2   7.3836038857604542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5060130907626608     
 Born           1   1.9800490940022033E-002
 Born           2   7.3836038860477515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0825484121018820     
 Born           1   2.1281252376084268E-002
 Born           2   8.2709877782799474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7512264023793098     
 Born           1   1.9800490940027535E-002
 Born           2   7.3836038859919557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5060130907635316     
 Born           1   1.9800490940021741E-002
 Born           2   7.3836038860760681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5405217462799574     
 Born           1   1.9800490940030824E-002
 Born           2   7.3836038856621604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7547867207162187     
 Born           1   2.1281252376075876E-002
 Born           2   8.2709877789403254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.13751195686120     
 Born           1   1.3018885044602350E-002
 Born           2   3.5403828943713198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.680281760155371     
 Born           1   2.1281252376075720E-002
 Born           2   8.2709877783943564E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7512264023792818     
 Born           1   1.9800490940030595E-002
 Born           2   7.3836038857914813E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5405217462801029     
 Born           1   1.9800490940030439E-002
 Born           2   7.3836038850364348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5060130907634641     
 Born           1   1.9800490940032025E-002
 Born           2   7.3836038854182217E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7547867207161838     
 Born           1   2.1281252376078533E-002
 Born           2   8.2709877782119272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0826375055305104     
 Born           1   1.9800490940023639E-002
 Born           2   7.3836038857604542E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5060130907626608     
 Born           1   1.9800490940022033E-002
 Born           2   7.3836038860477515E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0825484121018820     
 Born           1   2.1281252376084268E-002
 Born           2   8.2709877782799474E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7512264023793098     
 Born           1   1.9800490940027535E-002
 Born           2   7.3836038859919557E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5060130907635316     
 Born           1   1.9800490940021741E-002
 Born           2   7.3836038860760681E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5405217462799574     
 Born           1   1.9800490940030824E-002
 Born           2   7.3836038856621604E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7547867207162187     
 Born           1   2.1281252376075876E-002
 Born           2   8.2709877789403254E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.846725590966500     
 Born           1   1.3306426437593557E-002
 Born           2   3.6865432141578076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.279103629995392     
 Born           1   2.2085143580489210E-002
 Born           2   8.6722287661953368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8122011959035536     
 Born           1   2.0520999792506628E-002
 Born           2   7.7397731226771941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5955481857686777     
 Born           1   2.0520999792494544E-002
 Born           2   7.7397731227046339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6281554715582516     
 Born           1   2.0520999792503603E-002
 Born           2   7.7397731231433265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8159542884550230     
 Born           1   2.2085143580494165E-002
 Born           2   8.6722287651098308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1907608283659457     
 Born           1   2.0520999792500973E-002
 Born           2   7.7397731227408950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6281554715574353     
 Born           1   2.0520999792506735E-002
 Born           2   7.7397731230066872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1906710376573764     
 Born           1   2.2085143580495143E-002
 Born           2   8.6722287653405667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8122011959035531     
 Born           1   2.0520999792508252E-002
 Born           2   7.7397731218859880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6281554715583133     
 Born           1   2.0520999792503828E-002
 Born           2   7.7397731224558190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5955481857685265     
 Born           1   2.0520999792513251E-002
 Born           2   7.7397731212042065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8159542884550177     
 Born           1   2.2085143580488329E-002
 Born           2   8.6722287662584834E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.18833864434674     
 Born           1   1.3306426437593557E-002
 Born           2   3.6865432141578076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.279103629995392     
 Born           1   2.2085143580489210E-002
 Born           2   8.6722287661953368E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8122011959035536     
 Born           1   2.0520999792506628E-002
 Born           2   7.7397731226771941E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5955481857686777     
 Born           1   2.0520999792494544E-002
 Born           2   7.7397731227046339E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6281554715582516     
 Born           1   2.0520999792503603E-002
 Born           2   7.7397731231433265E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8159542884550230     
 Born           1   2.2085143580494165E-002
 Born           2   8.6722287651098308E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1907608283659457     
 Born           1   2.0520999792500973E-002
 Born           2   7.7397731227408950E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6281554715574353     
 Born           1   2.0520999792506735E-002
 Born           2   7.7397731230066872E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1906710376573764     
 Born           1   2.2085143580495143E-002
 Born           2   8.6722287653405667E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8122011959035531     
 Born           1   2.0520999792508252E-002
 Born           2   7.7397731218859880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6281554715583133     
 Born           1   2.0520999792503828E-002
 Born           2   7.7397731224558190E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5955481857685265     
 Born           1   2.0520999792513251E-002
 Born           2   7.7397731212042065E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8159542884550177     
 Born           1   2.2085143580488329E-002
 Born           2   8.6722287662584834E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.579452678356631     
 Born           1   1.3476790761030765E-002
 Born           2   3.7703251673981759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.334102308964844     
 Born           1   2.2557768798821327E-002
 Born           2   8.9046272962512999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8482382950471290     
 Born           1   2.0945557906765007E-002
 Born           2   7.9461326932923893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6280181455073579     
 Born           1   2.0945557906753513E-002
 Born           2   7.9461326938079830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7003410887290364     
 Born           1   2.0945557906769875E-002
 Born           2   7.9461326929261390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8521027951779458     
 Born           1   2.2557768798814676E-002
 Born           2   8.9046272960010796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2546343628826899     
 Born           1   2.0945557906764257E-002
 Born           2   7.9461326931406687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7003410887281558     
 Born           1   2.0945557906754637E-002
 Born           2   7.9461326938241837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2545440725877484     
 Born           1   2.2557768798814493E-002
 Born           2   8.9046272958660124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8482382950471370     
 Born           1   2.0945557906760861E-002
 Born           2   7.9461326940306551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7003410887290804     
 Born           1   2.0945557906755445E-002
 Born           2   7.9461326938265838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6280181455071734     
 Born           1   2.0945557906756982E-002
 Born           2   7.9461326938098356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8521027951779665     
 Born           1   2.2557768798823982E-002
 Born           2   8.9046272959918788E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.71577507682889     
 Born           1   1.3476790761030765E-002
 Born           2   3.7703251673981759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.334102308964844     
 Born           1   2.2557768798821327E-002
 Born           2   8.9046272962512999E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8482382950471290     
 Born           1   2.0945557906765007E-002
 Born           2   7.9461326932923893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6280181455073579     
 Born           1   2.0945557906753513E-002
 Born           2   7.9461326938079830E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7003410887290364     
 Born           1   2.0945557906769875E-002
 Born           2   7.9461326929261390E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8521027951779458     
 Born           1   2.2557768798814676E-002
 Born           2   8.9046272960010796E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2546343628826899     
 Born           1   2.0945557906764257E-002
 Born           2   7.9461326931406687E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7003410887281558     
 Born           1   2.0945557906754637E-002
 Born           2   7.9461326938241837E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2545440725877484     
 Born           1   2.2557768798814493E-002
 Born           2   8.9046272958660124E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8482382950471370     
 Born           1   2.0945557906760861E-002
 Born           2   7.9461326940306551E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7003410887290804     
 Born           1   2.0945557906755445E-002
 Born           2   7.9461326938265838E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6280181455071734     
 Born           1   2.0945557906756982E-002
 Born           2   7.9461326938098356E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8521027951779665     
 Born           1   2.2557768798823982E-002
 Born           2   8.9046272959918788E-005
 end RHOVAL
10.11.2023 12:12:45:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71562881
          p =  0.74210895
          d =  9.55540720
          ns   9.55540720
          -------------------
          TOT 11.00863313
   ==========================
      2   s =  0.71075402
          p =  0.69994611
          d =  9.54405117
          ns   9.54405117
          -------------------
          TOT 10.95023843
   ==========================
      3   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
      4   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
      5   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
      6   s =  0.71075402
          p =  0.69994611
          d =  9.54405117
          ns   9.54405117
          -------------------
          TOT 10.95023843
   ==========================
      7   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
      8   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
      9   s =  0.71075402
          p =  0.69994611
          d =  9.54405117
          ns   9.54405117
          -------------------
          TOT 10.95023843
   ==========================
     10   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
     11   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
     12   s =  0.71077706
          p =  0.69994914
          d =  9.54405277
          ns   9.54405277
          -------------------
          TOT 10.95026447
   ==========================
     13   s =  0.71075402
          p =  0.69994611
          d =  9.54405117
          ns   9.54405117
          -------------------
          TOT 10.95023843

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

10.11.2023 12:12:45:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:45:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008633
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =     0.008633

  Atom    2 charge in wigner seitz cell =   28.950238
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049762

  Atom    3 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom    4 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom    5 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom    6 charge in wigner seitz cell =   28.950238
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049762

  Atom    7 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom    8 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom    9 charge in wigner seitz cell =   28.950238
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049762

  Atom   10 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom   11 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom   12 charge in wigner seitz cell =   28.950264
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049736

  Atom   13 charge in wigner seitz cell =   28.950238
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.049762

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:45:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:45:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:45:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:45:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:46:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.4837D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8485D-02
      rms-error for atom  2 :v+ + v- =  1.4271D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.8393D-02
      rms-error for atom  3 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.8397D-02
      rms-error for atom  4 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.8397D-02
      rms-error for atom  5 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.8397D-02
      rms-error for atom  6 :v+ + v- =  1.4271D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.8393D-02
      rms-error for atom  7 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.8397D-02
      rms-error for atom  8 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.8397D-02
      rms-error for atom  9 :v+ + v- =  1.4271D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.8393D-02
      rms-error for atom 10 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.8397D-02
      rms-error for atom 11 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.8397D-02
      rms-error for atom 12 :v+ + v- =  1.4274D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.8397D-02
      rms-error for atom 13 :v+ + v- =  1.4271D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.8393D-02
      ITERATION  14 average rms-error : v+ + v- =  5.0476D-02
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.6629334353224496E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.4404454447993687E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.2899157429999309E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.4116558294642885E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1477167483562960E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.7501641248547292E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.7026193892722273E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.9032816202275945E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.3909867482462874E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.6034104426690254E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.4991307218354663E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.8436989754585604E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.0015836424587087E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5670392536698118E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.7102759749507799E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   6.4058268957000555E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1372919828854765E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.6087004800368161E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.5510324389635979E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.1668555188372983E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.9780058460225518E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.7746842349128198E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.7041266085973878E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.3283069125331029E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.2370230947969664E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3247747317715988E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.3650284363032778E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.8272773916908916E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.1270071465808813E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.7532376234069984E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.8444933968398536E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.7532376234054594E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.3091525128184968E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.6420157943499927E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.1309771589192453E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4171711936208236E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.6684758467944903E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.2675617828596930E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.9337651441863136E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3501900912391176E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.3577398331910962E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.2745123818451659E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.2344376832541228E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1740930670494513E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.3114099269034925E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4487474670462087E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.6757235840450383E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.7852411573431537E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.8736155988659514E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.5826666025338201E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2884607065430444E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.9723425791823169E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.0758026697345298E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.2664438406922654E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1829528864512662E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2384038099707197E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   4.9887703991288542E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5155635376029852E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3223474041612772E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.8429512145940830E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.4261610824371030E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.3114099265515833E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1740930670511665E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.3585254891149754E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4487474670462802E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.9723425791825712E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1642201436112236E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.5826666025338125E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.4854280750401582E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2884607065461431E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.9186271323957759E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.6530710039401175E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3223474041575611E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.4124265231141889E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   4.9887703998433061E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   6.3368760365662012E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5155635376030757E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4074288963266760E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.6509870786176060E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.4837414858422288E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.3443565870566243E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1740930670482917E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.3114099269032811E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4487474670469340E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   8.1065400466686864E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.9404477305783269E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.3695270608188591E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.5826666025333642E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2884607065429458E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.9723425791821630E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.3463213323226544E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.3135119284856712E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.6684534335766786E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.3211768778537124E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   4.9887703991288521E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5155635376031546E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3223474041612623E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.2422802888824647E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.3283069125332508E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.8124237177583900E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3247747317729541E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.3990876472112128E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.7917756576366602E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.1789582716611461E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.7532376234068683E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.7916763219471140E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.7532376234059847E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   9.7970743805507443E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.6599604964810941E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.6257027350009082E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4171711936208318E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.7826088229322608E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.0567681922575278E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.8811312286317130E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.3060401415018361E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.0978729002839476E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4983535873038725E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.3114099265512992E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1740930670490805E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.5713632888112433E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4487474670463398E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.9723425791821673E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.1977492022238404E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.5826666025332390E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.6141979823961853E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2884607065462168E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.9504880886288281E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.7325357084927999E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3223474041575340E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.6246160513607522E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   4.9887703998432872E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   6.8132266270286378E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5155635376030982E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.6588712463833571E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2809260640086545E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0475205311780349E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.3114099265518218E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1740930670499901E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2646942577925082E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4487474670475672E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.9723425791823706E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.0556773971894408E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.5826666025334060E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   7.5053573911330564E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2884607065466093E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.9487381974997768E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.4874833894152134E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3223474041575603E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.1812509457327975E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   4.9887703998433278E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.0881549237374171E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5155635376034156E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.3974335624610306E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.2942983340781032E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.3283069125327895E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1334158438021597E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3247747317716791E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.1613905143977789E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.0249884441989694E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.7429846728731530E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.7532376234070510E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.5311661609781473E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.7532376234053477E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.4757302333207595E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.6430898804247231E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.3535100797154719E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4171711936207971E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.6526237890226015E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.7465768918660535E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.9866218983721747E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1493880321383124E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.2089042849123829E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.8460915792963000E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.4753332207787506E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1740930670505420E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.3114099269031488E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4487474670459680E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.1923002110218231E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   8.1535488918825467E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.2614752681204867E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.5826666025339144E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2884607065425284E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.9723425791824888E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.8446023390859810E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2048752680603833E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1644952411720729E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.7789417164472019E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   4.9887703991286793E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5155635376028849E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3223474041612471E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.4306397496050170E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1133730393176883E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.3114099265515122E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1740930670484424E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2672084306342059E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4487474670478881E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.9723425791819906E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.3057240576280463E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.5826666025329777E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.3750480616474029E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2884607065466115E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.8993334991448996E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.5234469849677290E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3223474041575305E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.2631668394999892E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   4.9887703998434139E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.0108242480689357E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5155635376034874E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.4930199749805094E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2426442040734796E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.8590542820352993E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.4613850880873966E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1740930670486685E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.3114099269030377E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4487474670459604E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.0358138801729677E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.2986787171122135E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.9271346424532952E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.5826666025335583E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2884607065425338E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.9723425791822568E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.0618918596731734E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.9786126562361727E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.2678360410832364E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.9043771427702070E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   4.9887703991286936E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5155635376028890E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3223474041612328E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.2851404687090487E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.3283069125335094E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1259198723426982E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3247747317719696E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.3333328872991382E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.7337988353440720E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.5304875519795370E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.7532376234068510E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.4444619492187197E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.7532376234061235E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5207356627133014E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.6655126861649020E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.9420039657865028E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4171711936208518E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.7679719108893717E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.4228923756745206E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.1852162052264124E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   5.5460306547827905E-018
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.91754610 p =  -429.53703720

       valence  contribution :  s =    -0.29035859 p =    -0.20448111
                                d =    -1.87612768
                                ns      0.00154281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.82400787
                                   band energy per atom :   -2.3694245730

     coulomb  contribution :   0   1424.59173808  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00005213
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.59179022

     ex.-cor. contribution :   0   -130.16430543  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00225265
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.16205278

     eff. pot. contribution     :  -2703.07079235
     total double counting contribution                 :  -1408.64105492

   Total contribution of atom  1 = -3309.46506279
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507191 p =  -429.46735211

       valence  contribution :  s =    -0.27614085 p =    -0.18846080
                                d =    -1.80270632
                                ns      0.00156246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61816954
                                   band energy per atom :   -2.2657455113

     coulomb  contribution :   0   1423.63680609  1     -0.00011968
                               2      0.00000361  3     -0.00000057
                               4      0.00004160
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63673106

     ex.-cor. contribution :   0   -130.12109341  1     -0.00006185
                               2     -0.00000480  3     -0.00000046
                               4      0.00222024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11894028

     eff. pot. contribution     :  -2702.31637770
     total double counting contribution                 :  -1408.79858692

   Total contribution of atom  2 = -3309.41675646
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom  3 = -3309.41678440
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom  4 = -3309.41678440
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom  5 = -3309.41678440
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507191 p =  -429.46735211

       valence  contribution :  s =    -0.27614085 p =    -0.18846080
                                d =    -1.80270632
                                ns      0.00156246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61816954
                                   band energy per atom :   -2.2657455113

     coulomb  contribution :   0   1423.63680609  1     -0.00011968
                               2      0.00000361  3     -0.00000057
                               4      0.00004160
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63673106

     ex.-cor. contribution :   0   -130.12109341  1     -0.00006185
                               2     -0.00000480  3     -0.00000046
                               4      0.00222024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11894028

     eff. pot. contribution     :  -2702.31637770
     total double counting contribution                 :  -1408.79858692

   Total contribution of atom  6 = -3309.41675646
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom  7 = -3309.41678440
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom  8 = -3309.41678440
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507191 p =  -429.46735211

       valence  contribution :  s =    -0.27614085 p =    -0.18846080
                                d =    -1.80270632
                                ns      0.00156246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61816954
                                   band energy per atom :   -2.2657455113

     coulomb  contribution :   0   1423.63680609  1     -0.00011968
                               2      0.00000361  3     -0.00000057
                               4      0.00004160
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63673106

     ex.-cor. contribution :   0   -130.12109341  1     -0.00006185
                               2     -0.00000480  3     -0.00000046
                               4      0.00222024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11894028

     eff. pot. contribution     :  -2702.31637770
     total double counting contribution                 :  -1408.79858692

   Total contribution of atom  9 = -3309.41675646
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom 10 = -3309.41678440
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom 11 = -3309.41678440
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507987 p =  -429.46736814

       valence  contribution :  s =    -0.27614969 p =    -0.18846316
                                d =    -1.80272220
                                ns      0.00156326
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61821980
                                   band energy per atom :   -2.2657717941

     coulomb  contribution :   0   1423.63736545  1     -0.00011993
                               2      0.00000341  3     -0.00000047
                               4      0.00004170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63729017

     ex.-cor. contribution :   0   -130.12111495  1     -0.00006216
                               2     -0.00000471  3     -0.00000037
                               4      0.00222103
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11896115

     eff. pot. contribution     :  -2702.31689362
     total double counting contribution                 :  -1408.79856460

   Total contribution of atom 12 = -3309.41678440
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.88507191 p =  -429.46735211

       valence  contribution :  s =    -0.27614085 p =    -0.18846080
                                d =    -1.80270632
                                ns      0.00156246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.61816954
                                   band energy per atom :   -2.2657455113

     coulomb  contribution :   0   1423.63680609  1     -0.00011968
                               2      0.00000361  3     -0.00000057
                               4      0.00004160
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.63673106

     ex.-cor. contribution :   0   -130.12109341  1     -0.00006185
                               2     -0.00000480  3     -0.00000046
                               4      0.00222024
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11894028

     eff. pot. contribution     :  -2702.31637770
     total double counting contribution                 :  -1408.79858692

   Total contribution of atom 13 = -3309.41675646
                                   sum of band energies :  -29.5585809705
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46636385
                                eV  :  -585355.07285328
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:46:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           15
10.11.2023 12:12:46:  >>>>>>>>>>>>>>>>>>>>>  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   1062.6259232005177     
 Born           1   2.4607347372831968E-002
 Born           2   4.0060222558596741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1894218690963276     
 Born           1   3.0635180854785688E-002
 Born           2   6.9084771860532457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494698665290349     
 Born           1   2.9496373811460395E-002
 Born           2   6.3417920072874069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9493451656342096     
 Born           1   2.9496373811465991E-002
 Born           2   6.3417920074705259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8962223988605063     
 Born           1   2.9496373811472281E-002
 Born           2   6.3417920069098471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494370733384820     
 Born           1   3.0635180854800784E-002
 Born           2   6.9084771850503641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8987821610324351     
 Born           1   2.9496373811466910E-002
 Born           2   6.3417920069598288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8986574601375441     
 Born           1   2.9496373811457584E-002
 Born           2   6.3417920076573746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8987822389717337     
 Born           1   3.0635180854787534E-002
 Born           2   6.9084771855832847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494698665290762     
 Born           1   2.9496373811479827E-002
 Born           2   6.3417920066490856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8962223988605338     
 Born           1   2.9496373811469391E-002
 Born           2   6.3417920065380267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9493451656342859     
 Born           1   2.9496373811470869E-002
 Born           2   6.3417920071004634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494370733385353     
 Born           1   3.0635180854809589E-002
 Born           2   6.9084771835960668E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3352061083299     
 Born           1   2.4607347372831968E-002
 Born           2   4.0060222558596741E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5985636356421722     
 Born           1   3.0635180854785688E-002
 Born           2   6.9084771860532457E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9494698665290349     
 Born           1   2.9496373811460395E-002
 Born           2   6.3417920072874069E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9493451656342096     
 Born           1   2.9496373811465991E-002
 Born           2   6.3417920074705259E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8962223988605063     
 Born           1   2.9496373811472281E-002
 Born           2   6.3417920069098471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9494370733384820     
 Born           1   3.0635180854800784E-002
 Born           2   6.9084771850503641E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8987821610324351     
 Born           1   2.9496373811466910E-002
 Born           2   6.3417920069598288E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8986574601375441     
 Born           1   2.9496373811457584E-002
 Born           2   6.3417920076573746E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8987822389717337     
 Born           1   3.0635180854787534E-002
 Born           2   6.9084771855832847E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9494698665290762     
 Born           1   2.9496373811479827E-002
 Born           2   6.3417920066490856E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8962223988605338     
 Born           1   2.9496373811469391E-002
 Born           2   6.3417920065380267E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9493451656342859     
 Born           1   2.9496373811470869E-002
 Born           2   6.3417920071004634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9494370733385353     
 Born           1   3.0635180854809589E-002
 Born           2   6.9084771835960668E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.217515821768174     
 Born           1   2.4419138156081089E-002
 Born           2   3.9665490162141236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1031051047286518     
 Born           1   3.0389034042005048E-002
 Born           2   6.8386240353754415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9424901373804753     
 Born           1   2.9262056090220988E-002
 Born           2   6.2778966918204386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9423656504059541     
 Born           1   2.9262056090216683E-002
 Born           2   6.2778966917195265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8822692906810143     
 Born           1   2.9262056090216249E-002
 Born           2   6.2778966919225650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9424574499402332     
 Born           1   3.0389034041994684E-002
 Born           2   6.8386240374163369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8848230227813492     
 Born           1   2.9262056090214168E-002
 Born           2   6.2778966927212304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8846985358029542     
 Born           1   2.9262056090215968E-002
 Born           2   6.2778966914457302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8848231003241240     
 Born           1   3.0389034041999639E-002
 Born           2   6.8386240362319721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9424901373805161     
 Born           1   2.9262056090209508E-002
 Born           2   6.2778966929753768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8822692906810365     
 Born           1   2.9262056090212520E-002
 Born           2   6.2778966942710337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9423656504060332     
 Born           1   2.9262056090207895E-002
 Born           2   6.2778966928707283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9424574499402842     
 Born           1   3.0389034042024834E-002
 Born           2   6.8386240364413125E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2726351943745     
 Born           1   2.4419138156081089E-002
 Born           2   3.9665490162141236E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5082473445329754     
 Born           1   3.0389034042005048E-002
 Born           2   6.8386240353754415E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9424901373804753     
 Born           1   2.9262056090220988E-002
 Born           2   6.2778966918204386E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9423656504059541     
 Born           1   2.9262056090216683E-002
 Born           2   6.2778966917195265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8822692906810143     
 Born           1   2.9262056090216249E-002
 Born           2   6.2778966919225650E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9424574499402332     
 Born           1   3.0389034041994684E-002
 Born           2   6.8386240374163369E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8848230227813492     
 Born           1   2.9262056090214168E-002
 Born           2   6.2778966927212304E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8846985358029542     
 Born           1   2.9262056090215968E-002
 Born           2   6.2778966914457302E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8848231003241240     
 Born           1   3.0389034041999639E-002
 Born           2   6.8386240362319721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9424901373805161     
 Born           1   2.9262056090209508E-002
 Born           2   6.2778966929753768E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8822692906810365     
 Born           1   2.9262056090212520E-002
 Born           2   6.2778966942710337E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9423656504060332     
 Born           1   2.9262056090207895E-002
 Born           2   6.2778966928707283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9424574499402842     
 Born           1   3.0389034042024834E-002
 Born           2   6.8386240364413125E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.704164420177904     
 Born           1   2.4037831224033582E-002
 Born           2   3.8889070962897674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9247207584736730     
 Born           1   2.9886269868341416E-002
 Born           2   6.6977930275625229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9285113722327911     
 Born           1   2.8784175599858453E-002
 Born           2   6.1495129917102229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283873208274218     
 Born           1   2.8784175599838997E-002
 Born           2   6.1495129928655406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8543245034846088     
 Born           1   2.8784175599854758E-002
 Born           2   6.1495129920097785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9284788947034266     
 Born           1   2.9886269868342107E-002
 Born           2   6.6977930276620079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8568661385485079     
 Born           1   2.8784175599862589E-002
 Born           2   6.1495129918453823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8567420871308249     
 Born           1   2.8784175599855397E-002
 Born           2   6.1495129918680448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8568662154612054     
 Born           1   2.9886269868344764E-002
 Born           2   6.6977930279832598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9285113722328364     
 Born           1   2.8784175599852128E-002
 Born           2   6.1495129919649413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8543245034846363     
 Born           1   2.8784175599845922E-002
 Born           2   6.1495129911827139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283873208274929     
 Born           1   2.8784175599852732E-002
 Born           2   6.1495129916624259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9284788947034777     
 Born           1   2.9886269868333881E-002
 Born           2   6.6977930288741270E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6548702927394     
 Born           1   2.4037831224033582E-002
 Born           2   3.8889070962897674E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3217088418310272     
 Born           1   2.9886269868341416E-002
 Born           2   6.6977930275625229E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9285113722327911     
 Born           1   2.8784175599858453E-002
 Born           2   6.1495129917102229E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9283873208274218     
 Born           1   2.8784175599838997E-002
 Born           2   6.1495129928655406E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8543245034846088     
 Born           1   2.8784175599854758E-002
 Born           2   6.1495129920097785E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9284788947034266     
 Born           1   2.9886269868342107E-002
 Born           2   6.6977930276620079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8568661385485079     
 Born           1   2.8784175599862589E-002
 Born           2   6.1495129918453823E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8567420871308249     
 Born           1   2.8784175599855397E-002
 Born           2   6.1495129918680448E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8568662154612054     
 Born           1   2.9886269868344764E-002
 Born           2   6.6977930279832598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9285113722328364     
 Born           1   2.8784175599852128E-002
 Born           2   6.1495129919649413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8543245034846363     
 Born           1   2.8784175599845922E-002
 Born           2   6.1495129911827139E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9283873208274929     
 Born           1   2.8784175599852732E-002
 Born           2   6.1495129916624259E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9284788947034777     
 Born           1   2.9886269868333881E-002
 Born           2   6.6977930288741270E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.506901916546504     
 Born           1   2.3897043985721341E-002
 Born           2   3.8612312132007749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8641044486488223     
 Born           1   2.9702059586077887E-002
 Born           2   6.6480311068600349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215780306590524     
 Born           1   2.8608796165282831E-002
 Born           2   6.1040933757982473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9214541232746196     
 Born           1   2.8608796165274206E-002
 Born           2   6.1040933762722768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8404640609815797     
 Born           1   2.8608796165283865E-002
 Born           2   6.1040933769039587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215457254782580     
 Born           1   2.9702059586062521E-002
 Born           2   6.6480311084345038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8429997719731706     
 Born           1   2.8608796165275896E-002
 Born           2   6.1040933758084483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8428758645731467     
 Born           1   2.8608796165274866E-002
 Born           2   6.1040933761007208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8429998486645047     
 Born           1   2.9702059586070220E-002
 Born           2   6.6480311074173826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215780306590884     
 Born           1   2.8608796165282089E-002
 Born           2   6.1040933752011040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8404640609816045     
 Born           1   2.8608796165277069E-002
 Born           2   6.1040933764430888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9214541232746942     
 Born           1   2.8608796165281503E-002
 Born           2   6.1040933758451296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215457254783095     
 Born           1   2.9702059586069578E-002
 Born           2   6.6480311091625510E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8174877514816     
 Born           1   2.3897043985721341E-002
 Born           2   3.8612312132007749E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2580242890947062     
 Born           1   2.9702059586077887E-002
 Born           2   6.6480311068600349E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9215780306590524     
 Born           1   2.8608796165282831E-002
 Born           2   6.1040933757982473E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9214541232746196     
 Born           1   2.8608796165274206E-002
 Born           2   6.1040933762722768E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8404640609815797     
 Born           1   2.8608796165283865E-002
 Born           2   6.1040933769039587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9215457254782580     
 Born           1   2.9702059586062521E-002
 Born           2   6.6480311084345038E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8429997719731706     
 Born           1   2.8608796165275896E-002
 Born           2   6.1040933758084483E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8428758645731467     
 Born           1   2.8608796165274866E-002
 Born           2   6.1040933761007208E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8429998486645047     
 Born           1   2.9702059586070220E-002
 Born           2   6.6480311074173826E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9215780306590884     
 Born           1   2.8608796165282089E-002
 Born           2   6.1040933752011040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8404640609816045     
 Born           1   2.8608796165277069E-002
 Born           2   6.1040933764430888E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9214541232746942     
 Born           1   2.8608796165281503E-002
 Born           2   6.1040933758451296E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9215457254783095     
 Born           1   2.9702059586069578E-002
 Born           2   6.6480311091625510E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9215780306590049     
 Born           1   2.3897673696808529E-002
 Born           2   3.8650300983290121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8824498152710980     
 Born           1   2.9711664122448730E-002
 Born           2   6.6584282697432559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130256734567763     
 Born           1   2.8616341388491909E-002
 Born           2   6.1131544050273793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9129017164638014     
 Born           1   2.8616341388497644E-002
 Born           2   6.1131544040502340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8233667553360604     
 Born           1   2.8616341388499521E-002
 Born           2   6.1131544046942948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9129937795608782     
 Born           1   2.9711664122450628E-002
 Born           2   6.6584282698035769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8258954192749171     
 Born           1   2.8616341388489747E-002
 Born           2   6.1131544043404695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8257714622664070     
 Born           1   2.8616341388495590E-002
 Born           2   6.1131544043744850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8258954959366527     
 Born           1   2.9711664122448710E-002
 Born           2   6.6584282699276259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130256734568163     
 Born           1   2.8616341388490008E-002
 Born           2   6.1131544048248517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8233667553360791     
 Born           1   2.8616341388487010E-002
 Born           2   6.1131544048753661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9129017164638755     
 Born           1   2.8616341388499663E-002
 Born           2   6.1131544045219284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9129937795609311     
 Born           1   2.9711664122454271E-002
 Born           2   6.6584282698655282E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0425811574260     
 Born           1   2.3897673696808529E-002
 Born           2   3.8650300983290121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2757615899474777     
 Born           1   2.9711664122448730E-002
 Born           2   6.6584282697432559E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9130256734567763     
 Born           1   2.8616341388491909E-002
 Born           2   6.1131544050273793E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9129017164638014     
 Born           1   2.8616341388497644E-002
 Born           2   6.1131544040502340E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8233667553360604     
 Born           1   2.8616341388499521E-002
 Born           2   6.1131544046942948E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9129937795608782     
 Born           1   2.9711664122450628E-002
 Born           2   6.6584282698035769E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8258954192749171     
 Born           1   2.8616341388489747E-002
 Born           2   6.1131544043404695E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8257714622664070     
 Born           1   2.8616341388495590E-002
 Born           2   6.1131544043744850E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8258954959366527     
 Born           1   2.9711664122448710E-002
 Born           2   6.6584282699276259E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9130256734568163     
 Born           1   2.8616341388490008E-002
 Born           2   6.1131544048248517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8233667553360791     
 Born           1   2.8616341388487010E-002
 Born           2   6.1131544048753661E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9129017164638755     
 Born           1   2.8616341388499663E-002
 Born           2   6.1131544045219284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9129937795609311     
 Born           1   2.9711664122454271E-002
 Born           2   6.6584282698655282E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4802764277856260     
 Born           1   2.3900024589486937E-002
 Born           2   3.8720836069121035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9159661576697244     
 Born           1   2.9730506977557580E-002
 Born           2   6.6775384760487519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8978203566098064     
 Born           1   2.8631410689810420E-002
 Born           2   6.1298238278296245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8976963133698641     
 Born           1   2.8631410689803138E-002
 Born           2   6.1298238274136446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7929692952730001     
 Born           1   2.8631410689805702E-002
 Born           2   6.1298238268466435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8977891922912971     
 Born           1   2.9730506977545847E-002
 Born           2   6.6775384774822691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7954854289651214     
 Born           1   2.8631410689806236E-002
 Born           2   6.1298238268384930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7953613857097324     
 Born           1   2.8631410689802884E-002
 Born           2   6.1298238271427540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7954855055737386     
 Born           1   2.9730506977544344E-002
 Born           2   6.6775384776081558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8978203566098437     
 Born           1   2.8631410689826046E-002
 Born           2   6.1298238271380635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7929692952730258     
 Born           1   2.8631410689815454E-002
 Born           2   6.1298238274837274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8976963133699374     
 Born           1   2.8631410689811211E-002
 Born           2   6.1298238266041359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8977891922913450     
 Born           1   2.9730506977550621E-002
 Born           2   6.6775384756394114E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1242966610230     
 Born           1   2.3900024589486937E-002
 Born           2   3.8720836069121035E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3081853376234855     
 Born           1   2.9730506977557580E-002
 Born           2   6.6775384760487519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8978203566098064     
 Born           1   2.8631410689810420E-002
 Born           2   6.1298238278296245E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8976963133698641     
 Born           1   2.8631410689803138E-002
 Born           2   6.1298238274136446E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7929692952730001     
 Born           1   2.8631410689805702E-002
 Born           2   6.1298238268466435E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8977891922912971     
 Born           1   2.9730506977545847E-002
 Born           2   6.6775384774822691E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7954854289651214     
 Born           1   2.8631410689806236E-002
 Born           2   6.1298238268384930E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7953613857097324     
 Born           1   2.8631410689802884E-002
 Born           2   6.1298238271427540E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7954855055737386     
 Born           1   2.9730506977544344E-002
 Born           2   6.6775384776081558E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8978203566098437     
 Born           1   2.8631410689826046E-002
 Born           2   6.1298238271380635E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7929692952730258     
 Born           1   2.8631410689815454E-002
 Born           2   6.1298238274837274E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8976963133699374     
 Born           1   2.8631410689811211E-002
 Born           2   6.1298238266041359E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8977891922913450     
 Born           1   2.9730506977550621E-002
 Born           2   6.6775384756394114E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1462086247678291     
 Born           1   2.3906179849983725E-002
 Born           2   3.8827700478117323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9655483638047544     
 Born           1   2.9761270956609222E-002
 Born           2   6.7060645059263341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8762629279951843     
 Born           1   2.8656567393847188E-002
 Born           2   6.1547398461525953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8761387667116618     
 Born           1   2.8656567393849534E-002
 Born           2   6.1547398467413428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498731183217613     
 Born           1   2.8656567393847334E-002
 Born           2   6.1547398470186574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8762327944551886     
 Born           1   2.9761270956606901E-002
 Born           2   6.7060645062613783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7523714845479876     
 Born           1   2.8656567393840763E-002
 Born           2   6.1547398467381458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7522473232491498     
 Born           1   2.8656567393855484E-002
 Born           2   6.1547398458820367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7523715610803077     
 Born           1   2.9761270956611324E-002
 Born           2   6.7060645054553526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8762629279952212     
 Born           1   2.8656567393839524E-002
 Born           2   6.1547398463933167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498731183217915     
 Born           1   2.8656567393842907E-002
 Born           2   6.1547398460468070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8761387667117324     
 Born           1   2.8656567393846415E-002
 Born           2   6.1547398464011771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8762327944552433     
 Born           1   2.9761270956614693E-002
 Born           2   6.7060645056122258E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1861227404058     
 Born           1   2.3906179849983725E-002
 Born           2   3.8827700478117323E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3561912227279143     
 Born           1   2.9761270956609222E-002
 Born           2   6.7060645059263341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8762629279951843     
 Born           1   2.8656567393847188E-002
 Born           2   6.1547398461525953E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8761387667116618     
 Born           1   2.8656567393849534E-002
 Born           2   6.1547398467413428E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7498731183217613     
 Born           1   2.8656567393847334E-002
 Born           2   6.1547398470186574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8762327944551886     
 Born           1   2.9761270956606901E-002
 Born           2   6.7060645062613783E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7523714845479876     
 Born           1   2.8656567393840763E-002
 Born           2   6.1547398467381458E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7522473232491498     
 Born           1   2.8656567393855484E-002
 Born           2   6.1547398458820367E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7523715610803077     
 Born           1   2.9761270956611324E-002
 Born           2   6.7060645054553526E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8762629279952212     
 Born           1   2.8656567393839524E-002
 Born           2   6.1547398463933167E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7498731183217915     
 Born           1   2.8656567393842907E-002
 Born           2   6.1547398460468070E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8761387667117324     
 Born           1   2.8656567393846415E-002
 Born           2   6.1547398464011771E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8762327944552433     
 Born           1   2.9761270956614693E-002
 Born           2   6.7060645056122258E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8117591720705466     
 Born           1   2.3919138226792390E-002
 Born           2   3.8976370020069246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0325017157203717     
 Born           1   2.9807824741227097E-002
 Born           2   6.7450264282825550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487792036069255     
 Born           1   2.8695506604322307E-002
 Born           2   6.1888284594912118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8486548989106493     
 Born           1   2.8695506604315583E-002
 Born           2   6.1888284589360081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6949294905868664     
 Born           1   2.8695506604311544E-002
 Born           2   6.1888284601567588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487503781975159     
 Born           1   2.9807824741227031E-002
 Born           2   6.7450264281530552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6974052005893432     
 Born           1   2.8695506604316766E-002
 Born           2   6.1888284593516790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6972808958779169     
 Born           1   2.8695506604307929E-002
 Born           2   6.1888284596022016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6974052770227628     
 Born           1   2.9807824741224641E-002
 Born           2   6.7450264289690311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487792036069663     
 Born           1   2.8695506604321096E-002
 Born           2   6.1888284590600856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6949294905868939     
 Born           1   2.8695506604324402E-002
 Born           2   6.1888284587054105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8486548989107248     
 Born           1   2.8695506604318428E-002
 Born           2   6.1888284601581059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487503781975678     
 Born           1   2.9807824741214625E-002
 Born           2   6.7450264295326970E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4031210401893     
 Born           1   2.3919138226792390E-002
 Born           2   3.8976370020069246E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4210829696350338     
 Born           1   2.9807824741227097E-002
 Born           2   6.7450264282825550E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8487792036069255     
 Born           1   2.8695506604322307E-002
 Born           2   6.1888284594912118E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8486548989106493     
 Born           1   2.8695506604315583E-002
 Born           2   6.1888284589360081E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6949294905868664     
 Born           1   2.8695506604311544E-002
 Born           2   6.1888284601567588E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8487503781975159     
 Born           1   2.9807824741227031E-002
 Born           2   6.7450264281530552E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6974052005893432     
 Born           1   2.8695506604316766E-002
 Born           2   6.1888284593516790E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6972808958779169     
 Born           1   2.8695506604307929E-002
 Born           2   6.1888284596022016E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6974052770227628     
 Born           1   2.9807824741224641E-002
 Born           2   6.7450264289690311E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8487792036069663     
 Born           1   2.8695506604321096E-002
 Born           2   6.1888284590600856E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6949294905868939     
 Born           1   2.8695506604324402E-002
 Born           2   6.1888284587054105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8486548989107248     
 Born           1   2.8695506604318428E-002
 Born           2   6.1888284601581059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8487503781975678     
 Born           1   2.9807824741214625E-002
 Born           2   6.7450264295326970E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.276146947795658     
 Born           1   2.3942800800851146E-002
 Born           2   3.9174055241277733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1185663280045564     
 Born           1   2.9875221405778703E-002
 Born           2   6.7957755738666796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8159025331556258     
 Born           1   2.8753050923599408E-002
 Born           2   6.2333154080316053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157780671239858     
 Born           1   2.8753050923587705E-002
 Born           2   6.2333154086786070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292046526253916     
 Born           1   2.8753050923593509E-002
 Born           2   6.2333154077275719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8158752638271038     
 Born           1   2.9875221405775192E-002
 Born           2   6.7957755743923998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6316532545542319     
 Born           1   2.8753050923585894E-002
 Born           2   6.2333154085514558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6315287885076231     
 Born           1   2.8753050923590831E-002
 Born           2   6.2333154085691527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6316533308670582     
 Born           1   2.9875221405786519E-002
 Born           2   6.7957755739948879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8159025331556635     
 Born           1   2.8753050923588607E-002
 Born           2   6.2333154088188756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292046526254138     
 Born           1   2.8753050923595553E-002
 Born           2   6.2333154090621638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157780671240538     
 Born           1   2.8753050923586692E-002
 Born           2   6.2333154085542354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8158752638271518     
 Born           1   2.9875221405774297E-002
 Born           2   6.7957755754850764E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9959865936105     
 Born           1   2.3942800800851146E-002
 Born           2   3.9174055241277733E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5045927883568613     
 Born           1   2.9875221405778703E-002
 Born           2   6.7957755738666796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8159025331556258     
 Born           1   2.8753050923599408E-002
 Born           2   6.2333154080316053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8157780671239858     
 Born           1   2.8753050923587705E-002
 Born           2   6.2333154086786070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6292046526253916     
 Born           1   2.8753050923593509E-002
 Born           2   6.2333154077275719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8158752638271038     
 Born           1   2.9875221405775192E-002
 Born           2   6.7957755743923998E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6316532545542319     
 Born           1   2.8753050923585894E-002
 Born           2   6.2333154085514558E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6315287885076231     
 Born           1   2.8753050923590831E-002
 Born           2   6.2333154085691527E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6316533308670582     
 Born           1   2.9875221405786519E-002
 Born           2   6.7957755739948879E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8159025331556635     
 Born           1   2.8753050923588607E-002
 Born           2   6.2333154088188756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6292046526254138     
 Born           1   2.8753050923595553E-002
 Born           2   6.2333154090621638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8157780671240538     
 Born           1   2.8753050923586692E-002
 Born           2   6.2333154085542354E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8158752638271518     
 Born           1   2.9875221405774297E-002
 Born           2   6.7957755754850764E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.470663061358094     
 Born           1   2.3981948607009883E-002
 Born           2   3.9429733157785619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2259302923627740     
 Born           1   2.9969687199457029E-002
 Born           2   6.8600074992200018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782536203892656     
 Born           1   2.8835136595118490E-002
 Born           2   6.2897371415744614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781289829948399     
 Born           1   2.8835136595117002E-002
 Born           2   6.2897371422951265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5539394771462618     
 Born           1   2.8835136595118015E-002
 Born           2   6.2897371416073628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782281214422277     
 Born           1   2.9969687199466442E-002
 Born           2   6.8600074979737006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5563570281828056     
 Born           1   2.8835136595111551E-002
 Born           2   6.2897371421142639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5562323907736131     
 Born           1   2.8835136595125040E-002
 Born           2   6.2897371415472533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5563571043546505     
 Born           1   2.9969687199461383E-002
 Born           2   6.8600074985788507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782536203893042     
 Born           1   2.8835136595114788E-002
 Born           2   6.2897371419148398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5539394771462884     
 Born           1   2.8835136595108113E-002
 Born           2   6.2897371414182278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7781289829949052     
 Born           1   2.8835136595118847E-002
 Born           2   6.2897371423816648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7782281214422730     
 Born           1   2.9969687199472666E-002
 Born           2   6.8600074985311987E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2245305527133     
 Born           1   2.3981948607009883E-002
 Born           2   3.9429733157785619E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6088886937173275     
 Born           1   2.9969687199457029E-002
 Born           2   6.8600074992200018E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7782536203892656     
 Born           1   2.8835136595118490E-002
 Born           2   6.2897371415744614E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7781289829948399     
 Born           1   2.8835136595117002E-002
 Born           2   6.2897371422951265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5539394771462618     
 Born           1   2.8835136595118015E-002
 Born           2   6.2897371416073628E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7782281214422277     
 Born           1   2.9969687199466442E-002
 Born           2   6.8600074979737006E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5563570281828056     
 Born           1   2.8835136595111551E-002
 Born           2   6.2897371421142639E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5562323907736131     
 Born           1   2.8835136595125040E-002
 Born           2   6.2897371415472533E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5563571043546505     
 Born           1   2.9969687199461383E-002
 Born           2   6.8600074985788507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7782536203893042     
 Born           1   2.8835136595114788E-002
 Born           2   6.2897371419148398E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5539394771462884     
 Born           1   2.8835136595108113E-002
 Born           2   6.2897371414182278E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7781289829949052     
 Born           1   2.8835136595118847E-002
 Born           2   6.2897371423816648E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7782281214422730     
 Born           1   2.9969687199472666E-002
 Born           2   6.8600074985311987E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.365648374453558     
 Born           1   2.4042203825913853E-002
 Born           2   3.9754165219264572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3572190565906173     
 Born           1   3.0098594188358970E-002
 Born           2   6.9397744198934560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7365142337498511     
 Born           1   2.8948783520887547E-002
 Born           2   6.3599510739072466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363894228523460     
 Born           1   2.8948783520899694E-002
 Born           2   6.3599510729966645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4704969127922416     
 Born           1   2.8948783520900079E-002
 Born           2   6.3599510727198189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7364906830212505     
 Born           1   3.0098594188351393E-002
 Born           2   6.9397744208089264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4728800297810247     
 Born           1   2.8948783520887297E-002
 Born           2   6.3599510736669156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4727552188689677     
 Born           1   2.8948783520894510E-002
 Born           2   6.3599510726175000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4728801057930392     
 Born           1   3.0098594188350081E-002
 Born           2   6.9397744214333781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7365142337498884     
 Born           1   2.8948783520890913E-002
 Born           2   6.3599510737647011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4704969127922656     
 Born           1   2.8948783520888092E-002
 Born           2   6.3599510741361867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363894228524135     
 Born           1   2.8948783520891041E-002
 Born           2   6.3599510737091425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7364906830212994     
 Born           1   3.0098594188350272E-002
 Born           2   6.9397744215749099E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3798822609938     
 Born           1   2.4042203825913853E-002
 Born           2   3.9754165219264572E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7365551838736772     
 Born           1   3.0098594188358970E-002
 Born           2   6.9397744198934560E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7365142337498511     
 Born           1   2.8948783520887547E-002
 Born           2   6.3599510739072466E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7363894228523460     
 Born           1   2.8948783520899694E-002
 Born           2   6.3599510729966645E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4704969127922416     
 Born           1   2.8948783520900079E-002
 Born           2   6.3599510727198189E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7364906830212505     
 Born           1   3.0098594188351393E-002
 Born           2   6.9397744208089264E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4728800297810247     
 Born           1   2.8948783520887297E-002
 Born           2   6.3599510736669156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4727552188689677     
 Born           1   2.8948783520894510E-002
 Born           2   6.3599510726175000E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4728801057930392     
 Born           1   3.0098594188350081E-002
 Born           2   6.9397744214333781E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7365142337498884     
 Born           1   2.8948783520890913E-002
 Born           2   6.3599510737647011E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4704969127922656     
 Born           1   2.8948783520888092E-002
 Born           2   6.3599510741361867E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7363894228524135     
 Born           1   2.8948783520891041E-002
 Born           2   6.3599510737091425E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7364906830212994     
 Born           1   3.0098594188350272E-002
 Born           2   6.9397744215749099E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.959049404061250     
 Born           1   2.4129960599458995E-002
 Born           2   4.0159876660046998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5154276293726259     
 Born           1   3.0270400075288903E-002
 Born           2   7.0374928722533855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426010153345879     
 Born           1   2.9102033196656989E-002
 Born           2   6.4461412906675029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6912674329485933     
 Born           1   2.9102033196645272E-002
 Born           2   6.4461412910621918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4886092881928956     
 Born           1   2.9102033196655733E-002
 Born           2   6.4461412911125110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7460082778364421     
 Born           1   3.0270400075293167E-002
 Born           2   7.0374928725615239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826383063431633     
 Born           1   2.9102033196645057E-002
 Born           2   6.4461412919960165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4886092881918263     
 Born           1   2.9102033196645297E-002
 Born           2   6.4461412915012653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3826383821779489     
 Born           1   3.0270400075298954E-002
 Born           2   7.0374928709893752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426010153345932     
 Born           1   2.9102033196655316E-002
 Born           2   6.4461412904076725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4886092881929240     
 Born           1   2.9102033196644186E-002
 Born           2   6.4461412932497405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6912674329486581     
 Born           1   2.9102033196656853E-002
 Born           2   6.4461412906318869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7460082778364607     
 Born           1   3.0270400075283067E-002
 Born           2   7.0374928726452352E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7752202536653     
 Born           1   2.4129960599458995E-002
 Born           2   4.0159876660046998E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8905125278695643     
 Born           1   3.0270400075288903E-002
 Born           2   7.0374928722533855E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7426010153345879     
 Born           1   2.9102033196656989E-002
 Born           2   6.4461412906675029E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6912674329485933     
 Born           1   2.9102033196645272E-002
 Born           2   6.4461412910621918E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4886092881928956     
 Born           1   2.9102033196655733E-002
 Born           2   6.4461412911125110E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7460082778364421     
 Born           1   3.0270400075293167E-002
 Born           2   7.0374928725615239E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3826383063431633     
 Born           1   2.9102033196645057E-002
 Born           2   6.4461412919960165E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4886092881918263     
 Born           1   2.9102033196645297E-002
 Born           2   6.4461412915012653E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3826383821779489     
 Born           1   3.0270400075298954E-002
 Born           2   7.0374928709893752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7426010153345932     
 Born           1   2.9102033196655316E-002
 Born           2   6.4461412904076725E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4886092881929240     
 Born           1   2.9102033196644186E-002
 Born           2   6.4461412932497405E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6912674329486581     
 Born           1   2.9102033196656853E-002
 Born           2   6.4461412906318869E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7460082778364607     
 Born           1   3.0270400075283067E-002
 Born           2   7.0374928726452352E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.278275871575751     
 Born           1   2.4252260261906623E-002
 Born           2   4.0661048957598950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7037313590855003     
 Born           1   3.0494524480543260E-002
 Born           2   7.1559383770617522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7570493261871158     
 Born           1   2.9303825283570503E-002
 Born           2   6.5508122452112141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434500079720920     
 Born           1   2.9303825283571106E-002
 Born           2   6.5508122460450496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5175574411125083     
 Born           1   2.9303825283567654E-002
 Born           2   6.5508122457308979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605081205268158     
 Born           1   3.0494524480538833E-002
 Born           2   7.1559383776159774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2870058016375001     
 Born           1   2.9303825283569819E-002
 Born           2   6.5508122444489305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5175574411114301     
 Born           1   2.9303825283567751E-002
 Born           2   6.5508122458159929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2870058772782453     
 Born           1   3.0494524480550369E-002
 Born           2   7.1559383774869425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7570493261871190     
 Born           1   2.9303825283575644E-002
 Born           2   6.5508122445355271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5175574411125439     
 Born           1   2.9303825283578746E-002
 Born           2   6.5508122444168422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434500079721497     
 Born           1   2.9303825283574579E-002
 Born           2   6.5508122440146614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605081205268331     
 Born           1   3.0494524480543836E-002
 Born           2   7.1559383770813329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7345931622693     
 Born           1   2.4252260261906623E-002
 Born           2   4.0661048957598950E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0738085208085346     
 Born           1   3.0494524480543260E-002
 Born           2   7.1559383770617522E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7570493261871158     
 Born           1   2.9303825283570503E-002
 Born           2   6.5508122452112141E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6434500079720920     
 Born           1   2.9303825283571106E-002
 Born           2   6.5508122460450496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5175574411125083     
 Born           1   2.9303825283567654E-002
 Born           2   6.5508122457308979E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7605081205268158     
 Born           1   3.0494524480538833E-002
 Born           2   7.1559383776159774E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2870058016375001     
 Born           1   2.9303825283569819E-002
 Born           2   6.5508122444489305E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5175574411114301     
 Born           1   2.9303825283567751E-002
 Born           2   6.5508122458159929E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2870058772782453     
 Born           1   3.0494524480550369E-002
 Born           2   7.1559383774869425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7570493261871190     
 Born           1   2.9303825283575644E-002
 Born           2   6.5508122445355271E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5175574411125439     
 Born           1   2.9303825283578746E-002
 Born           2   6.5508122444168422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6434500079721497     
 Born           1   2.9303825283574579E-002
 Born           2   6.5508122440146614E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7605081205268331     
 Born           1   3.0494524480543836E-002
 Born           2   7.1559383770813329E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.386431193601787     
 Born           1   2.4416567213889271E-002
 Born           2   4.1273241349630591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9250574422947846     
 Born           1   3.0781107901827202E-002
 Born           2   7.2982121917772129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7764308940421207     
 Born           1   2.9563761631253068E-002
 Born           2   6.6767568278082841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5935367079646103     
 Born           1   2.9563761631236217E-002
 Born           2   6.6767568276294002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5563828194640736     
 Born           1   2.9563761631239669E-002
 Born           2   6.6767568277726003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7799519318011430     
 Born           1   3.0781107901825262E-002
 Born           2   7.2982121927955363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1871815900381595     
 Born           1   2.9563761631243458E-002
 Born           2   6.6767568283934944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5563828194629785     
 Born           1   2.9563761631244929E-002
 Born           2   6.6767568266957951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1871816654662171     
 Born           1   3.0781107901829911E-002
 Born           2   7.2982121926613012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7764308940421247     
 Born           1   2.9563761631247944E-002
 Born           2   6.6767568281280289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5563828194641021     
 Born           1   2.9563761631232977E-002
 Born           2   6.6767568294977516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5935367079646676     
 Born           1   2.9563761631239121E-002
 Born           2   6.6767568288039083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7799519318011567     
 Born           1   3.0781107901824197E-002
 Born           2   7.2982121912925651E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.57890520269007     
 Born           1   2.4416567213889271E-002
 Born           2   4.1273241349630591E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2891625089360232     
 Born           1   3.0781107901827202E-002
 Born           2   7.2982121917772129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7764308940421207     
 Born           1   2.9563761631253068E-002
 Born           2   6.6767568278082841E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5935367079646103     
 Born           1   2.9563761631236217E-002
 Born           2   6.6767568276294002E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5563828194640736     
 Born           1   2.9563761631239669E-002
 Born           2   6.6767568277726003E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7799519318011430     
 Born           1   3.0781107901825262E-002
 Born           2   7.2982121927955363E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1871815900381595     
 Born           1   2.9563761631243458E-002
 Born           2   6.6767568283934944E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5563828194629785     
 Born           1   2.9563761631244929E-002
 Born           2   6.6767568266957951E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1871816654662171     
 Born           1   3.0781107901829911E-002
 Born           2   7.2982121926613012E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7764308940421247     
 Born           1   2.9563761631247944E-002
 Born           2   6.6767568281280289E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5563828194641021     
 Born           1   2.9563761631232977E-002
 Born           2   6.6767568294977516E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5935367079646676     
 Born           1   2.9563761631239121E-002
 Born           2   6.6767568288039083E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7799519318011567     
 Born           1   3.0781107901824197E-002
 Born           2   7.2982121912925651E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.389593345249814     
 Born           1   2.4630372122042079E-002
 Born           2   4.2012796124149796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1812138646550965     
 Born           1   3.1140562604908197E-002
 Born           2   7.4676542558742225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8016388021163485     
 Born           1   2.9891671526375251E-002
 Born           2   6.8269754873720735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419449236412510     
 Born           1   2.9891671526383241E-002
 Born           2   6.8269754861321962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6068731103689897     
 Born           1   2.9891671526384851E-002
 Born           2   6.8269754860325187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8052343156036388     
 Born           1   3.1140562604897521E-002
 Born           2   7.4676542555954524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0840004054629979     
 Born           1   2.9891671526376493E-002
 Born           2   6.8269754872066974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6068731103678742     
 Born           1   2.9891671526395013E-002
 Born           2   6.8269754859570528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0840004806529784     
 Born           1   3.1140562604894281E-002
 Born           2   7.4676542563372798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8016388021163503     
 Born           1   2.9891671526378980E-002
 Born           2   6.8269754871241734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6068731103690173     
 Born           1   2.9891671526383522E-002
 Born           2   6.8269754869101492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5419449236413065     
 Born           1   2.9891671526384032E-002
 Born           2   6.8269754864388126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8052343156036530     
 Born           1   3.1140562604891883E-002
 Born           2   7.4676542558106449E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.60740425571976     
 Born           1   2.4630372122042079E-002
 Born           2   4.2012796124149796E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5380563910854645     
 Born           1   3.1140562604908197E-002
 Born           2   7.4676542558742225E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8016388021163485     
 Born           1   2.9891671526375251E-002
 Born           2   6.8269754873720735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5419449236412510     
 Born           1   2.9891671526383241E-002
 Born           2   6.8269754861321962E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6068731103689897     
 Born           1   2.9891671526384851E-002
 Born           2   6.8269754860325187E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8052343156036388     
 Born           1   3.1140562604897521E-002
 Born           2   7.4676542555954524E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0840004054629979     
 Born           1   2.9891671526376493E-002
 Born           2   6.8269754872066974E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6068731103678742     
 Born           1   2.9891671526395013E-002
 Born           2   6.8269754859570528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0840004806529784     
 Born           1   3.1140562604894281E-002
 Born           2   7.4676542563372798E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8016388021163503     
 Born           1   2.9891671526378980E-002
 Born           2   6.8269754871241734E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6068731103690173     
 Born           1   2.9891671526383522E-002
 Born           2   6.8269754869101492E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5419449236413065     
 Born           1   2.9891671526384032E-002
 Born           2   6.8269754864388126E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8052343156036530     
 Born           1   3.1140562604891883E-002
 Born           2   7.4676542558106449E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.438840573503025     
 Born           1   2.4900504441717177E-002
 Born           2   4.2895688276393922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4712632335346596     
 Born           1   3.1582768170638133E-002
 Born           2   7.6676590108076006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8335063407940972     
 Born           1   3.0296838485222157E-002
 Born           2   7.0045071829757892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4887771691253326     
 Born           1   3.0296838485225529E-002
 Born           2   7.0045071840096451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706964168068348     
 Born           1   3.0296838485222202E-002
 Born           2   7.0045071841460648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8371900845804299     
 Born           1   3.1582768170638209E-002
 Born           2   7.6676590105585919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9776672226461010     
 Born           1   3.0296838485217401E-002
 Born           2   7.0045071847642417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706964168056970     
 Born           1   3.0296838485217636E-002
 Born           2   7.0045071838603437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9776672975568532     
 Born           1   3.1582768170646286E-002
 Born           2   7.6676590099028949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8335063407941008     
 Born           1   3.0296838485216256E-002
 Born           2   7.0045071842935854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706964168068623     
 Born           1   3.0296838485222174E-002
 Born           2   7.0045071844172156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4887771691253824     
 Born           1   3.0296838485213248E-002
 Born           2   7.0045071840197471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8371900845804459     
 Born           1   3.1582768170639014E-002
 Born           2   7.6676590100645318E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.07207662339420     
 Born           1   2.4900504441717177E-002
 Born           2   4.2895688276393922E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8190612938511146     
 Born           1   3.1582768170638133E-002
 Born           2   7.6676590108076006E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8335063407940972     
 Born           1   3.0296838485222157E-002
 Born           2   7.0045071829757892E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4887771691253326     
 Born           1   3.0296838485225529E-002
 Born           2   7.0045071840096451E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6706964168068348     
 Born           1   3.0296838485222202E-002
 Born           2   7.0045071841460648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8371900845804299     
 Born           1   3.1582768170638209E-002
 Born           2   7.6676590105585919E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9776672226461010     
 Born           1   3.0296838485217401E-002
 Born           2   7.0045071847642417E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6706964168056970     
 Born           1   3.0296838485217636E-002
 Born           2   7.0045071838603437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9776672975568532     
 Born           1   3.1582768170646286E-002
 Born           2   7.6676590099028949E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8335063407941008     
 Born           1   3.0296838485216256E-002
 Born           2   7.0045071842935854E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6706964168068623     
 Born           1   3.0296838485222174E-002
 Born           2   7.0045071844172156E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4887771691253824     
 Born           1   3.0296838485213248E-002
 Born           2   7.0045071840197471E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8371900845804459     
 Born           1   3.1582768170639014E-002
 Born           2   7.6676590100645318E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.713257594973790     
 Born           1   2.5231974387782321E-002
 Born           2   4.3935443701192411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7887767633902483     
 Born           1   3.2115684648212864E-002
 Born           2   7.9013249912282204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8726840964430473     
 Born           1   3.0786673714538578E-002
 Born           2   7.2121099185997560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4794368114639296     
 Born           1   3.0786673714532465E-002
 Born           2   7.2121099186685649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7491552649336830     
 Born           1   3.0786673714544157E-002
 Born           2   7.2121099181481044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8764711785844659     
 Born           1   3.2115684648210054E-002
 Born           2   7.9013249908714258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0307668626241568     
 Born           1   3.0786673714532094E-002
 Born           2   7.2121099181899086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7491552649325257     
 Born           1   3.0786673714531802E-002
 Born           2   7.2121099188110751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0305343163932701     
 Born           1   3.2115684648214952E-002
 Born           2   7.9013249916959574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8726840964430482     
 Born           1   3.0786673714538016E-002
 Born           2   7.2121099185813069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7491552649337097     
 Born           1   3.0786673714538481E-002
 Born           2   7.2121099181003548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4794368114637586     
 Born           1   3.0786673714544844E-002
 Born           2   7.2121099174762853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8764711785844819     
 Born           1   3.2115684648206043E-002
 Born           2   7.9013249910172428E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.14143877263052     
 Born           1   2.5231974387782321E-002
 Born           2   4.3935443701192411E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1250472237220137     
 Born           1   3.2115684648212864E-002
 Born           2   7.9013249912282204E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8726840964430473     
 Born           1   3.0786673714538578E-002
 Born           2   7.2121099185997560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4794368114639296     
 Born           1   3.0786673714532465E-002
 Born           2   7.2121099186685649E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7491552649336830     
 Born           1   3.0786673714544157E-002
 Born           2   7.2121099181481044E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8764711785844659     
 Born           1   3.2115684648210054E-002
 Born           2   7.9013249908714258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0307668626241568     
 Born           1   3.0786673714532094E-002
 Born           2   7.2121099181899086E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7491552649325257     
 Born           1   3.0786673714531802E-002
 Born           2   7.2121099188110751E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0305343163932701     
 Born           1   3.2115684648214952E-002
 Born           2   7.9013249916959574E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8726840964430482     
 Born           1   3.0786673714538016E-002
 Born           2   7.2121099185813069E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7491552649337097     
 Born           1   3.0786673714538481E-002
 Born           2   7.2121099181003548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4794368114637586     
 Born           1   3.0786673714544844E-002
 Born           2   7.2121099174762853E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8764711785844819     
 Born           1   3.2115684648206043E-002
 Born           2   7.9013249910172428E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.364403258424261     
 Born           1   2.5626093612207079E-002
 Born           2   4.5139579098821233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1178896717093894     
 Born           1   3.2743060713145797E-002
 Born           2   8.1708353361576095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9194396150516466     
 Born           1   3.1364531865753761E-002
 Born           2   7.4516982625332518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5211199438519007     
 Born           1   3.1364531865742298E-002
 Born           2   7.4516982629627937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8427856353689069     
 Born           1   3.1364531865745934E-002
 Born           2   7.4516982635021545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9233460323269940     
 Born           1   3.2743060713131232E-002
 Born           2   8.1708353367280530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1135709835650847     
 Born           1   3.1364531865751513E-002
 Born           2   7.4516982629797452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8427856353677230     
 Born           1   3.1364531865734936E-002
 Born           2   7.4516982634326883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1133362576060692     
 Born           1   3.2743060713139434E-002
 Born           2   8.1708353365738401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9194396150516475     
 Born           1   3.1364531865753720E-002
 Born           2   7.4516982628108170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8427856353689389     
 Born           1   3.1364531865748689E-002
 Born           2   7.4516982635422496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5211199438517236     
 Born           1   3.1364531865757293E-002
 Born           2   7.4516982630569757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9233460323270157     
 Born           1   3.2743060713137373E-002
 Born           2   8.1708353354788325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.84953413689095     
 Born           1   2.5626093612207079E-002
 Born           2   4.5139579098821233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4392348956492631     
 Born           1   3.2743060713145797E-002
 Born           2   8.1708353361576095E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9194396150516466     
 Born           1   3.1364531865753761E-002
 Born           2   7.4516982625332518E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5211199438519007     
 Born           1   3.1364531865742298E-002
 Born           2   7.4516982629627937E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8427856353689069     
 Born           1   3.1364531865745934E-002
 Born           2   7.4516982635021545E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9233460323269940     
 Born           1   3.2743060713131232E-002
 Born           2   8.1708353367280530E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1135709835650847     
 Born           1   3.1364531865751513E-002
 Born           2   7.4516982629797452E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8427856353677230     
 Born           1   3.1364531865734936E-002
 Born           2   7.4516982634326883E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1133362576060692     
 Born           1   3.2743060713139434E-002
 Born           2   8.1708353365738401E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9194396150516475     
 Born           1   3.1364531865753720E-002
 Born           2   7.4516982628108170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8427856353689389     
 Born           1   3.1364531865748689E-002
 Born           2   7.4516982635422496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5211199438517236     
 Born           1   3.1364531865757293E-002
 Born           2   7.4516982630569757E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9233460323270157     
 Born           1   3.2743060713137373E-002
 Born           2   8.1708353354788325E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.561994254970440     
 Born           1   2.6077582379464861E-002
 Born           2   4.6503877107752760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4293023200465909     
 Born           1   3.3460844804379275E-002
 Born           2   8.4764342351589423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9733472066663880     
 Born           1   3.2026301172895622E-002
 Born           2   7.7234170941729020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691129120706129     
 Born           1   3.2026301172878045E-002
 Born           2   7.7234170948225315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9507360892878909     
 Born           1   3.2026301172890820E-002
 Born           2   7.7234170944394287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9773888970335705     
 Born           1   3.3460844804372634E-002
 Born           2   8.4764342355153900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2089841622931248     
 Born           1   3.2026301172880932E-002
 Born           2   7.7234170938100059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9507360892866688     
 Born           1   3.2026301172883041E-002
 Born           2   7.7234170945568816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2087468724413313     
 Born           1   3.3460844804374994E-002
 Born           2   8.4764342354912842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9733472066663973     
 Born           1   3.2026301172891569E-002
 Born           2   7.7234170942406998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9507360892879326     
 Born           1   3.2026301172887864E-002
 Born           2   7.7234170935003185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691129120704335     
 Born           1   3.2026301172890959E-002
 Born           2   7.7234170945666313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9773888970335891     
 Born           1   3.3460844804363968E-002
 Born           2   8.4764342363643014E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.02602280004419     
 Born           1   2.6077582379464861E-002
 Born           2   4.6503877107752760E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7313145623668307     
 Born           1   3.3460844804379275E-002
 Born           2   8.4764342351589423E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9733472066663880     
 Born           1   3.2026301172895622E-002
 Born           2   7.7234170941729020E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5691129120706129     
 Born           1   3.2026301172878045E-002
 Born           2   7.7234170948225315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9507360892878909     
 Born           1   3.2026301172890820E-002
 Born           2   7.7234170944394287E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9773888970335705     
 Born           1   3.3460844804372634E-002
 Born           2   8.4764342355153900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2089841622931248     
 Born           1   3.2026301172880932E-002
 Born           2   7.7234170938100059E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9507360892866688     
 Born           1   3.2026301172883041E-002
 Born           2   7.7234170945568816E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2087468724413313     
 Born           1   3.3460844804374994E-002
 Born           2   8.4764342354912842E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9733472066663973     
 Born           1   3.2026301172891569E-002
 Born           2   7.7234170942406998E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9507360892879326     
 Born           1   3.2026301172887864E-002
 Born           2   7.7234170935003185E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5691129120704335     
 Born           1   3.2026301172890959E-002
 Born           2   7.7234170945666313E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9773888970335891     
 Born           1   3.3460844804363968E-002
 Born           2   8.4764342363643014E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.219787567707840     
 Born           1   2.6570467333011636E-002
 Born           2   4.8003897125904287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6917871038164751     
 Born           1   3.4251987679606181E-002
 Born           2   8.8148665682626030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0328438374529316     
 Born           1   3.2755480526726118E-002
 Born           2   8.0242336421552896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6220720031481641     
 Born           1   3.2755480526724876E-002
 Born           2   8.0242336414220884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0698788250752651     
 Born           1   3.2755480526733126E-002
 Born           2   8.0242336417631242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0370350050331321     
 Born           1   3.4251987679617193E-002
 Born           2   8.8148665679211010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3142710444974171     
 Born           1   3.2755480526733834E-002
 Born           2   8.0242336421931256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0698788250740110     
 Born           1   3.2755480526713975E-002
 Born           2   8.0242336421943331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3140309439743536     
 Born           1   3.4251987679606577E-002
 Born           2   8.8148665687014799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0328438374529312     
 Born           1   3.2755480526741598E-002
 Born           2   8.0242336428325745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0698788250752971     
 Born           1   3.2755480526739975E-002
 Born           2   8.0242336413443281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6220720031479678     
 Born           1   3.2755480526739447E-002
 Born           2   8.0242336421520221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0370350050331489     
 Born           1   3.4251987679619324E-002
 Born           2   8.8148665685915947E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.20756886680942     
 Born           1   2.6570467333011636E-002
 Born           2   4.8003897125904287E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9574537846971261     
 Born           1   3.4251987679606181E-002
 Born           2   8.8148665682626030E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0328438374529316     
 Born           1   3.2755480526726118E-002
 Born           2   8.0242336421552896E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6220720031481641     
 Born           1   3.2755480526724876E-002
 Born           2   8.0242336414220884E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0698788250752651     
 Born           1   3.2755480526733126E-002
 Born           2   8.0242336417631242E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0370350050331321     
 Born           1   3.4251987679617193E-002
 Born           2   8.8148665679211010E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3142710444974171     
 Born           1   3.2755480526733834E-002
 Born           2   8.0242336421931256E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0698788250740110     
 Born           1   3.2755480526713975E-002
 Born           2   8.0242336421943331E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3140309439743536     
 Born           1   3.4251987679606577E-002
 Born           2   8.8148665687014799E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0328438374529312     
 Born           1   3.2755480526741598E-002
 Born           2   8.0242336428325745E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0698788250752971     
 Born           1   3.2755480526739975E-002
 Born           2   8.0242336413443281E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6220720031479678     
 Born           1   3.2755480526739447E-002
 Born           2   8.0242336421520221E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0370350050331489     
 Born           1   3.4251987679619324E-002
 Born           2   8.8148665685915947E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.786770938609301     
 Born           1   2.7073038874194488E-002
 Born           2   4.9583903822542446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5608240499098205     
 Born           1   3.5079827867664490E-002
 Born           2   9.1772635505864812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0946726945111132     
 Born           1   3.3516939204015356E-002
 Born           2   8.3460359433199638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771822647267061     
 Born           1   3.3516939204016889E-002
 Born           2   8.3460359429961465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1936958352913720     
 Born           1   3.3516939204019908E-002
 Born           2   8.3460359431603313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0990231618995847     
 Born           1   3.5079827867664413E-002
 Born           2   9.1772635510172347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4237238821254499     
 Born           1   3.3516939204014003E-002
 Born           2   8.3460359432919941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1936958352900797     
 Born           1   3.3516939204008549E-002
 Born           2   8.3460359435211253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4234809862005156     
 Born           1   3.5079827867664740E-002
 Born           2   9.1772635509476262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0946726945111149     
 Born           1   3.3516939204008507E-002
 Born           2   8.3460359434194936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1936958352914093     
 Born           1   3.3516939204010943E-002
 Born           2   8.3460359436449168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6771822647265049     
 Born           1   3.3516939204008639E-002
 Born           2   8.3460359437595550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0990231618996051     
 Born           1   3.5079827867677722E-002
 Born           2   9.1772635507773740E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.54732691805646     
 Born           1   2.7073038874194488E-002
 Born           2   4.9583903822542446E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5608240499098205     
 Born           1   3.5079827867664490E-002
 Born           2   9.1772635505864812E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0946726945111132     
 Born           1   3.3516939204015356E-002
 Born           2   8.3460359433199638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6771822647267061     
 Born           1   3.3516939204016889E-002
 Born           2   8.3460359429961465E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1936958352913720     
 Born           1   3.3516939204019908E-002
 Born           2   8.3460359431603313E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0990231618995847     
 Born           1   3.5079827867664413E-002
 Born           2   9.1772635510172347E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4237238821254499     
 Born           1   3.3516939204014003E-002
 Born           2   8.3460359432919941E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1936958352900797     
 Born           1   3.3516939204008549E-002
 Born           2   8.3460359435211253E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4234809862005156     
 Born           1   3.5079827867664740E-002
 Born           2   9.1772635509476262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0946726945111149     
 Born           1   3.3516939204008507E-002
 Born           2   8.3460359434194936E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1936958352914093     
 Born           1   3.3516939204010943E-002
 Born           2   8.3460359436449168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6771822647265049     
 Born           1   3.3516939204008639E-002
 Born           2   8.3460359437595550E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0990231618996051     
 Born           1   3.5079827867677722E-002
 Born           2   9.1772635507773740E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   47.003338898804564     
 Born           1   2.7533312545081456E-002
 Born           2   5.1145621196937787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5103895039070299     
 Born           1   3.5881604770148789E-002
 Born           2   9.5468237127396632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1533547098330139     
 Born           1   3.4250844155087147E-002
 Born           2   8.6735582187077331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7296938127251060     
 Born           1   3.4250844155085003E-002
 Born           2   8.6735582181504030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3112209109815050     
 Born           1   3.4250844155087050E-002
 Born           2   8.6735582182775379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1578662267823807     
 Born           1   3.5881604770155930E-002
 Born           2   9.5468237129621130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5277321839113656     
 Born           1   3.4250844155080722E-002
 Born           2   8.6735582179720314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3112209109801674     
 Born           1   3.4250844155083560E-002
 Born           2   8.6735582187026671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5274869271310036     
 Born           1   3.5881604770154153E-002
 Born           2   9.5468237130071223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1533547098330188     
 Born           1   3.4250844155094606E-002
 Born           2   8.6735582185888923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3112209109815360     
 Born           1   3.4250844155090839E-002
 Born           2   8.6735582184385623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7296938127248933     
 Born           1   3.4250844155087064E-002
 Born           2   8.6735582184702372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1578662267823989     
 Born           1   3.5881604770159913E-002
 Born           2   9.5468237128509091E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   892.77341839051360     
 Born           1   2.7533312545081456E-002
 Born           2   5.1145621196937787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5103895039070299     
 Born           1   3.5881604770148789E-002
 Born           2   9.5468237127396632E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1533547098330139     
 Born           1   3.4250844155087147E-002
 Born           2   8.6735582187077331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7296938127251060     
 Born           1   3.4250844155085003E-002
 Born           2   8.6735582181504030E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3112209109815050     
 Born           1   3.4250844155087050E-002
 Born           2   8.6735582182775379E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1578662267823807     
 Born           1   3.5881604770155930E-002
 Born           2   9.5468237129621130E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5277321839113656     
 Born           1   3.4250844155080722E-002
 Born           2   8.6735582179720314E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3112209109801674     
 Born           1   3.4250844155083560E-002
 Born           2   8.6735582187026671E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5274869271310036     
 Born           1   3.5881604770154153E-002
 Born           2   9.5468237130071223E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1533547098330188     
 Born           1   3.4250844155094606E-002
 Born           2   8.6735582185888923E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3112209109815360     
 Born           1   3.4250844155090839E-002
 Born           2   8.6735582184385623E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7296938127248933     
 Born           1   3.4250844155087064E-002
 Born           2   8.6735582184702372E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1578662267823989     
 Born           1   3.5881604770159913E-002
 Born           2   9.5468237128509091E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.354385969145461     
 Born           1   2.7878457669877274E-002
 Born           2   5.2543408982145359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.486436008253095     
 Born           1   3.6566102983254085E-002
 Born           2   9.8973757205285943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2010381818831459     
 Born           1   3.4870569042515433E-002
 Born           2   8.9831188865430837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7727835861936012     
 Born           1   3.4870569042511304E-002
 Born           2   8.9831188864605122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4067382880075119     
 Born           1   3.4870569042519020E-002
 Born           2   8.9831188856917085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2057001371239870     
 Born           1   3.6566102983253142E-002
 Born           2   9.8973757203878432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6125140514880432     
 Born           1   3.4870569042522302E-002
 Born           2   8.9831188855974087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4067382880061494     
 Born           1   3.4870569042511679E-002
 Born           2   8.9831188860570602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6122674455837780     
 Born           1   3.6566102983269400E-002
 Born           2   9.8973757197531959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2010381818831508     
 Born           1   3.4870569042518465E-002
 Born           2   8.9831188859781751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4067382880075501     
 Born           1   3.4870569042511769E-002
 Born           2   8.9831188860356649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7727835861933832     
 Born           1   3.4870569042522760E-002
 Born           2   8.9831188853807919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2057001371240021     
 Born           1   3.6566102983245620E-002
 Born           2   9.8973757212581499E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.28798484669289     
 Born           1   2.7878457669877274E-002
 Born           2   5.2543408982145359E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.486436008253095     
 Born           1   3.6566102983254085E-002
 Born           2   9.8973757205285943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2010381818831459     
 Born           1   3.4870569042515433E-002
 Born           2   8.9831188865430837E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7727835861936012     
 Born           1   3.4870569042511304E-002
 Born           2   8.9831188864605122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4067382880075119     
 Born           1   3.4870569042519020E-002
 Born           2   8.9831188856917085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2057001371239870     
 Born           1   3.6566102983253142E-002
 Born           2   9.8973757203878432E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6125140514880432     
 Born           1   3.4870569042522302E-002
 Born           2   8.9831188855974087E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4067382880061494     
 Born           1   3.4870569042511679E-002
 Born           2   8.9831188860570602E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6122674455837780     
 Born           1   3.6566102983269400E-002
 Born           2   9.8973757197531959E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2010381818831508     
 Born           1   3.4870569042518465E-002
 Born           2   8.9831188859781751E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4067382880075501     
 Born           1   3.4870569042511769E-002
 Born           2   8.9831188860356649E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7727835861933832     
 Born           1   3.4870569042522760E-002
 Born           2   8.9831188853807919E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2057001371240021     
 Born           1   3.6566102983245620E-002
 Born           2   9.8973757212581499E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   61.034386140821894     
 Born           1   2.8023495350802848E-002
 Born           2   5.3596967386793033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.402051245930600     
 Born           1   3.7022010837965545E-002
 Born           2   1.0194811262967392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2282867845792342     
 Born           1   3.5270818846302461E-002
 Born           2   9.2439650373496961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7982303069100327     
 Born           1   3.5270818846299103E-002
 Born           2   9.2439650374743007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4613594399361540     
 Born           1   3.5270818846289104E-002
 Born           2   9.2439650386506953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2330726925247748     
 Born           1   3.7022010837979860E-002
 Born           2   1.0194811261385400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6614931684639638     
 Born           1   3.5270818846277134E-002
 Born           2   9.2439650390698113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4613594399347622     
 Born           1   3.5270818846281742E-002
 Born           2   9.2439650387641557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6612468891001253     
 Born           1   3.7022010837979930E-002
 Born           2   1.0194811262374579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2282867845792387     
 Born           1   3.5270818846297507E-002
 Born           2   9.2439650371974958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4613594399361896     
 Born           1   3.5270818846291234E-002
 Born           2   9.2439650384248370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7982303069098067     
 Born           1   3.5270818846298964E-002
 Born           2   9.2439650369960144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2330726925247970     
 Born           1   3.7022010837979069E-002
 Born           2   1.0194811262999834E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   850.50930427015840     
 Born           1   2.8023495350802848E-002
 Born           2   5.3596967386793033E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.402051245930600     
 Born           1   3.7022010837965545E-002
 Born           2   1.0194811262967392E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2282867845792342     
 Born           1   3.5270818846302461E-002
 Born           2   9.2439650373496961E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7982303069100327     
 Born           1   3.5270818846299103E-002
 Born           2   9.2439650374743007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4613594399361540     
 Born           1   3.5270818846289104E-002
 Born           2   9.2439650386506953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2330726925247748     
 Born           1   3.7022010837979860E-002
 Born           2   1.0194811261385400E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6614931684639638     
 Born           1   3.5270818846277134E-002
 Born           2   9.2439650390698113E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4613594399347622     
 Born           1   3.5270818846281742E-002
 Born           2   9.2439650387641557E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6612468891001253     
 Born           1   3.7022010837979930E-002
 Born           2   1.0194811262374579E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2282867845792387     
 Born           1   3.5270818846297507E-002
 Born           2   9.2439650371974958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4613594399361896     
 Born           1   3.5270818846291234E-002
 Born           2   9.2439650384248370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7982303069098067     
 Born           1   3.5270818846298964E-002
 Born           2   9.2439650369960144E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2330726925247970     
 Born           1   3.7022010837979069E-002
 Born           2   1.0194811262999834E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   66.035001838149597     
 Born           1   2.7893038619812394E-002
 Born           2   5.4131235993131477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.150234582653757     
 Born           1   3.7142688636373031E-002
 Born           2   1.0403436675095299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2262667852034737     
 Born           1   3.5351300739280847E-002
 Born           2   9.4240565714133503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7983071496228860     
 Born           1   3.5351300739265519E-002
 Born           2   9.4240565710600860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4574005819496030     
 Born           1   3.5351300739277718E-002
 Born           2   9.4240565705631067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2311338407080599     
 Born           1   3.7142688636382176E-002
 Born           2   1.0403436674835410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6591328233760780     
 Born           1   3.5351300739268017E-002
 Born           2   9.4240565707743622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4574005819481943     
 Born           1   3.5351300739268239E-002
 Born           2   9.4240565712487182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6588891254797096     
 Born           1   3.7142688636376382E-002
 Born           2   1.0403436674365462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2262667852034772     
 Born           1   3.5351300739266026E-002
 Born           2   9.4240565708510166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4574005819496296     
 Born           1   3.5351300739258393E-002
 Born           2   9.4240565712188403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7983071496226537     
 Born           1   3.5351300739260447E-002
 Born           2   9.4240565713591225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2311338407080727     
 Born           1   3.7142688636385639E-002
 Born           2   1.0403436674375108E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   820.47522098330126     
 Born           1   2.7893038619812394E-002
 Born           2   5.4131235993131477E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.150234582653757     
 Born           1   3.7142688636373031E-002
 Born           2   1.0403436675095299E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2262667852034737     
 Born           1   3.5351300739280847E-002
 Born           2   9.4240565714133503E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7983071496228860     
 Born           1   3.5351300739265519E-002
 Born           2   9.4240565710600860E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4574005819496030     
 Born           1   3.5351300739277718E-002
 Born           2   9.4240565705631067E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2311338407080599     
 Born           1   3.7142688636382176E-002
 Born           2   1.0403436674835410E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6591328233760780     
 Born           1   3.5351300739268017E-002
 Born           2   9.4240565707743622E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4574005819481943     
 Born           1   3.5351300739268239E-002
 Born           2   9.4240565712487182E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6588891254797096     
 Born           1   3.7142688636376382E-002
 Born           2   1.0403436674365462E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2262667852034772     
 Born           1   3.5351300739266026E-002
 Born           2   9.4240565708510166E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4574005819496296     
 Born           1   3.5351300739258393E-002
 Born           2   9.4240565712188403E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7983071496226537     
 Born           1   3.5351300739260447E-002
 Born           2   9.4240565713591225E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2311338407080727     
 Born           1   3.7142688636385639E-002
 Born           2   1.0403436674375108E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   68.386756199226440     
 Born           1   2.7451541529510331E-002
 Born           2   5.4037801184982532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.636588139732302     
 Born           1   3.6864070301866073E-002
 Born           2   1.0496978836541854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1900031052403341     
 Born           1   3.5052699109887467E-002
 Born           2   9.5000174524039390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7686119281469850     
 Born           1   3.5052699109899645E-002
 Born           2   9.5000174514071114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3848999620253757     
 Born           1   3.5052699109892956E-002
 Born           2   9.5000174520844192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1948969078630536     
 Born           1   3.6864070301857718E-002
 Born           2   1.0496978836292845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5966514332806403     
 Born           1   3.5052699109891811E-002
 Born           2   9.5000174521298988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3848999620239759     
 Born           1   3.5052699109898361E-002
 Born           2   9.5000174515293050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5964128282478942     
 Born           1   3.6864070301849128E-002
 Born           2   1.0496978837009568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1900031052403395     
 Born           1   3.5052699109895752E-002
 Born           2   9.5000174522217416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3848999620254094     
 Born           1   3.5052699109892921E-002
 Born           2   9.5000174516503115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7686119281467474     
 Born           1   3.5052699109899353E-002
 Born           2   9.5000174514763079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1948969078630709     
 Born           1   3.6864070301863908E-002
 Born           2   1.0496978836406104E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   784.50205146419341     
 Born           1   2.7451541529510331E-002
 Born           2   5.4037801184982532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.636588139732302     
 Born           1   3.6864070301866073E-002
 Born           2   1.0496978836541854E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1900031052403341     
 Born           1   3.5052699109887467E-002
 Born           2   9.5000174524039390E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7686119281469850     
 Born           1   3.5052699109899645E-002
 Born           2   9.5000174514071114E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3848999620253757     
 Born           1   3.5052699109892956E-002
 Born           2   9.5000174520844192E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1948969078630536     
 Born           1   3.6864070301857718E-002
 Born           2   1.0496978836292845E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5966514332806403     
 Born           1   3.5052699109891811E-002
 Born           2   9.5000174521298988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3848999620239759     
 Born           1   3.5052699109898361E-002
 Born           2   9.5000174515293050E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5964128282478942     
 Born           1   3.6864070301849128E-002
 Born           2   1.0496978837009568E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1900031052403395     
 Born           1   3.5052699109895752E-002
 Born           2   9.5000174522217416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3848999620254094     
 Born           1   3.5052699109892921E-002
 Born           2   9.5000174516503115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7686119281467474     
 Born           1   3.5052699109899353E-002
 Born           2   9.5000174514763079E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1948969078630709     
 Born           1   3.6864070301863908E-002
 Born           2   1.0496978836406104E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.520420864222558     
 Born           1   2.6726055962434624E-002
 Born           2   5.3327744218906153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.818577392229352     
 Born           1   3.6197819045160250E-002
 Born           2   1.0469542157535015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1211338309876568     
 Born           1   3.4387888479139969E-002
 Born           2   9.4669778248058213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7104748388558586     
 Born           1   3.4387888479125182E-002
 Born           2   9.4669778249374285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2471318998641721     
 Born           1   3.4387888479132683E-002
 Born           2   9.4669778252911494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1259981270129296     
 Born           1   3.6197819045169555E-002
 Born           2   1.0469542156185931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4768661507707002     
 Born           1   3.4387888479131427E-002
 Born           2   9.4669778253247435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2471318998627865     
 Born           1   3.4387888479131018E-002
 Born           2   9.4669778248031704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4766349005749806     
 Born           1   3.6197819045157086E-002
 Born           2   1.0469542158357157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1211338309876613     
 Born           1   3.4387888479131178E-002
 Born           2   9.4669778245305274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2471318998642085     
 Born           1   3.4387888479137950E-002
 Born           2   9.4669778248559331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7104748388556210     
 Born           1   3.4387888479139803E-002
 Born           2   9.4669778249618664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1259981270129473     
 Born           1   3.6197819045164455E-002
 Born           2   1.0469542156986041E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   744.47180950045106     
 Born           1   2.6726055962434624E-002
 Born           2   5.3327744218906153E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.818577392229352     
 Born           1   3.6197819045160250E-002
 Born           2   1.0469542157535015E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1211338309876568     
 Born           1   3.4387888479139969E-002
 Born           2   9.4669778248058213E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7104748388558586     
 Born           1   3.4387888479125182E-002
 Born           2   9.4669778249374285E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2471318998641721     
 Born           1   3.4387888479132683E-002
 Born           2   9.4669778252911494E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1259981270129296     
 Born           1   3.6197819045169555E-002
 Born           2   1.0469542156185931E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4768661507707002     
 Born           1   3.4387888479131427E-002
 Born           2   9.4669778253247435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2471318998627865     
 Born           1   3.4387888479131018E-002
 Born           2   9.4669778248031704E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4766349005749806     
 Born           1   3.6197819045157086E-002
 Born           2   1.0469542158357157E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1211338309876613     
 Born           1   3.4387888479131178E-002
 Born           2   9.4669778245305274E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2471318998642085     
 Born           1   3.4387888479137950E-002
 Born           2   9.4669778248559331E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7104748388556210     
 Born           1   3.4387888479139803E-002
 Born           2   9.4669778249618664E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1259981270129473     
 Born           1   3.6197819045164455E-002
 Born           2   1.0469542156986041E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.502181107388878     
 Born           1   2.5804454047450350E-002
 Born           2   5.2139150751362182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.724790611262689     
 Born           1   3.5236956110892795E-002
 Born           2   1.0339506388883032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0282343627017689     
 Born           1   3.3446836079092719E-002
 Born           2   9.3419876130208918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312633023317971     
 Born           1   3.3446836079088320E-002
 Born           2   9.3419876130308989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0612567010551377     
 Born           1   3.3446836079095606E-002
 Born           2   9.3419876127794752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0330224031169037     
 Born           1   3.5236956110891671E-002
 Born           2   1.0339506388681865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3147763412107016     
 Born           1   3.3446836079083921E-002
 Born           2   9.3419876131349227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0612567010537886     
 Born           1   3.3446836079080743E-002
 Born           2   9.3419876134432210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3145539602869576     
 Born           1   3.5236956110884073E-002
 Born           2   1.0339506389146069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0282343627017809     
 Born           1   3.3446836079096424E-002
 Born           2   9.3419876129718262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0612567010551741     
 Born           1   3.3446836079088632E-002
 Born           2   9.3419876126825285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6312633023315666     
 Born           1   3.3446836079098249E-002
 Born           2   9.3419876130952314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0330224031169228     
 Born           1   3.5236956110892552E-002
 Born           2   1.0339506389437386E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   703.43679430405984     
 Born           1   2.5804454047450350E-002
 Born           2   5.2139150751362182E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.724790611262689     
 Born           1   3.5236956110892795E-002
 Born           2   1.0339506388883032E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0282343627017689     
 Born           1   3.3446836079092719E-002
 Born           2   9.3419876130208918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6312633023317971     
 Born           1   3.3446836079088320E-002
 Born           2   9.3419876130308989E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0612567010551377     
 Born           1   3.3446836079095606E-002
 Born           2   9.3419876127794752E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0330224031169037     
 Born           1   3.5236956110891671E-002
 Born           2   1.0339506388681865E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3147763412107016     
 Born           1   3.3446836079083921E-002
 Born           2   9.3419876131349227E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0612567010537886     
 Born           1   3.3446836079080743E-002
 Born           2   9.3419876134432210E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3145539602869576     
 Born           1   3.5236956110884073E-002
 Born           2   1.0339506389146069E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0282343627017809     
 Born           1   3.3446836079096424E-002
 Born           2   9.3419876129718262E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0612567010551741     
 Born           1   3.3446836079088632E-002
 Born           2   9.3419876126825285E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6312633023315666     
 Born           1   3.3446836079098249E-002
 Born           2   9.3419876130952314E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0330224031169228     
 Born           1   3.5236956110892552E-002
 Born           2   1.0339506389437386E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.974551964230272     
 Born           1   2.4808569540610496E-002
 Born           2   5.0691961568212247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.447101927895412     
 Born           1   3.4128088362662713E-002
 Born           2   1.0143435089897615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9242935599019551     
 Born           1   3.2369855399073368E-002
 Born           2   9.1584117496355333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422084047087266     
 Born           1   3.2369855399069461E-002
 Born           2   9.1584117502510403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8532699029439250     
 Born           1   3.2369855399079314E-002
 Born           2   9.1584117503231642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9289764137006800     
 Born           1   3.4128088362667813E-002
 Born           2   1.0143435089977497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1331459498417598     
 Born           1   3.2369855399081660E-002
 Born           2   9.1584117491062407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8532699029426150     
 Born           1   3.2369855399070446E-002
 Born           2   9.1584117503065637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1329329193071951     
 Born           1   3.4128088362668688E-002
 Born           2   1.0143435089783406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9242935599019590     
 Born           1   3.2369855399080195E-002
 Born           2   9.1584117495675064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8532699029439668     
 Born           1   3.2369855399077295E-002
 Born           2   9.1584117490748314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5422084047085081     
 Born           1   3.2369855399079175E-002
 Born           2   9.1584117498033570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9289764137006951     
 Born           1   3.4128088362669853E-002
 Born           2   1.0143435089639611E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   664.72760911742068     
 Born           1   2.4808569540610496E-002
 Born           2   5.0691961568212247E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.447101927895412     
 Born           1   3.4128088362662713E-002
 Born           2   1.0143435089897615E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9242935599019551     
 Born           1   3.2369855399073368E-002
 Born           2   9.1584117496355333E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5422084047087266     
 Born           1   3.2369855399069461E-002
 Born           2   9.1584117502510403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8532699029439250     
 Born           1   3.2369855399079314E-002
 Born           2   9.1584117503231642E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9289764137006800     
 Born           1   3.4128088362667813E-002
 Born           2   1.0143435089977497E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1331459498417598     
 Born           1   3.2369855399081660E-002
 Born           2   9.1584117491062407E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8532699029426150     
 Born           1   3.2369855399070446E-002
 Born           2   9.1584117503065637E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1329329193071951     
 Born           1   3.4128088362668688E-002
 Born           2   1.0143435089783406E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9242935599019590     
 Born           1   3.2369855399080195E-002
 Born           2   9.1584117495675064E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8532699029439668     
 Born           1   3.2369855399077295E-002
 Born           2   9.1584117490748314E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5422084047085081     
 Born           1   3.2369855399079175E-002
 Born           2   9.1584117498033570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9289764137006951     
 Born           1   3.4128088362669853E-002
 Born           2   1.0143435089639611E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.848990164963865     
 Born           1   2.3859931961806032E-002
 Born           2   4.9221248299929163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.081496262800981     
 Born           1   3.3028552491472629E-002
 Born           2   9.9242992916177063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8229874622402926     
 Born           1   3.1306796373115675E-002
 Born           2   8.9552485110293406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4551727932051852     
 Born           1   3.1306796373109673E-002
 Born           2   8.9552485113525250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505441236560774     
 Born           1   3.1306796373113330E-002
 Born           2   8.9552485111525141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275567370309980     
 Born           1   3.3028552491470346E-002
 Born           2   9.9242992917462249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9559667254687163     
 Born           1   3.1306796373102845E-002
 Born           2   8.9552485120198081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505441236548046     
 Born           1   3.1306796373102033E-002
 Born           2   8.9552485119092113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9557624895766352     
 Born           1   3.3028552491470901E-002
 Born           2   9.9242992919916829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8229874622402948     
 Born           1   3.1306796373114919E-002
 Born           2   8.9552485111227650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505441236561014     
 Born           1   3.1306796373106627E-002
 Born           2   8.9552485108544642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4551727932049601     
 Born           1   3.1306796373110811E-002
 Born           2   8.9552485112712302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8275567370310131     
 Born           1   3.3028552491472407E-002
 Born           2   9.9242992922027201E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   631.11682144450583     
 Born           1   2.3859931961806032E-002
 Born           2   4.9221248299929163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.081496262800981     
 Born           1   3.3028552491472629E-002
 Born           2   9.9242992916177063E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8229874622402926     
 Born           1   3.1306796373115675E-002
 Born           2   8.9552485110293406E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4551727932051852     
 Born           1   3.1306796373109673E-002
 Born           2   8.9552485113525250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6505441236560774     
 Born           1   3.1306796373113330E-002
 Born           2   8.9552485111525141E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8275567370309980     
 Born           1   3.3028552491470346E-002
 Born           2   9.9242992917462249E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9559667254687163     
 Born           1   3.1306796373102845E-002
 Born           2   8.9552485120198081E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6505441236548046     
 Born           1   3.1306796373102033E-002
 Born           2   8.9552485119092113E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9557624895766352     
 Born           1   3.3028552491470901E-002
 Born           2   9.9242992919916829E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8229874622402948     
 Born           1   3.1306796373114919E-002
 Born           2   8.9552485111227650E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6505441236561014     
 Born           1   3.1306796373106627E-002
 Born           2   8.9552485108544642E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4551727932049601     
 Born           1   3.1306796373110811E-002
 Born           2   8.9552485112712302E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8275567370310131     
 Born           1   3.3028552491472407E-002
 Born           2   9.9242992922027201E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.970543805917153     
 Born           1   2.3056401683544225E-002
 Born           2   4.7926430871148203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.721566558912533     
 Born           1   3.2072613769693517E-002
 Born           2   9.7210266287185078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358236732826855     
 Born           1   3.0385086012914463E-002
 Born           2   8.7677097289024284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3801618282509773     
 Born           1   3.0385086012903038E-002
 Born           2   8.7677097294619824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4761129750753685     
 Born           1   3.0385086012909159E-002
 Born           2   8.7677097293229945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7402893812958649     
 Born           1   3.2072613769696993E-002
 Born           2   9.7210266286829947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8034412499057932     
 Born           1   3.0385086012898965E-002
 Born           2   8.7677097293881225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4761129750741224     
 Born           1   3.0385086012907778E-002
 Born           2   8.7677097285270369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8032444126174969     
 Born           1   3.2072613769686287E-002
 Born           2   9.7210266294177355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358236732826846     
 Born           1   3.0385086012917891E-002
 Born           2   8.7677097291229565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4761129750753996     
 Born           1   3.0385086012907899E-002
 Born           2   8.7677097289916731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3801618282507571     
 Born           1   3.0385086012911889E-002
 Born           2   8.7677097289857940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7402893812958853     
 Born           1   3.2072613769690235E-002
 Born           2   9.7210266292362252E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   604.43790641752389     
 Born           1   2.3056401683544225E-002
 Born           2   4.7926430871148203E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.721566558912533     
 Born           1   3.2072613769693517E-002
 Born           2   9.7210266287185078E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7358236732826855     
 Born           1   3.0385086012914463E-002
 Born           2   8.7677097289024284E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3801618282509773     
 Born           1   3.0385086012903038E-002
 Born           2   8.7677097294619824E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4761129750753685     
 Born           1   3.0385086012909159E-002
 Born           2   8.7677097293229945E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7402893812958649     
 Born           1   3.2072613769696993E-002
 Born           2   9.7210266286829947E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8034412499057932     
 Born           1   3.0385086012898965E-002
 Born           2   8.7677097293881225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4761129750741224     
 Born           1   3.0385086012907778E-002
 Born           2   8.7677097285270369E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8032444126174969     
 Born           1   3.2072613769686287E-002
 Born           2   9.7210266294177355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7358236732826846     
 Born           1   3.0385086012917891E-002
 Born           2   8.7677097291229565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4761129750753996     
 Born           1   3.0385086012907899E-002
 Born           2   8.7677097289916731E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3801618282507571     
 Born           1   3.0385086012911889E-002
 Born           2   8.7677097289857940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7402893812958853     
 Born           1   3.2072613769690235E-002
 Born           2   9.7210266292362252E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.927564958563575     
 Born           1   2.2464951196634449E-002
 Born           2   4.6950673347409503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.435276137322663     
 Born           1   3.1357071102621308E-002
 Born           2   9.5630939546174616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6709945512187065     
 Born           1   2.9696307835029440E-002
 Born           2   8.6223903200818218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243137773493752     
 Born           1   2.9696307835026071E-002
 Born           2   8.6223903205427405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3463750055541173     
 Born           1   2.9696307835031601E-002
 Born           2   8.6223903204227790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6753805365771499     
 Born           1   3.1357071102618338E-002
 Born           2   9.5630939545328749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6899616283165706     
 Born           1   2.9696307835024457E-002
 Born           2   8.6223903202441431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3463750055529102     
 Born           1   2.9696307835019951E-002
 Born           2   8.6223903201849633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6897702162797703     
 Born           1   3.1357071102619510E-002
 Born           2   9.5630939548763881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6709945512187123     
 Born           1   2.9696307835035386E-002
 Born           2   8.6223903201608899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3463750055541546     
 Born           1   2.9696307835025460E-002
 Born           2   8.6223903203518166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3243137773491642     
 Born           1   2.9696307835028871E-002
 Born           2   8.6223903204370308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6753805365771592     
 Born           1   3.1357071102619621E-002
 Born           2   9.5630939549926118E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   585.65579960198454     
 Born           1   2.2464951196634449E-002
 Born           2   4.6950673347409503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.435276137322663     
 Born           1   3.1357071102621308E-002
 Born           2   9.5630939546174616E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6709945512187065     
 Born           1   2.9696307835029440E-002
 Born           2   8.6223903200818218E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3243137773493752     
 Born           1   2.9696307835026071E-002
 Born           2   8.6223903205427405E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3463750055541173     
 Born           1   2.9696307835031601E-002
 Born           2   8.6223903204227790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6753805365771499     
 Born           1   3.1357071102618338E-002
 Born           2   9.5630939545328749E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6899616283165706     
 Born           1   2.9696307835024457E-002
 Born           2   8.6223903202441431E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3463750055529102     
 Born           1   2.9696307835019951E-002
 Born           2   8.6223903201849633E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6897702162797703     
 Born           1   3.1357071102619510E-002
 Born           2   9.5630939548763881E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6709945512187123     
 Born           1   2.9696307835035386E-002
 Born           2   8.6223903201608899E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3463750055541546     
 Born           1   2.9696307835025460E-002
 Born           2   8.6223903203518166E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3243137773491642     
 Born           1   2.9696307835028871E-002
 Born           2   8.6223903204370308E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6753805365771592     
 Born           1   3.1357071102619621E-002
 Born           2   9.5630939549926118E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   22.030257018321187     
 Born           1   2.2125095844606722E-002
 Born           2   4.6382467667959166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.264225459434542     
 Born           1   3.0941846986809459E-002
 Born           2   9.4695573720260794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6335109733416262     
 Born           1   2.9296990256215186E-002
 Born           2   8.5364463034939592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2920038768932929     
 Born           1   2.9296990256210347E-002
 Born           2   8.5364463032619101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2713608613909262     
 Born           1   2.9296990256215794E-002
 Born           2   8.5364463037238195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6378499718297177     
 Born           1   3.0941846986808460E-002
 Born           2   9.4695573719503641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6243365894806088     
 Born           1   2.9296990256210683E-002
 Born           2   8.5364463032615930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2713608613897245     
 Born           1   2.9296990256211578E-002
 Born           2   8.5364463032636597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6241482885980725     
 Born           1   3.0941846986804043E-002
 Born           2   9.4695573723687618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6335109733416289     
 Born           1   2.9296990256213788E-002
 Born           2   8.5364463034632532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2713608613909564     
 Born           1   2.9296990256207227E-002
 Born           2   8.5364463034565962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2920038768930788     
 Born           1   2.9296990256212355E-002
 Born           2   8.5364463037753273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6378499718297328     
 Born           1   3.0941846986809032E-002
 Born           2   9.4695573720827587E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   575.15482135446064     
 Born           1   2.2125095844606722E-002
 Born           2   4.6382467667959166E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.264225459434542     
 Born           1   3.0941846986809459E-002
 Born           2   9.4695573720260794E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6335109733416262     
 Born           1   2.9296990256215186E-002
 Born           2   8.5364463034939592E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2920038768932929     
 Born           1   2.9296990256210347E-002
 Born           2   8.5364463032619101E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2713608613909262     
 Born           1   2.9296990256215794E-002
 Born           2   8.5364463037238195E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6378499718297177     
 Born           1   3.0941846986808460E-002
 Born           2   9.4695573719503641E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6243365894806088     
 Born           1   2.9296990256210683E-002
 Born           2   8.5364463032615930E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2713608613897245     
 Born           1   2.9296990256211578E-002
 Born           2   8.5364463032636597E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6241482885980725     
 Born           1   3.0941846986804043E-002
 Born           2   9.4695573723687618E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6335109733416289     
 Born           1   2.9296990256213788E-002
 Born           2   8.5364463034632532E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2713608613909564     
 Born           1   2.9296990256207227E-002
 Born           2   8.5364463034565962E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2920038768930788     
 Born           1   2.9296990256212355E-002
 Born           2   8.5364463037753273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6378499718297328     
 Born           1   3.0941846986809032E-002
 Born           2   9.4695573720827587E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.418667231662113     
 Born           1   2.0799929135373346E-002
 Born           2   4.4121963304652314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.562699689517451     
 Born           1   2.9297819670020830E-002
 Born           2   9.0880087648233517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859127204021303     
 Born           1   2.7718180189193666E-002
 Born           2   8.1865773806518214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1646634239824638     
 Born           1   2.7718180189189392E-002
 Born           2   8.1865773799565659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9759739720056819     
 Born           1   2.7718180189195706E-002
 Born           2   8.1865773798887179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4900613412280186     
 Born           1   2.9297819670021683E-002
 Born           2   9.0880087649419024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3658532250082152     
 Born           1   2.7718180189191272E-002
 Born           2   8.1865773802502492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9759739720045433     
 Born           1   2.7718180189196868E-002
 Born           2   8.1865773797718260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3656770206403221     
 Born           1   2.9297819670020740E-002
 Born           2   9.0880087654789715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4859127204021454     
 Born           1   2.7718180189195033E-002
 Born           2   8.1865773801348426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9759739720057183     
 Born           1   2.7718180189194096E-002
 Born           2   8.1865773800840925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1646634239822684     
 Born           1   2.7718180189195672E-002
 Born           2   8.1865773799797759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4900613412280324     
 Born           1   2.9297819670025795E-002
 Born           2   9.0880087651984097E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   536.01937345766021     
 Born           1   2.0799929135373346E-002
 Born           2   4.4121963304652314E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.562699689517451     
 Born           1   2.9297819670020830E-002
 Born           2   9.0880087648233517E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4859127204021303     
 Born           1   2.7718180189193666E-002
 Born           2   8.1865773806518214E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1646634239824638     
 Born           1   2.7718180189189392E-002
 Born           2   8.1865773799565659E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9759739720056819     
 Born           1   2.7718180189195706E-002
 Born           2   8.1865773798887179E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4900613412280186     
 Born           1   2.9297819670021683E-002
 Born           2   9.0880087649419024E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3658532250082152     
 Born           1   2.7718180189191272E-002
 Born           2   8.1865773802502492E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9759739720045433     
 Born           1   2.7718180189196868E-002
 Born           2   8.1865773797718260E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3656770206403221     
 Born           1   2.9297819670020740E-002
 Born           2   9.0880087654789715E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4859127204021454     
 Born           1   2.7718180189195033E-002
 Born           2   8.1865773801348426E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9759739720057183     
 Born           1   2.7718180189194096E-002
 Born           2   8.1865773800840925E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1646634239822684     
 Born           1   2.7718180189195672E-002
 Born           2   8.1865773799797759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4900613412280324     
 Born           1   2.9297819670025795E-002
 Born           2   9.0880087651984097E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.60308170271439     
 Born           1   1.6400882017548371E-002
 Born           2   3.6229868956332787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0513812470357529     
 Born           1   2.3617137606758650E-002
 Born           2   7.6748959401923782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9829543230253122     
 Born           1   2.2282172966914211E-002
 Born           2   6.8965573922564476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7297328863837207     
 Born           1   2.2282172966907671E-002
 Born           2   6.8965573920340209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9693612126466959     
 Born           1   2.2282172966914916E-002
 Born           2   6.8965573920815184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9864069990144966     
 Born           1   2.3617137606760073E-002
 Born           2   7.6748959405199577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4844028799060704     
 Born           1   2.2282172966913583E-002
 Born           2   6.8965573921350102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9693612126457589     
 Born           1   2.2282172966910065E-002
 Born           2   6.8965573920682383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4842665363449088     
 Born           1   2.3617137606759115E-002
 Born           2   7.6748959400452411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9829543230253255     
 Born           1   2.2282172966915474E-002
 Born           2   6.8965573920304376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9693612126467293     
 Born           1   2.2282172966913451E-002
 Born           2   6.8965573919357840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7297328863835477     
 Born           1   2.2282172966912501E-002
 Born           2   6.8965573921450567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9864069990145101     
 Born           1   2.3617137606754910E-002
 Born           2   7.6748959401732204E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.61716104530564     
 Born           1   1.6400882017548371E-002
 Born           2   3.6229868956332787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0513812470357529     
 Born           1   2.3617137606758650E-002
 Born           2   7.6748959401923782E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9829543230253122     
 Born           1   2.2282172966914211E-002
 Born           2   6.8965573922564476E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7297328863837207     
 Born           1   2.2282172966907671E-002
 Born           2   6.8965573920340209E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9693612126466959     
 Born           1   2.2282172966914916E-002
 Born           2   6.8965573920815184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9864069990144966     
 Born           1   2.3617137606760073E-002
 Born           2   7.6748959405199577E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4844028799060704     
 Born           1   2.2282172966913583E-002
 Born           2   6.8965573921350102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9693612126457589     
 Born           1   2.2282172966910065E-002
 Born           2   6.8965573920682383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4842665363449088     
 Born           1   2.3617137606759115E-002
 Born           2   7.6748959400452411E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9829543230253255     
 Born           1   2.2282172966915474E-002
 Born           2   6.8965573920304376E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9693612126467293     
 Born           1   2.2282172966913451E-002
 Born           2   6.8965573919357840E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7297328863835477     
 Born           1   2.2282172966912501E-002
 Born           2   6.8965573921450567E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9864069990145101     
 Born           1   2.3617137606754910E-002
 Born           2   7.6748959401732204E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.439017012671172     
 Born           1   1.2515829498193423E-002
 Born           2   2.8864212026878039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8545325262137675     
 Born           1   1.8379530184140177E-002
 Born           2   6.2833385718259293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5263086071397627     
 Born           1   1.7289482638325956E-002
 Born           2   5.6311051263681705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3338079489538899     
 Born           1   1.7289482638320777E-002
 Born           2   5.6311051262854411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0553881177543456     
 Born           1   1.7289482638325544E-002
 Born           2   5.6311051261417518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290796429144813     
 Born           1   1.8379530184137231E-002
 Born           2   6.2833385723009617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6834613115997974     
 Born           1   1.7289482638323694E-002
 Born           2   5.6311051261502445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0553881177536031     
 Born           1   1.7289482638321120E-002
 Born           2   5.6311051262943248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6833597187594176     
 Born           1   1.8379530184139570E-002
 Born           2   6.2833385719274107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5263086071397702     
 Born           1   1.7289482638327355E-002
 Born           2   5.6311051263309858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0553881177543634     
 Born           1   1.7289482638322213E-002
 Born           2   5.6311051258493276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3338079489537573     
 Born           1   1.7289482638323354E-002
 Born           2   5.6311051261827997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290796429144866     
 Born           1   1.8379530184141589E-002
 Born           2   6.2833385719715513E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.79284257529503     
 Born           1   1.2515829498193423E-002
 Born           2   2.8864212026878039E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8545325262137675     
 Born           1   1.8379530184140177E-002
 Born           2   6.2833385718259293E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5263086071397627     
 Born           1   1.7289482638325956E-002
 Born           2   5.6311051263681705E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3338079489538899     
 Born           1   1.7289482638320777E-002
 Born           2   5.6311051262854411E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0553881177543456     
 Born           1   1.7289482638325544E-002
 Born           2   5.6311051261417518E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5290796429144813     
 Born           1   1.8379530184137231E-002
 Born           2   6.2833385723009617E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6834613115997974     
 Born           1   1.7289482638323694E-002
 Born           2   5.6311051261502445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0553881177536031     
 Born           1   1.7289482638321120E-002
 Born           2   5.6311051262943248E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6833597187594176     
 Born           1   1.8379530184139570E-002
 Born           2   6.2833385719274107E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5263086071397702     
 Born           1   1.7289482638327355E-002
 Born           2   5.6311051263309858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0553881177543634     
 Born           1   1.7289482638322213E-002
 Born           2   5.6311051258493276E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3338079489537573     
 Born           1   1.7289482638323354E-002
 Born           2   5.6311051261827997E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5290796429144866     
 Born           1   1.8379530184141589E-002
 Born           2   6.2833385719715513E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.330346498546859     
 Born           1   1.1913708289242155E-002
 Born           2   2.8221144108186135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0156158672222952     
 Born           1   1.7753252060931157E-002
 Born           2   6.2165614778287250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4638400019012374     
 Born           1   1.6668331191010074E-002
 Born           2   5.5657631246607726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2808401707512929     
 Born           1   1.6668331191006490E-002
 Born           2   5.5657631248299155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9304199491513678     
 Born           1   1.6668331191009158E-002
 Born           2   5.5657631246188316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4665800789014665     
 Born           1   1.7753252060927593E-002
 Born           2   6.2165614776616982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5745418381040590     
 Born           1   1.6668331191004346E-002
 Born           2   5.5657631247570368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9304199491506382     
 Born           1   1.6668331191004880E-002
 Born           2   5.5657631249169011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5744468898591051     
 Born           1   1.7753252060927878E-002
 Born           2   6.2165614779468082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4638400019012392     
 Born           1   1.6668331191009262E-002
 Born           2   5.5657631246100258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9304199491513829     
 Born           1   1.6668331191005685E-002
 Born           2   5.5657631244283054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2808401707511534     
 Born           1   1.6668331191009047E-002
 Born           2   5.5657631244672926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4665800789014722     
 Born           1   1.7753252060927767E-002
 Born           2   6.2165614776614407E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.52637030232836     
 Born           1   1.1913708289242155E-002
 Born           2   2.8221144108186135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0156158672222952     
 Born           1   1.7753252060931157E-002
 Born           2   6.2165614778287250E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4638400019012374     
 Born           1   1.6668331191010074E-002
 Born           2   5.5657631246607726E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2808401707512929     
 Born           1   1.6668331191006490E-002
 Born           2   5.5657631248299155E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9304199491513678     
 Born           1   1.6668331191009158E-002
 Born           2   5.5657631246188316E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4665800789014665     
 Born           1   1.7753252060927593E-002
 Born           2   6.2165614776616982E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5745418381040590     
 Born           1   1.6668331191004346E-002
 Born           2   5.5657631247570368E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9304199491506382     
 Born           1   1.6668331191004880E-002
 Born           2   5.5657631249169011E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5744468898591051     
 Born           1   1.7753252060927878E-002
 Born           2   6.2165614779468082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4638400019012392     
 Born           1   1.6668331191009262E-002
 Born           2   5.5657631246100258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9304199491513829     
 Born           1   1.6668331191005685E-002
 Born           2   5.5657631244283054E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2808401707511534     
 Born           1   1.6668331191009047E-002
 Born           2   5.5657631244672926E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4665800789014722     
 Born           1   1.7753252060927767E-002
 Born           2   6.2165614776614407E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.923785675263062     
 Born           1   1.2288137008251276E-002
 Born           2   3.0078589937951336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3437718447632339     
 Born           1   1.8708226687090143E-002
 Born           2   6.6985128168899034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5286791563013966     
 Born           1   1.7522864150521174E-002
 Born           2   5.9934242795524766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3398681733987392     
 Born           1   1.7522864150517570E-002
 Born           2   5.9934242794561704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603408546355420     
 Born           1   1.7522864150518954E-002
 Born           2   5.9934242792954509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5316618125049204     
 Born           1   1.8708226687091101E-002
 Born           2   6.6985128167735278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6898142159999239     
 Born           1   1.7522864150516279E-002
 Born           2   5.9934242794823572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603408546347692     
 Born           1   1.7522864150517233E-002
 Born           2   5.9934242795362617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6897187411979355     
 Born           1   1.8708226687093616E-002
 Born           2   6.6985128166531597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5286791563014019     
 Born           1   1.7522864150520453E-002
 Born           2   5.9934242795073793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0603408546355619     
 Born           1   1.7522864150514825E-002
 Born           2   5.9934242794045339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3398681733985931     
 Born           1   1.7522864150519762E-002
 Born           2   5.9934242795822021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5316618125049211     
 Born           1   1.8708226687091691E-002
 Born           2   6.6985128169020288E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.31618315593323     
 Born           1   1.2288137008251276E-002
 Born           2   3.0078589937951336E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3437718447632339     
 Born           1   1.8708226687090143E-002
 Born           2   6.6985128168899034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5286791563013966     
 Born           1   1.7522864150521174E-002
 Born           2   5.9934242795524766E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3398681733987392     
 Born           1   1.7522864150517570E-002
 Born           2   5.9934242794561704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0603408546355420     
 Born           1   1.7522864150518954E-002
 Born           2   5.9934242792954509E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5316618125049204     
 Born           1   1.8708226687091101E-002
 Born           2   6.6985128167735278E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6898142159999239     
 Born           1   1.7522864150516279E-002
 Born           2   5.9934242794823572E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0603408546347692     
 Born           1   1.7522864150517233E-002
 Born           2   5.9934242795362617E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6897187411979355     
 Born           1   1.8708226687093616E-002
 Born           2   6.6985128166531597E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5286791563014019     
 Born           1   1.7522864150520453E-002
 Born           2   5.9934242795073793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0603408546355619     
 Born           1   1.7522864150514825E-002
 Born           2   5.9934242794045339E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3398681733985931     
 Born           1   1.7522864150519762E-002
 Born           2   5.9934242795822021E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5316618125049211     
 Born           1   1.8708226687091691E-002
 Born           2   6.6985128169020288E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.266679569199582     
 Born           1   1.2706017969810494E-002
 Born           2   3.2072486309877934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9024695695984697     
 Born           1   1.9759643744602807E-002
 Born           2   7.2166792117245331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6008454215425070     
 Born           1   1.8466309582136520E-002
 Born           2   6.4535225226457430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4054260719810774     
 Born           1   1.8466309582137293E-002
 Born           2   6.4535225223245386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2049362202699392     
 Born           1   1.8466309582140641E-002
 Born           2   6.4535225222775506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6040908901323589     
 Born           1   1.9759643744604333E-002
 Born           2   7.2166792121167473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8180381484412846     
 Born           1   1.8466309582134705E-002
 Born           2   6.4535225227176459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2049362202691172     
 Born           1   1.8466309582132197E-002
 Born           2   6.4535225234166731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8179418666635079     
 Born           1   1.9759643744601676E-002
 Born           2   7.2166792119127317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6008454215425219     
 Born           1   1.8466309582139580E-002
 Born           2   6.4535225223378187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2049362202699578     
 Born           1   1.8466309582135559E-002
 Born           2   6.4535225229015225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4054260719809240     
 Born           1   1.8466309582142060E-002
 Born           2   6.4535225226450111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6040908901323718     
 Born           1   1.9759643744602911E-002
 Born           2   7.2166792118228743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.18221257959897     
 Born           1   1.2706017969810494E-002
 Born           2   3.2072486309877934E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9024695695984697     
 Born           1   1.9759643744602807E-002
 Born           2   7.2166792117245331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6008454215425070     
 Born           1   1.8466309582136520E-002
 Born           2   6.4535225226457430E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4054260719810774     
 Born           1   1.8466309582137293E-002
 Born           2   6.4535225223245386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2049362202699392     
 Born           1   1.8466309582140641E-002
 Born           2   6.4535225222775506E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6040908901323589     
 Born           1   1.9759643744604333E-002
 Born           2   7.2166792121167473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8180381484412846     
 Born           1   1.8466309582134705E-002
 Born           2   6.4535225227176459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2049362202691172     
 Born           1   1.8466309582132197E-002
 Born           2   6.4535225234166731E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8179418666635079     
 Born           1   1.9759643744601676E-002
 Born           2   7.2166792119127317E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6008454215425219     
 Born           1   1.8466309582139580E-002
 Born           2   6.4535225223378187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2049362202699578     
 Born           1   1.8466309582135559E-002
 Born           2   6.4535225229015225E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4054260719809240     
 Born           1   1.8466309582142060E-002
 Born           2   6.4535225226450111E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6040908901323718     
 Born           1   1.9759643744602911E-002
 Born           2   7.2166792118228743E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.344678154150053     
 Born           1   1.3147313367295504E-002
 Born           2   3.4104129947256485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.642219643127925     
 Born           1   2.0858197731543258E-002
 Born           2   7.7468824794384278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6770064292886593     
 Born           1   1.9454560619148516E-002
 Born           2   6.9245714542985062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4744746183302451     
 Born           1   1.9454560619143905E-002
 Born           2   6.9245714543396679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3575285204025276     
 Born           1   1.9454560619152111E-002
 Born           2   6.9245714543835361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6805221559770225     
 Born           1   2.0858197731542492E-002
 Born           2   7.7468824796744139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9532863581357871     
 Born           1   1.9454560619138132E-002
 Born           2   6.9245714550845487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3575285204016447     
 Born           1   1.9454560619146792E-002
 Born           2   6.9245714543710732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9531890062544184     
 Born           1   2.0858197731545677E-002
 Born           2   7.7468824794195789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6770064292886702     
 Born           1   1.9454560619149037E-002
 Born           2   6.9245714541373409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3575285204025458     
 Born           1   1.9454560619145345E-002
 Born           2   6.9245714547019554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4744746183300630     
 Born           1   1.9454560619148818E-002
 Born           2   6.9245714546427688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6805221559770309     
 Born           1   2.0858197731545930E-002
 Born           2   7.7468824787860498E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.50729882682060     
 Born           1   1.3147313367295504E-002
 Born           2   3.4104129947256485E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.642219643127925     
 Born           1   2.0858197731543258E-002
 Born           2   7.7468824794384278E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6770064292886593     
 Born           1   1.9454560619148516E-002
 Born           2   6.9245714542985062E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4744746183302451     
 Born           1   1.9454560619143905E-002
 Born           2   6.9245714543396679E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3575285204025276     
 Born           1   1.9454560619152111E-002
 Born           2   6.9245714543835361E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6805221559770225     
 Born           1   2.0858197731542492E-002
 Born           2   7.7468824796744139E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9532863581357871     
 Born           1   1.9454560619138132E-002
 Born           2   6.9245714550845487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3575285204016447     
 Born           1   1.9454560619146792E-002
 Born           2   6.9245714543710732E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9531890062544184     
 Born           1   2.0858197731545677E-002
 Born           2   7.7468824794195789E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6770064292886702     
 Born           1   1.9454560619149037E-002
 Born           2   6.9245714541373409E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3575285204025458     
 Born           1   1.9454560619145345E-002
 Born           2   6.9245714547019554E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4744746183300630     
 Born           1   1.9454560619148818E-002
 Born           2   6.9245714546427688E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6805221559770309     
 Born           1   2.0858197731545930E-002
 Born           2   7.7468824787860498E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.813200263722628     
 Born           1   1.3572534290189550E-002
 Born           2   3.6000855026852354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.423974955339355     
 Born           1   2.1908910849036498E-002
 Born           2   8.2451222374914937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7505030814622751     
 Born           1   2.0401890782287945E-002
 Born           2   7.3674249839929831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5409876493915926     
 Born           1   2.0401890782286748E-002
 Born           2   7.3674249843560987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5047764610430092     
 Born           1   2.0401890782291023E-002
 Born           2   7.3674249839133336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7542734173512307     
 Born           1   2.1908910849035849E-002
 Born           2   8.2451222378527214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0837393249237883     
 Born           1   2.0401890782284240E-002
 Born           2   7.3674249840021352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5047764610420673     
 Born           1   2.0401890782283206E-002
 Born           2   7.3674249842301266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0836407501645322     
 Born           1   2.1908910849040480E-002
 Born           2   8.2451222375239615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7505030814622733     
 Born           1   2.0401890782293996E-002
 Born           2   7.3674249843078395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5047764610430443     
 Born           1   2.0401890782284743E-002
 Born           2   7.3674249841711054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5409876493913925     
 Born           1   2.0401890782298121E-002
 Born           2   7.3674249831586462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7542734173512180     
 Born           1   2.1908910849040841E-002
 Born           2   8.2451222374670477E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.22266639784726     
 Born           1   1.3572534290189550E-002
 Born           2   3.6000855026852354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.423974955339355     
 Born           1   2.1908910849036498E-002
 Born           2   8.2451222374914937E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7505030814622751     
 Born           1   2.0401890782287945E-002
 Born           2   7.3674249839929831E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5409876493915926     
 Born           1   2.0401890782286748E-002
 Born           2   7.3674249843560987E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5047764610430092     
 Born           1   2.0401890782291023E-002
 Born           2   7.3674249839133336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7542734173512307     
 Born           1   2.1908910849035849E-002
 Born           2   8.2451222378527214E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0837393249237883     
 Born           1   2.0401890782284240E-002
 Born           2   7.3674249840021352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5047764610420673     
 Born           1   2.0401890782283206E-002
 Born           2   7.3674249842301266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0836407501645322     
 Born           1   2.1908910849040480E-002
 Born           2   8.2451222375239615E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7505030814622733     
 Born           1   2.0401890782293996E-002
 Born           2   7.3674249843078395E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5047764610430443     
 Born           1   2.0401890782284743E-002
 Born           2   7.3674249841711054E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5409876493913925     
 Born           1   2.0401890782298121E-002
 Born           2   7.3674249831586462E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7542734173512180     
 Born           1   2.1908910849040841E-002
 Born           2   8.2451222374670477E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   64.955898474451530     
 Born           1   1.3921966433645136E-002
 Born           2   3.7517888919484679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.996073224130386     
 Born           1   2.2768531706016663E-002
 Born           2   8.6469153434354132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8111019353232558     
 Born           1   2.1178410219048080E-002
 Born           2   7.7246802785621127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5957413862175411     
 Born           1   2.1178410219041443E-002
 Born           2   7.7246802785440593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6261795972981599     
 Born           1   2.1178410219051074E-002
 Born           2   7.7246802781761543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8150776769393575     
 Born           1   2.2768531706020015E-002
 Born           2   8.6469153428414737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1912529425453320     
 Born           1   2.1178410219036645E-002
 Born           2   7.7246802786575563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6261795972971784     
 Born           1   2.1178410219040798E-002
 Born           2   7.7246802784449660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1911532213825367     
 Born           1   2.2768531706019491E-002
 Born           2   8.6469153436034130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8111019353232569     
 Born           1   2.1178410219045759E-002
 Born           2   7.7246802786328135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6261795972981741     
 Born           1   2.1178410219038692E-002
 Born           2   7.7246802787558908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5957413862173202     
 Born           1   2.1178410219048843E-002
 Born           2   7.7246802781980159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8150776769393637     
 Born           1   2.2768531706017923E-002
 Born           2   8.6469153435251119E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.28188296141559     
 Born           1   1.3921966433645136E-002
 Born           2   3.7517888919484679E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.996073224130386     
 Born           1   2.2768531706016663E-002
 Born           2   8.6469153434354132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8111019353232558     
 Born           1   2.1178410219048080E-002
 Born           2   7.7246802785621127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5957413862175411     
 Born           1   2.1178410219041443E-002
 Born           2   7.7246802785440593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6261795972981599     
 Born           1   2.1178410219051074E-002
 Born           2   7.7246802781761543E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8150776769393575     
 Born           1   2.2768531706020015E-002
 Born           2   8.6469153428414737E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1912529425453320     
 Born           1   2.1178410219036645E-002
 Born           2   7.7246802786575563E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6261795972971784     
 Born           1   2.1178410219040798E-002
 Born           2   7.7246802784449660E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1911532213825367     
 Born           1   2.2768531706019491E-002
 Born           2   8.6469153436034130E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8111019353232569     
 Born           1   2.1178410219045759E-002
 Born           2   7.7246802786328135E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6261795972981741     
 Born           1   2.1178410219038692E-002
 Born           2   7.7246802787558908E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5957413862173202     
 Born           1   2.1178410219048843E-002
 Born           2   7.7246802781980159E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8150776769393637     
 Born           1   2.2768531706017923E-002
 Born           2   8.6469153435251119E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.694020201459622     
 Born           1   1.4127481074504424E-002
 Born           2   3.8387331780140007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   15.033727861759045     
 Born           1   2.3272990467536218E-002
 Born           2   8.8796644343948038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8469460739650452     
 Born           1   2.1634936776801249E-002
 Born           2   7.9316882333698208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6280754918700189     
 Born           1   2.1634936776792766E-002
 Born           2   7.9316882330460401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6979866189537924     
 Born           1   2.1634936776804309E-002
 Born           2   7.9316882325443852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8510405467384736     
 Born           1   2.3272990467533970E-002
 Born           2   8.8796644347134048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2548189245742134     
 Born           1   2.1634936776803733E-002
 Born           2   7.9316882322791338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6979866189527768     
 Born           1   2.1634936776797429E-002
 Born           2   7.9316882330558453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2547184423460753     
 Born           1   2.3272990467536708E-002
 Born           2   8.8796644345046904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8469460739650463     
 Born           1   2.1634936776798164E-002
 Born           2   7.9316882336333605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6979866189538075     
 Born           1   2.1634936776793481E-002
 Born           2   7.9316882329923138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6280754918698013     
 Born           1   2.1634936776796496E-002
 Born           2   7.9316882334464292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8510405467384790     
 Born           1   2.3272990467535077E-002
 Born           2   8.8796644346033623E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.81718193832359     
 Born           1   1.4127481074504424E-002
 Born           2   3.8387331780140007E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   15.033727861759045     
 Born           1   2.3272990467536218E-002
 Born           2   8.8796644343948038E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8469460739650452     
 Born           1   2.1634936776801249E-002
 Born           2   7.9316882333698208E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6280754918700189     
 Born           1   2.1634936776792766E-002
 Born           2   7.9316882330460401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6979866189537924     
 Born           1   2.1634936776804309E-002
 Born           2   7.9316882325443852E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8510405467384736     
 Born           1   2.3272990467533970E-002
 Born           2   8.8796644347134048E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2548189245742134     
 Born           1   2.1634936776803733E-002
 Born           2   7.9316882322791338E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6979866189527768     
 Born           1   2.1634936776797429E-002
 Born           2   7.9316882330558453E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2547184423460753     
 Born           1   2.3272990467536708E-002
 Born           2   8.8796644345046904E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8469460739650463     
 Born           1   2.1634936776798164E-002
 Born           2   7.9316882336333605E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6979866189538075     
 Born           1   2.1634936776793481E-002
 Born           2   7.9316882329923138E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6280754918698013     
 Born           1   2.1634936776796496E-002
 Born           2   7.9316882334464292E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8510405467384790     
 Born           1   2.3272990467535077E-002
 Born           2   8.8796644346033623E-005
 end RHOVAL
10.11.2023 12:12:52:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71557737
          p =  0.74321410
          d =  9.55437918
          ns   9.55437918
          -------------------
          TOT 11.00873047
   ==========================
      2   s =  0.71085073
          p =  0.70072944
          d =  9.54349762
          ns   9.54349762
          -------------------
          TOT 10.95062232
   ==========================
      3   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
      4   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
      5   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
      6   s =  0.71085073
          p =  0.70072944
          d =  9.54349762
          ns   9.54349762
          -------------------
          TOT 10.95062232
   ==========================
      7   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
      8   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
      9   s =  0.71085073
          p =  0.70072944
          d =  9.54349762
          ns   9.54349762
          -------------------
          TOT 10.95062232
   ==========================
     10   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
     11   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
     12   s =  0.71087396
          p =  0.70073224
          d =  9.54349928
          ns   9.54349928
          -------------------
          TOT 10.95064840
   ==========================
     13   s =  0.71085073
          p =  0.70072944
          d =  9.54349762
          ns   9.54349762
          -------------------
          TOT 10.95062232

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

10.11.2023 12:12:52:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:52:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008730
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =     0.008730

  Atom    2 charge in wigner seitz cell =   28.950622
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049378

  Atom    3 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom    4 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom    5 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom    6 charge in wigner seitz cell =   28.950622
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049378

  Atom    7 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom    8 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom    9 charge in wigner seitz cell =   28.950622
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049378

  Atom   10 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom   11 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom   12 charge in wigner seitz cell =   28.950648
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049352

  Atom   13 charge in wigner seitz cell =   28.950622
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.049378

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:12:52:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:52:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:12:52:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:52:  >>>>>>>>>>>>>>>>>>>>> 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 12:12:53:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.3495D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.5848D-02
      rms-error for atom  2 :v+ + v- =  1.2984D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.5816D-02
      rms-error for atom  3 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.5820D-02
      rms-error for atom  4 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.5820D-02
      rms-error for atom  5 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.5820D-02
      rms-error for atom  6 :v+ + v- =  1.2984D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.5816D-02
      rms-error for atom  7 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.5820D-02
      rms-error for atom  8 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.5820D-02
      rms-error for atom  9 :v+ + v- =  1.2984D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.5816D-02
      rms-error for atom 10 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.5820D-02
      rms-error for atom 11 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.5820D-02
      rms-error for atom 12 :v+ + v- =  1.2986D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.5820D-02
      rms-error for atom 13 :v+ + v- =  1.2984D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.5816D-02
      ITERATION  15 average rms-error : v+ + v- =  4.7637D-02
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1701086985595747E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.1231010198512071E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.3258737175154817E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.8282389451074556E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1231948670623503E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8134053355058932E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.7024841277035596E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.1427770567046250E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.2161457305903380E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.9216323216419549E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.7728376377758982E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.7701866618475031E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.0469704974783627E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   9.2228576079262798E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   5.6914259825475107E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.0958487056245429E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2549055376600698E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.9842635604220790E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.4474028817841775E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.0789215687418936E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.0048252057394916E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.8623079298800663E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.5207648703807888E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.4340867099607052E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   8.3462799114324691E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3491786283330224E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6786511961822635E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.0212529670091085E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   4.3224320076321175E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.7209257518286496E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.5324822071358722E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.7209257518281807E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.2976394349478032E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.8060133641463790E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.6616616857567670E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4399427638945469E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.2706754185513761E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.0108136389240600E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.0920044842604427E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.7366835530180899E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.7419443369511309E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   5.6253285118733885E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.9760020479637618E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1866844823665464E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4169844005082036E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4695814087983802E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.8084475120757663E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.0777553911648600E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.2576047091013820E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.5001566048238018E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2637229353497027E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.9203362753049260E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.1353205256209042E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.8591115336016939E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   7.7810627564472541E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.9095052760477127E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.0698444159396154E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5187161736999259E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3435937571828287E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.6700167208474706E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.1147613899962704E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4169844001476332E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1866844823675146E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8406362870351097E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4695814087995457E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.9203362753049699E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3370215558572033E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.5001566048232456E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   6.5578632186541840E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2637229353532778E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.5088395595100652E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.1659047828849613E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3435937571790218E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.5066215290312104E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.0698444166761484E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5934092417691893E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5187161737002764E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.4455553849806274E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1557931996976947E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.2064222629331530E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   6.1169020911441368E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1866844823688774E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4169844005084058E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4695814087987586E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.0697651401330404E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.8916622089992559E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.5031560145591474E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.5001566048241108E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2637229353495758E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.9203362753054491E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.3696083677749504E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.4714243685279483E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.1918649184457819E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.1076670532902045E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.0698444159394954E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5187161737000189E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3435937571828712E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.4699666008336847E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.4340867099606293E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.9397134423540460E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3491786283328402E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.3355338051460904E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.5383617475919162E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.7200988699809525E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.7209257518287250E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.2008091716785371E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.7209257518280826E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   3.0585125830547610E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.8033591468930528E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.1034414426608471E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4399427638945271E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.9306887874064575E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.3900221621861876E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.6826249521668442E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   7.1453352219402101E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.9611841325741564E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.2891498768537159E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4169844001477021E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1866844823682670E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.6239204393561516E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4695814087990903E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.9203362753050235E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.9336061754534065E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.5001566048233930E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.2395851156090657E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2637229353532534E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.8244008233598367E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   5.9548769308338451E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3435937571790280E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.4045054085482502E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.0698444166763565E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.7324353695172988E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5187161737001588E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.4465799572815985E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.2650575498625284E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5060380721691332E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4169844001475725E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1866844823677379E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   4.5900184113457450E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4695814088001941E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.9203362753049227E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.6243954180342150E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.5001566048230986E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.7633197922640518E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2637229353540005E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   6.7861934748695926E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.0930265824074100E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3435937571790020E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.4917329906661371E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.0698444166762182E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.1223914201749223E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5187161737004664E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.2152325744679748E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0642437188568215E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.4340867099610863E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.9041629335887718E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3491786283340242E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.7390729575218523E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.2239788860675586E-016
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.0102369926820143E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.7209257518296736E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.6577834239879942E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.7209257518279882E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.0782708540997865E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.7924546561264252E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   6.0919801253313588E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4399427638945743E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.7830866971177152E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.6550734558487247E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.5896458225670744E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.8016001694484802E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.1082560094630590E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.1062680474810761E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.7333092945432058E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1866844823659468E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4169844005081548E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4695814087998059E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.8353403508360951E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.7448125633875983E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.0660784358725321E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.5001566048234049E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2637229353494799E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.9203362753048333E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.1415819420610622E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.9616381954413424E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   9.6012831470923330E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.7690720167209233E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.0698444159396194E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5187161737002770E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3435937571828430E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.0780973479853300E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.2500654323625977E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4169844001478159E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1866844823681499E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.7002939626849862E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4695814087995240E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.9203362753050257E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.3941703149789131E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.5001566048235443E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.1623772057459827E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2637229353539961E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.6045871835895721E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.4482441849158130E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3435937571790264E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3813742319332613E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.0698444166763307E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.4639131999425215E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5187161737003225E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.7754598951562051E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0560995012711132E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.0263160415972761E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.7587689086157618E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1866844823677287E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4169844005085636E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4695814087991641E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.3835924550528491E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.6686155652101721E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.4128975635061704E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.5001566048239107E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2637229353496154E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.9203362753052913E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.5329189610263564E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.7532220842360463E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.7538906628375485E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.1879669540804193E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.0698444159395930E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5187161737001198E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3435937571828831E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.1772963680762022E-018
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.4340867099610841E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1623162065726009E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3491786283338984E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   7.5710483195667356E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.1654780038544601E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   7.1806393977389795E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.7209257518294058E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.9701298365065284E-018
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.7209257518279362E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5466712753593207E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.7791788698171416E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2526409445477059E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4399427638945848E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.7243825440439025E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.3246946104563210E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.3889895585065119E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.6729037578612381E-018
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.82390483 p =  -429.47567744

       valence  contribution :  s =    -0.29071751 p =    -0.20502495
                                d =    -1.87412739
                                ns      0.00151307
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.66793905
                                   band energy per atom :   -2.3683567797

     coulomb  contribution :   0   1424.43600125  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00004448
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.43604572

     ex.-cor. contribution :   0   -130.15541670  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00221844
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.15319826

     eff. pot. contribution     :  -2703.08032029
     total double counting contribution                 :  -1408.79747282

   Total contribution of atom  1 = -3309.46541188
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79153241 p =  -429.40655841

       valence  contribution :  s =    -0.27642895 p =    -0.18879854
                                d =    -1.80199909
                                ns      0.00154041
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46377699
                                   band energy per atom :   -2.2656861670

     coulomb  contribution :   0   1423.51875803  1     -0.00011612
                               2      0.00000378  3     -0.00000065
                               4      0.00003589
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51868092

     ex.-cor. contribution :   0   -130.11352434  1     -0.00006336
                               2     -0.00000492  3     -0.00000049
                               4      0.00219344
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11139967

     eff. pot. contribution     :  -2702.36032228
     total double counting contribution                 :  -1408.95304104

   Total contribution of atom  2 = -3309.41681802
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom  3 = -3309.41684547
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom  4 = -3309.41684547
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom  5 = -3309.41684547
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79153241 p =  -429.40655841

       valence  contribution :  s =    -0.27642895 p =    -0.18879854
                                d =    -1.80199909
                                ns      0.00154041
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46377699
                                   band energy per atom :   -2.2656861670

     coulomb  contribution :   0   1423.51875803  1     -0.00011612
                               2      0.00000378  3     -0.00000065
                               4      0.00003589
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51868092

     ex.-cor. contribution :   0   -130.11352434  1     -0.00006336
                               2     -0.00000492  3     -0.00000049
                               4      0.00219344
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11139967

     eff. pot. contribution     :  -2702.36032228
     total double counting contribution                 :  -1408.95304104

   Total contribution of atom  6 = -3309.41681802
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom  7 = -3309.41684547
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom  8 = -3309.41684547
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79153241 p =  -429.40655841

       valence  contribution :  s =    -0.27642895 p =    -0.18879854
                                d =    -1.80199909
                                ns      0.00154041
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46377699
                                   band energy per atom :   -2.2656861670

     coulomb  contribution :   0   1423.51875803  1     -0.00011612
                               2      0.00000378  3     -0.00000065
                               4      0.00003589
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51868092

     ex.-cor. contribution :   0   -130.11352434  1     -0.00006336
                               2     -0.00000492  3     -0.00000049
                               4      0.00219344
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11139967

     eff. pot. contribution     :  -2702.36032228
     total double counting contribution                 :  -1408.95304104

   Total contribution of atom  9 = -3309.41681802
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom 10 = -3309.41684547
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom 11 = -3309.41684547
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79154116 p =  -429.40657609

       valence  contribution :  s =    -0.27643774 p =    -0.18880093
                                d =    -1.80201628
                                ns      0.00154120
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46383099
                                   band energy per atom :   -2.2657137414

     coulomb  contribution :   0   1423.51932859  1     -0.00011636
                               2      0.00000356  3     -0.00000055
                               4      0.00003599
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51925122

     ex.-cor. contribution :   0   -130.11354624  1     -0.00006367
                               2     -0.00000483  3     -0.00000040
                               4      0.00219423
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11142091

     eff. pot. contribution     :  -2702.36084478
     total double counting contribution                 :  -1408.95301447

   Total contribution of atom 12 = -3309.41684547
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.79153241 p =  -429.40655841

       valence  contribution :  s =    -0.27642895 p =    -0.18879854
                                d =    -1.80199909
                                ns      0.00154041
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.46377699
                                   band energy per atom :   -2.2656861670

     coulomb  contribution :   0   1423.51875803  1     -0.00011612
                               2      0.00000378  3     -0.00000065
                               4      0.00003589
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51868092

     ex.-cor. contribution :   0   -130.11352434  1     -0.00006336
                               2     -0.00000492  3     -0.00000049
                               4      0.00219344
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11139967

     eff. pot. contribution     :  -2702.36032228
     total double counting contribution                 :  -1408.95304104

   Total contribution of atom 13 = -3309.41681802
                                   sum of band energies :  -29.5568113787
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46744768
                                eV  :  -585355.08759971
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:12:53:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           16
10.11.2023 12:12:53:  >>>>>>>>>>>>>>>>>>>>>  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   1062.6423173431956     
 Born           1   2.4172269178420306E-002
 Born           2   3.8997494811592083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1510658116044121     
 Born           1   3.0220769935543255E-002
 Born           2   6.7291055633036254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9578786720499832     
 Born           1   2.9063175938883298E-002
 Born           2   6.1716885839780262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9577341009407241     
 Born           1   2.9063175938882409E-002
 Born           2   6.1716885839446531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9127449268334900     
 Born           1   2.9063175938877486E-002
 Born           2   6.1716885836745215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9578459911409745     
 Born           1   3.0220769935547703E-002
 Born           2   6.7291055633110074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9155800117709685     
 Born           1   2.9063175938871106E-002
 Born           2   6.1716885832544663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9154354406616436     
 Born           1   2.9063175938878173E-002
 Born           2   6.1716885842258640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9155800920806119     
 Born           1   3.0220769935537597E-002
 Born           2   6.7291055643804414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9578786720500601     
 Born           1   2.9063175938890396E-002
 Born           2   6.1716885829787334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9127449268335495     
 Born           1   2.9063175938860538E-002
 Born           2   6.1716885847217320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9577341009408067     
 Born           1   2.9063175938886552E-002
 Born           2   6.1716885833191864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9578459911410495     
 Born           1   3.0220769935522526E-002
 Born           2   6.7291055636662286E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3668329359573     
 Born           1   2.4172269178420306E-002
 Born           2   3.8997494811592083E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5602413181356320     
 Born           1   3.0220769935543255E-002
 Born           2   6.7291055633036254E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9578786720499832     
 Born           1   2.9063175938883298E-002
 Born           2   6.1716885839780262E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9577341009407241     
 Born           1   2.9063175938882409E-002
 Born           2   6.1716885839446531E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9127449268334900     
 Born           1   2.9063175938877486E-002
 Born           2   6.1716885836745215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9578459911409745     
 Born           1   3.0220769935547703E-002
 Born           2   6.7291055633110074E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9155800117709685     
 Born           1   2.9063175938871106E-002
 Born           2   6.1716885832544663E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9154354406616436     
 Born           1   2.9063175938878173E-002
 Born           2   6.1716885842258640E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9155800920806119     
 Born           1   3.0220769935537597E-002
 Born           2   6.7291055643804414E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9578786720500601     
 Born           1   2.9063175938890396E-002
 Born           2   6.1716885829787334E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9127449268335495     
 Born           1   2.9063175938860538E-002
 Born           2   6.1716885847217320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9577341009408067     
 Born           1   2.9063175938886552E-002
 Born           2   6.1716885833191864E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9578459911410495     
 Born           1   3.0220769935522526E-002
 Born           2   6.7291055636662286E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.213406653790216     
 Born           1   2.3984864514673070E-002
 Born           2   3.8612443956992014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0653838403098597     
 Born           1   2.9975616531146877E-002
 Born           2   6.6611076293516402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9508638630149426     
 Born           1   2.8829927153095854E-002
 Born           2   6.1095371271884815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9507195435431779     
 Born           1   2.8829927153105391E-002
 Born           2   6.1095371262645881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8987223595093736     
 Born           1   2.8829927153108021E-002
 Born           2   6.1095371261201154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9508312875455123     
 Born           1   2.9975616531136787E-002
 Born           2   6.6611076313551212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9015507511673952     
 Born           1   2.8829927153087045E-002
 Born           2   6.1095371270825983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9014064316920729     
 Born           1   2.8829927153108777E-002
 Born           2   6.1095371262814895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9015508310639175     
 Born           1   2.9975616531123739E-002
 Born           2   6.6611076314492990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9508638630150199     
 Born           1   2.8829927153106200E-002
 Born           2   6.1095371267300442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8987223595094305     
 Born           1   2.8829927153094716E-002
 Born           2   6.1095371261253792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9507195435432507     
 Born           1   2.8829927153103990E-002
 Born           2   6.1095371258894691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9508312875455900     
 Born           1   2.9975616531127243E-002
 Born           2   6.6611076308425781E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3053494397288     
 Born           1   2.3984864514673070E-002
 Born           2   3.8612443956992014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4705765896407357     
 Born           1   2.9975616531146877E-002
 Born           2   6.6611076293516402E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9508638630149426     
 Born           1   2.8829927153095854E-002
 Born           2   6.1095371271884815E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9507195435431779     
 Born           1   2.8829927153105391E-002
 Born           2   6.1095371262645881E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8987223595093736     
 Born           1   2.8829927153108021E-002
 Born           2   6.1095371261201154E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9508312875455123     
 Born           1   2.9975616531136787E-002
 Born           2   6.6611076313551212E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9015507511673952     
 Born           1   2.8829927153087045E-002
 Born           2   6.1095371270825983E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9014064316920729     
 Born           1   2.8829927153108777E-002
 Born           2   6.1095371262814895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9015508310639175     
 Born           1   2.9975616531123739E-002
 Born           2   6.6611076314492990E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9508638630150199     
 Born           1   2.8829927153106200E-002
 Born           2   6.1095371267300442E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8987223595094305     
 Born           1   2.8829927153094716E-002
 Born           2   6.1095371261253792E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9507195435432507     
 Born           1   2.8829927153103990E-002
 Born           2   6.1095371258894691E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9508312875455900     
 Born           1   2.9975616531127243E-002
 Born           2   6.6611076308425781E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.710352013040918     
 Born           1   2.3603787526312928E-002
 Born           2   3.7850394052679889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8883234655602621     
 Born           1   2.9473384758251422E-002
 Born           2   6.5235051869721783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9368151638466875     
 Born           1   2.8352744602283125E-002
 Born           2   5.9841490466429940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9366713560162956     
 Born           1   2.8352744602273425E-002
 Born           2   5.9841490467396364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8706391097518535     
 Born           1   2.8352744602281727E-002
 Born           2   5.9841490472952873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9367827974665275     
 Born           1   2.9473384758257799E-002
 Born           2   6.5235051876088082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8734540741620194     
 Born           1   2.8352744602284829E-002
 Born           2   5.9841490463224530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8733102663204324     
 Born           1   2.8352744602281509E-002
 Born           2   5.9841490468564551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8734541534046363     
 Born           1   2.9473384758244538E-002
 Born           2   6.5235051872646188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9368151638467630     
 Born           1   2.8352744602278580E-002
 Born           2   5.9841490470358607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8706391097519095     
 Born           1   2.8352744602285127E-002
 Born           2   5.9841490466367415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9366713560163737     
 Born           1   2.8352744602284360E-002
 Born           2   5.9841490465153590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9367827974666052     
 Born           1   2.9473384758262236E-002
 Born           2   6.5235051875183519E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6879090287807     
 Born           1   2.3603787526312928E-002
 Born           2   3.7850394052679889E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2853982418490659     
 Born           1   2.9473384758251422E-002
 Born           2   6.5235051869721783E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9368151638466875     
 Born           1   2.8352744602283125E-002
 Born           2   5.9841490466429940E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9366713560162956     
 Born           1   2.8352744602273425E-002
 Born           2   5.9841490467396364E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8706391097518535     
 Born           1   2.8352744602281727E-002
 Born           2   5.9841490472952873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9367827974665275     
 Born           1   2.9473384758257799E-002
 Born           2   6.5235051876088082E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8734540741620194     
 Born           1   2.8352744602284829E-002
 Born           2   5.9841490463224530E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8733102663204324     
 Born           1   2.8352744602281509E-002
 Born           2   5.9841490468564551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8734541534046363     
 Born           1   2.9473384758244538E-002
 Born           2   6.5235051872646188E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9368151638467630     
 Born           1   2.8352744602278580E-002
 Born           2   5.9841490470358607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8706391097519095     
 Born           1   2.8352744602285127E-002
 Born           2   5.9841490466367415E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9366713560163737     
 Born           1   2.8352744602284360E-002
 Born           2   5.9841490465153590E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9367827974666052     
 Born           1   2.9473384758262236E-002
 Born           2   6.5235051875183519E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.517066796678591     
 Born           1   2.3463384231964219E-002
 Born           2   3.7579023534622785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8281412602003284     
 Born           1   2.9289678596790294E-002
 Born           2   6.4749150912383392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9298508931555816     
 Born           1   2.8177928114633134E-002
 Born           2   5.9398189718056114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9297072596400535     
 Born           1   2.8177928114627254E-002
 Born           2   5.9398189723447811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8567174835582545     
 Born           1   2.8177928114628579E-002
 Born           2   5.9398189726279368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9298186990151689     
 Born           1   2.9289678596807065E-002
 Born           2   6.4749150908238759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8595258795414615     
 Born           1   2.8177928114623784E-002
 Born           2   5.9398189730338499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8593822460117737     
 Born           1   2.8177928114625769E-002
 Born           2   5.9398189725293279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8595259585559978     
 Born           1   2.9289678596796005E-002
 Born           2   6.4749150914308095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9298508931556531     
 Born           1   2.8177928114624603E-002
 Born           2   5.9398189737139956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8567174835583113     
 Born           1   2.8177928114622809E-002
 Born           2   5.9398189731030233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9297072596401290     
 Born           1   2.8177928114626789E-002
 Born           2   5.9398189733567998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9298186990152422     
 Born           1   2.9289678596810732E-002
 Born           2   6.4749150905358738E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8507756209685     
 Born           1   2.3463384231964219E-002
 Born           2   3.7579023534622785E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2221616999330971     
 Born           1   2.9289678596790294E-002
 Born           2   6.4749150912383392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9298508931555816     
 Born           1   2.8177928114633134E-002
 Born           2   5.9398189718056114E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9297072596400535     
 Born           1   2.8177928114627254E-002
 Born           2   5.9398189723447811E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8567174835582545     
 Born           1   2.8177928114628579E-002
 Born           2   5.9398189726279368E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9298186990151689     
 Born           1   2.9289678596807065E-002
 Born           2   6.4749150908238759E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8595258795414615     
 Born           1   2.8177928114623784E-002
 Born           2   5.9398189730338499E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8593822460117737     
 Born           1   2.8177928114625769E-002
 Born           2   5.9398189725293279E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8595259585559978     
 Born           1   2.9289678596796005E-002
 Born           2   6.4749150914308095E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9298508931556531     
 Born           1   2.8177928114624603E-002
 Born           2   5.9398189737139956E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8567174835583113     
 Born           1   2.8177928114622809E-002
 Born           2   5.9398189731030233E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9297072596401290     
 Born           1   2.8177928114626789E-002
 Born           2   5.9398189733567998E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9298186990152422     
 Born           1   2.9289678596810732E-002
 Born           2   6.4749150905358738E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9298508931555660     
 Born           1   2.3465917817421921E-002
 Born           2   3.7619349081006858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8462650921319543     
 Born           1   2.9301246259666288E-002
 Born           2   6.4854069849105598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9212713016000316     
 Born           1   2.8187420324405747E-002
 Born           2   5.9489954369961713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9211276326982238     
 Born           1   2.8187420324398197E-002
 Born           2   5.9489954369137645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8395664695566234     
 Born           1   2.8187420324404640E-002
 Born           2   5.9489954365862521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9212395196731316     
 Born           1   2.9301246259653725E-002
 Born           2   6.4854069852472167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8423670732827455     
 Born           1   2.8187420324420814E-002
 Born           2   5.9489954363341737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8422234043668224     
 Born           1   2.8187420324404740E-002
 Born           2   5.9489954365557277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8423671522725300     
 Born           1   2.9301246259664872E-002
 Born           2   6.4854069850237369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9212713016001066     
 Born           1   2.8187420324417272E-002
 Born           2   5.9489954366501529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8395664695566749     
 Born           1   2.8187420324420762E-002
 Born           2   5.9489954359664645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9211276326983016     
 Born           1   2.8187420324418781E-002
 Born           2   5.9489954362018611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9212395196732106     
 Born           1   2.9301246259660057E-002
 Born           2   6.4854069843451077E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0761859970851     
 Born           1   2.3465917817421921E-002
 Born           2   3.7619349081006858E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2396783918061001     
 Born           1   2.9301246259666288E-002
 Born           2   6.4854069849105598E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9212713016000316     
 Born           1   2.8187420324405747E-002
 Born           2   5.9489954369961713E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9211276326982238     
 Born           1   2.8187420324398197E-002
 Born           2   5.9489954369137645E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8395664695566234     
 Born           1   2.8187420324404640E-002
 Born           2   5.9489954365862521E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9212395196731316     
 Born           1   2.9301246259653725E-002
 Born           2   6.4854069852472167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8423670732827455     
 Born           1   2.8187420324420814E-002
 Born           2   5.9489954363341737E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8422234043668224     
 Born           1   2.8187420324404740E-002
 Born           2   5.9489954365557277E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8423671522725300     
 Born           1   2.9301246259664872E-002
 Born           2   6.4854069850237369E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9212713016001066     
 Born           1   2.8187420324417272E-002
 Born           2   5.9489954366501529E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8395664695566749     
 Born           1   2.8187420324420762E-002
 Born           2   5.9489954359664645E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9211276326983016     
 Born           1   2.8187420324418781E-002
 Born           2   5.9489954362018611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9212395196732106     
 Born           1   2.9301246259660057E-002
 Born           2   6.4854069843451077E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.4942822111270875     
 Born           1   2.3471682089433728E-002
 Born           2   3.7694053648556540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8793780901680321     
 Born           1   2.9323610744862002E-002
 Born           2   6.5046798151055326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9060176248033445     
 Born           1   2.8205981133758915E-002
 Born           2   5.9658653094014609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058738951576384     
 Born           1   2.8205981133750183E-002
 Born           2   5.9658653097656641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8090736417838196     
 Born           1   2.8205981133766125E-002
 Born           2   5.9658653099418117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9059865741005031     
 Born           1   2.9323610744872601E-002
 Born           2   6.5046798139539676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8118603902147488     
 Born           1   2.8205981133767134E-002
 Born           2   5.9658653083149331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8117166605550050     
 Born           1   2.8205981133756632E-002
 Born           2   5.9658653096893356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8118604691599955     
 Born           1   2.9323610744872951E-002
 Born           2   6.5046798143403650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9060176248034173     
 Born           1   2.8205981133773674E-002
 Born           2   5.9658653096107540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8090736417838773     
 Born           1   2.8205981133779756E-002
 Born           2   5.9658653077922162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9058738951577157     
 Born           1   2.8205981133781442E-002
 Born           2   5.9658653083582579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9059865741005786     
 Born           1   2.9323610744874468E-002
 Born           2   6.5046798126097168E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1584703540013     
 Born           1   2.3471682089433728E-002
 Born           2   3.7694053648556540E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2717004832984351     
 Born           1   2.9323610744862002E-002
 Born           2   6.5046798151055326E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9060176248033445     
 Born           1   2.8205981133758915E-002
 Born           2   5.9658653094014609E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9058738951576384     
 Born           1   2.8205981133750183E-002
 Born           2   5.9658653097656641E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8090736417838196     
 Born           1   2.8205981133766125E-002
 Born           2   5.9658653099418117E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9059865741005031     
 Born           1   2.9323610744872601E-002
 Born           2   6.5046798139539676E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8118603902147488     
 Born           1   2.8205981133767134E-002
 Born           2   5.9658653083149331E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8117166605550050     
 Born           1   2.8205981133756632E-002
 Born           2   5.9658653096893356E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8118604691599955     
 Born           1   2.9323610744872951E-002
 Born           2   6.5046798143403650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9060176248034173     
 Born           1   2.8205981133773674E-002
 Born           2   5.9658653096107540E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8090736417838773     
 Born           1   2.8205981133779756E-002
 Born           2   5.9658653077922162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9058738951577157     
 Born           1   2.8205981133781442E-002
 Born           2   5.9658653083582579E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9059865741005786     
 Born           1   2.9323610744874468E-002
 Born           2   6.5046798126097168E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1691068020445980     
 Born           1   2.3482741856120006E-002
 Born           2   3.7806863817227705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9283666971124429     
 Born           1   2.9359439377777199E-002
 Born           2   6.5334231014536556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8843917673972315     
 Born           1   2.8236156510119723E-002
 Born           2   5.9910545422059894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8842479563362060     
 Born           1   2.8236156510123293E-002
 Born           2   5.9910545419840776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7658425250894156     
 Born           1   2.8236156510130419E-002
 Born           2   5.9910545405739961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8843617497981975     
 Born           1   2.9359439377757032E-002
 Born           2   6.5334231022841030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7686096271562350     
 Born           1   2.8236156510122758E-002
 Born           2   5.9910545403174752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7684658160812781     
 Born           1   2.8236156510116451E-002
 Born           2   5.9910545419614489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7686097060372550     
 Born           1   2.9359439377780839E-002
 Born           2   6.5334231004771283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8843917673973061     
 Born           1   2.8236156510123636E-002
 Born           2   5.9910545409766132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7658425250894805     
 Born           1   2.8236156510124798E-002
 Born           2   5.9910545407426390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8842479563362824     
 Born           1   2.8236156510124361E-002
 Born           2   5.9910545412018318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8843617497982761     
 Born           1   2.9359439377768661E-002
 Born           2   6.5334231012099649E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2211152946645     
 Born           1   2.3482741856120006E-002
 Born           2   3.7806863817227705E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3191152593265079     
 Born           1   2.9359439377777199E-002
 Born           2   6.5334231014536556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8843917673972315     
 Born           1   2.8236156510119723E-002
 Born           2   5.9910545422059894E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8842479563362060     
 Born           1   2.8236156510123293E-002
 Born           2   5.9910545419840776E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7658425250894156     
 Born           1   2.8236156510130419E-002
 Born           2   5.9910545405739961E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8843617497981975     
 Born           1   2.9359439377757032E-002
 Born           2   6.5334231022841030E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7686096271562350     
 Born           1   2.8236156510122758E-002
 Born           2   5.9910545403174752E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7684658160812781     
 Born           1   2.8236156510116451E-002
 Born           2   5.9910545419614489E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7686097060372550     
 Born           1   2.9359439377780839E-002
 Born           2   6.5334231004771283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8843917673973061     
 Born           1   2.8236156510123636E-002
 Born           2   5.9910545409766132E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7658425250894805     
 Born           1   2.8236156510124798E-002
 Born           2   5.9910545407426390E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8842479563362824     
 Born           1   2.8236156510124361E-002
 Born           2   5.9910545412018318E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8843617497982761     
 Born           1   2.9359439377768661E-002
 Born           2   6.5334231012099649E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8374911394297246     
 Born           1   2.3502070863523229E-002
 Born           2   3.7963176139043383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9945237796957702     
 Born           1   2.9412580090721681E-002
 Born           2   6.5726379363006355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8568210334091013     
 Born           1   2.8281618079103437E-002
 Born           2   6.0254716286975523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8566771264218582     
 Born           1   2.8281618079094555E-002
 Born           2   6.0254716276067094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7107273244889898     
 Born           1   2.8281618079090284E-002
 Born           2   6.0254716284487184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8567923268900266     
 Born           1   2.9412580090707581E-002
 Born           2   6.5726379357290753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7134693744186524     
 Born           1   2.8281618079081215E-002
 Born           2   6.0254716283636234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7133254674176053     
 Born           1   2.8281618079090871E-002
 Born           2   6.0254716283674629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7134694532160095     
 Born           1   2.9412580090709562E-002
 Born           2   6.5726379366963571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8568210334091764     
 Born           1   2.8281618079085684E-002
 Born           2   6.0254716284943396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7107273244890449     
 Born           1   2.8281618079081351E-002
 Born           2   6.0254716272499852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8566771264219275     
 Born           1   2.8281618079086735E-002
 Born           2   6.0254716284874407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8567923268900994     
 Born           1   2.9412580090702661E-002
 Born           2   6.5726379360273881E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4391805496234     
 Born           1   2.3502070863523229E-002
 Born           2   3.7963176139043383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3832140855091168     
 Born           1   2.9412580090721681E-002
 Born           2   6.5726379363006355E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8568210334091013     
 Born           1   2.8281618079103437E-002
 Born           2   6.0254716286975523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8566771264218582     
 Born           1   2.8281618079094555E-002
 Born           2   6.0254716276067094E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7107273244889898     
 Born           1   2.8281618079090284E-002
 Born           2   6.0254716284487184E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8567923268900266     
 Born           1   2.9412580090707581E-002
 Born           2   6.5726379357290753E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7134693744186524     
 Born           1   2.8281618079081215E-002
 Born           2   6.0254716283636234E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7133254674176053     
 Born           1   2.8281618079090871E-002
 Born           2   6.0254716283674629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7134694532160095     
 Born           1   2.9412580090709562E-002
 Born           2   6.5726379366963571E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8568210334091764     
 Born           1   2.8281618079085684E-002
 Born           2   6.0254716284943396E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7107273244890449     
 Born           1   2.8281618079081351E-002
 Born           2   6.0254716272499852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8566771264219275     
 Born           1   2.8281618079086735E-002
 Born           2   6.0254716284874407E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8567923268900994     
 Born           1   2.9412580090702661E-002
 Born           2   6.5726379360273881E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.303230246432452     
 Born           1   2.3533541971761728E-002
 Born           2   3.8170104075976036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0795726680682627     
 Born           1   2.9488063466735454E-002
 Born           2   6.6236512208102627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8238406234495033     
 Born           1   2.8347162338658905E-002
 Born           2   6.0703198387105488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8236966130710508     
 Born           1   2.8347162338659256E-002
 Born           2   6.0703198385802121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447979356773468     
 Born           1   2.8347162338652962E-002
 Born           2   6.0703198394700209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8238134765182346     
 Born           1   2.9488063466723901E-002
 Born           2   6.6236512213888214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6475100108001870     
 Born           1   2.8347162338653597E-002
 Born           2   6.0703198392733392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6473660004080806     
 Born           1   2.8347162338666434E-002
 Born           2   6.0703198380710925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6475100894949763     
 Born           1   2.9488063466738323E-002
 Born           2   6.6236512200359743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8238406234495779     
 Born           1   2.8347162338659124E-002
 Born           2   6.0703198389825846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447979356774001     
 Born           1   2.8347162338666528E-002
 Born           2   6.0703198397614307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8236966130711201     
 Born           1   2.8347162338671551E-002
 Born           2   6.0703198390285792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8238134765183092     
 Born           1   2.9488063466722492E-002
 Born           2   6.6236512214207065E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0333605706207     
 Born           1   2.3533541971761728E-002
 Born           2   3.8170104075976036E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4657124608109671     
 Born           1   2.9488063466735454E-002
 Born           2   6.6236512208102627E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8238406234495033     
 Born           1   2.8347162338658905E-002
 Born           2   6.0703198387105488E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8236966130710508     
 Born           1   2.8347162338659256E-002
 Born           2   6.0703198385802121E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6447979356773468     
 Born           1   2.8347162338652962E-002
 Born           2   6.0703198394700209E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8238134765182346     
 Born           1   2.9488063466723901E-002
 Born           2   6.6236512213888214E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6475100108001870     
 Born           1   2.8347162338653597E-002
 Born           2   6.0703198392733392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6473660004080806     
 Born           1   2.8347162338666434E-002
 Born           2   6.0703198380710925E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6475100894949763     
 Born           1   2.9488063466738323E-002
 Born           2   6.6236512200359743E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8238406234495779     
 Born           1   2.8347162338659124E-002
 Born           2   6.0703198389825846E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6447979356774001     
 Born           1   2.8347162338666528E-002
 Born           2   6.0703198397614307E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8236966130711201     
 Born           1   2.8347162338671551E-002
 Born           2   6.0703198390285792E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8238134765183092     
 Born           1   2.9488063466722492E-002
 Born           2   6.6236512214207065E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.498532393968260     
 Born           1   2.3581908552689983E-002
 Born           2   3.8436515160260319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1856799392001536     
 Born           1   2.9592095426090641E-002
 Born           2   6.6881290170893985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7860733712411316     
 Born           1   2.8438700671084484E-002
 Born           2   6.1271086067320090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7859292573506900     
 Born           1   2.8438700671049869E-002
 Born           2   6.1271086070031991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5692994368600441     
 Born           1   2.8438700671069149E-002
 Born           2   6.1271086068332274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7860479986805951     
 Born           1   2.9592095426067080E-002
 Born           2   6.6881290181377691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5719771773646487     
 Born           1   2.8438700671051639E-002
 Born           2   6.1271086094379838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5718330634607147     
 Born           1   2.8438700671067574E-002
 Born           2   6.1271086066913514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5719772559388048     
 Born           1   2.9592095426078480E-002
 Born           2   6.6881290179723646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7860733712412031     
 Born           1   2.8438700671051878E-002
 Born           2   6.1271086086042391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5692994368601028     
 Born           1   2.8438700671049279E-002
 Born           2   6.1271086089001735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7859292573507579     
 Born           1   2.8438700671051195E-002
 Born           2   6.1271086091904551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7860479986806683     
 Born           1   2.9592095426068624E-002
 Born           2   6.6881290183489609E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2634693393204     
 Born           1   2.3581908552689983E-002
 Born           2   3.8436515160260319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5687569737188873     
 Born           1   2.9592095426090641E-002
 Born           2   6.6881290170893985E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7860733712411316     
 Born           1   2.8438700671084484E-002
 Born           2   6.1271086067320090E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7859292573506900     
 Born           1   2.8438700671049869E-002
 Born           2   6.1271086070031991E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5692994368600441     
 Born           1   2.8438700671069149E-002
 Born           2   6.1271086068332274E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7860479986805951     
 Born           1   2.9592095426067080E-002
 Born           2   6.6881290181377691E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5719771773646487     
 Born           1   2.8438700671051639E-002
 Born           2   6.1271086094379838E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5718330634607147     
 Born           1   2.8438700671067574E-002
 Born           2   6.1271086066913514E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5719772559388048     
 Born           1   2.9592095426078480E-002
 Born           2   6.6881290179723646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7860733712412031     
 Born           1   2.8438700671051878E-002
 Born           2   6.1271086086042391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5692994368601028     
 Born           1   2.8438700671049279E-002
 Born           2   6.1271086089001735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7859292573507579     
 Born           1   2.8438700671051195E-002
 Born           2   6.1271086091904551E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7860479986806683     
 Born           1   2.9592095426068624E-002
 Born           2   6.6881290183489609E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.394001643722708     
 Born           1   2.3652770383474343E-002
 Born           2   3.8773056512543197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3154445366110483     
 Born           1   2.9732034706163438E-002
 Born           2   6.7680894951678889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7442033410307536     
 Born           1   2.8563234159029855E-002
 Born           2   6.1976643317862933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7440591307026398     
 Born           1   2.8563234159027999E-002
 Born           2   6.1976643325063161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4855993083521790     
 Born           1   2.8563234159019915E-002
 Born           2   6.1976643314381113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7441799210796383     
 Born           1   2.9732034706170682E-002
 Born           2   6.7680894954150748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4882389732553580     
 Born           1   2.8563234159010662E-002
 Born           2   6.1976643308841423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4880947629139154     
 Born           1   2.8563234159011432E-002
 Born           2   6.1976643313842820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4882390516919104     
 Born           1   2.9732034706164444E-002
 Born           2   6.7680894954806121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7442033410308269     
 Born           1   2.8563234159015044E-002
 Born           2   6.1976643304121403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4855993083522332     
 Born           1   2.8563234159008122E-002
 Born           2   6.1976643308743072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7440591307027065     
 Born           1   2.8563234159019926E-002
 Born           2   6.1976643312181213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7441799210797089     
 Born           1   2.9732034706187252E-002
 Born           2   6.7680894945785938E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4206457590778     
 Born           1   2.3652770383474343E-002
 Born           2   3.8773056512543197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6949057169378632     
 Born           1   2.9732034706163438E-002
 Born           2   6.7680894951678889E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7442033410307536     
 Born           1   2.8563234159029855E-002
 Born           2   6.1976643317862933E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7440591307026398     
 Born           1   2.8563234159027999E-002
 Born           2   6.1976643325063161E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4855993083521790     
 Born           1   2.8563234159019915E-002
 Born           2   6.1976643314381113E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7441799210796383     
 Born           1   2.9732034706170682E-002
 Born           2   6.7680894954150748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4882389732553580     
 Born           1   2.8563234159010662E-002
 Born           2   6.1976643308841423E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4880947629139154     
 Born           1   2.8563234159011432E-002
 Born           2   6.1976643313842820E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4882390516919104     
 Born           1   2.9732034706164444E-002
 Born           2   6.7680894954806121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7442033410308269     
 Born           1   2.8563234159015044E-002
 Born           2   6.1976643304121403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4855993083522332     
 Born           1   2.8563234159008122E-002
 Born           2   6.1976643308743072E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7440591307027065     
 Born           1   2.8563234159019926E-002
 Born           2   6.1976643312181213E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7441799210797089     
 Born           1   2.9732034706187252E-002
 Born           2   6.7680894945785938E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   16.987659702255097     
 Born           1   2.3752510216578312E-002
 Born           2   3.9192143672888230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4718300636753590     
 Born           1   2.9916338552650315E-002
 Born           2   6.8659113917825891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7475615136270903     
 Born           1   2.8728797357971372E-002
 Born           2   6.2841369157647149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6987965840699855     
 Born           1   2.8728797357966258E-002
 Born           2   6.2841369159236752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4986857812088079     
 Born           1   2.8728797357974668E-002
 Born           2   6.2841369163555807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7511242732584811     
 Born           1   2.9916338552640396E-002
 Born           2   6.8659113899615279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3977160555385977     
 Born           1   2.8728797357975306E-002
 Born           2   6.2841369149635559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4986857812076328     
 Born           1   2.8728797357968596E-002
 Born           2   6.2841369155803030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3977161338215103     
 Born           1   2.9916338552640739E-002
 Born           2   6.8659113907679873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7475615136271041     
 Born           1   2.8728797357977429E-002
 Born           2   6.2841369159656827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4986857812088665     
 Born           1   2.8728797357960516E-002
 Born           2   6.2841369157264019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6987965840700463     
 Born           1   2.8728797357988903E-002
 Born           2   6.2841369147100180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7511242732585175     
 Born           1   2.9916338552650478E-002
 Born           2   6.8659113900754694E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8180899427996     
 Born           1   2.3752510216578312E-002
 Born           2   3.9192143672888230E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8470476535943856     
 Born           1   2.9916338552650315E-002
 Born           2   6.8659113917825891E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7475615136270903     
 Born           1   2.8728797357971372E-002
 Born           2   6.2841369157647149E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6987965840699855     
 Born           1   2.8728797357966258E-002
 Born           2   6.2841369159236752E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4986857812088079     
 Born           1   2.8728797357974668E-002
 Born           2   6.2841369163555807E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7511242732584811     
 Born           1   2.9916338552640396E-002
 Born           2   6.8659113899615279E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3977160555385977     
 Born           1   2.8728797357975306E-002
 Born           2   6.2841369149635559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4986857812076328     
 Born           1   2.8728797357968596E-002
 Born           2   6.2841369155803030E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3977161338215103     
 Born           1   2.9916338552640739E-002
 Born           2   6.8659113907679873E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7475615136271041     
 Born           1   2.8728797357977429E-002
 Born           2   6.2841369159656827E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4986857812088665     
 Born           1   2.8728797357960516E-002
 Born           2   6.2841369157264019E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6987965840700463     
 Born           1   2.8728797357988903E-002
 Born           2   6.2841369147100180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7511242732585175     
 Born           1   2.9916338552650478E-002
 Born           2   6.8659113900754694E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.306913978515979     
 Born           1   2.3888175945938592E-002
 Born           2   3.9707865784600884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6579764937999970     
 Born           1   3.0154445977410960E-002
 Born           2   6.9843298906782316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7618479975890771     
 Born           1   2.8944341831536834E-002
 Born           2   6.3889946556821962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508307049652151     
 Born           1   2.8944341831523137E-002
 Born           2   6.3889946557557905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5273130853551846     
 Born           1   2.8944341831541445E-002
 Born           2   6.3889946552514291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654650941506103     
 Born           1   3.0154445977400683E-002
 Born           2   6.9843298915478390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3017865542518852     
 Born           1   2.8944341831546070E-002
 Born           2   6.3889946551683562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5273130853539891     
 Born           1   2.8944341831536127E-002
 Born           2   6.3889946550329732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3017866323651761     
 Born           1   3.0154445977398206E-002
 Born           2   6.9843298916202461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7618479975890926     
 Born           1   2.8944341831546667E-002
 Born           2   6.3889946542475338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5273130853552361     
 Born           1   2.8944341831537788E-002
 Born           2   6.3889946559818344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508307049652751     
 Born           1   2.8944341831549480E-002
 Born           2   6.3889946552674076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654650941506445     
 Born           1   3.0154445977384318E-002
 Born           2   6.9843298916831881E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7798924737166     
 Born           1   2.3888175945938592E-002
 Born           2   3.9707865784600884E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0281952843296089     
 Born           1   3.0154445977410960E-002
 Born           2   6.9843298906782316E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7618479975890771     
 Born           1   2.8944341831536834E-002
 Born           2   6.3889946556821962E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6508307049652151     
 Born           1   2.8944341831523137E-002
 Born           2   6.3889946557557905E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5273130853551846     
 Born           1   2.8944341831541445E-002
 Born           2   6.3889946552514291E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7654650941506103     
 Born           1   3.0154445977400683E-002
 Born           2   6.9843298915478390E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3017865542518852     
 Born           1   2.8944341831546070E-002
 Born           2   6.3889946551683562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5273130853539891     
 Born           1   2.8944341831536127E-002
 Born           2   6.3889946550329732E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3017866323651761     
 Born           1   3.0154445977398206E-002
 Born           2   6.9843298916202461E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7618479975890926     
 Born           1   2.8944341831546667E-002
 Born           2   6.3889946542475338E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5273130853552361     
 Born           1   2.8944341831537788E-002
 Born           2   6.3889946559818344E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6508307049652751     
 Born           1   2.8944341831549480E-002
 Born           2   6.3889946552674076E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7654650941506445     
 Born           1   3.0154445977384318E-002
 Born           2   6.9843298916831881E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.414824936192058     
 Born           1   2.4067264726612275E-002
 Born           2   4.0335724228690046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8767743970203776     
 Born           1   3.0456544833429099E-002
 Born           2   7.1264052671827390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7810502538009372     
 Born           1   2.9219508327540104E-002
 Born           2   6.5149941965087863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6007626119948397     
 Born           1   2.9219508327518788E-002
 Born           2   6.5149941967509997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5657831900097907     
 Born           1   2.9219508327532687E-002
 Born           2   6.5149941975992660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7847329434766359     
 Born           1   3.0456544833439406E-002
 Born           2   7.1264052671026883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2016526611593141     
 Born           1   2.9219508327529516E-002
 Born           2   6.5149941969584171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5657831900085784     
 Born           1   2.9219508327541079E-002
 Born           2   6.5149941967601951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2016527390845679     
 Born           1   3.0456544833430264E-002
 Born           2   7.1264052671578837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7810502538009518     
 Born           1   2.9219508327532406E-002
 Born           2   6.5149941969315533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5657831900098502     
 Born           1   2.9219508327528187E-002
 Born           2   6.5149941978502140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6007626119948961     
 Born           1   2.9219508327522650E-002
 Born           2   6.5149941975898171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7847329434766768     
 Born           1   3.0456544833439646E-002
 Born           2   7.1264052669464372E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.62703298396673     
 Born           1   2.4067264726612275E-002
 Born           2   4.0335724228690046E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2410313545154352     
 Born           1   3.0456544833429099E-002
 Born           2   7.1264052671827390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7810502538009372     
 Born           1   2.9219508327540104E-002
 Born           2   6.5149941965087863E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6007626119948397     
 Born           1   2.9219508327518788E-002
 Born           2   6.5149941967509997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5657831900097907     
 Born           1   2.9219508327532687E-002
 Born           2   6.5149941975992660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7847329434766359     
 Born           1   3.0456544833439406E-002
 Born           2   7.1264052671026883E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2016526611593141     
 Born           1   2.9219508327529516E-002
 Born           2   6.5149941969584171E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5657831900085784     
 Born           1   2.9219508327541079E-002
 Born           2   6.5149941967601951E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2016527390845679     
 Born           1   3.0456544833430264E-002
 Born           2   7.1264052671578837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7810502538009518     
 Born           1   2.9219508327532406E-002
 Born           2   6.5149941969315533E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5657831900098502     
 Born           1   2.9219508327528187E-002
 Born           2   6.5149941978502140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6007626119948961     
 Born           1   2.9219508327522650E-002
 Born           2   6.5149941975898171E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7847329434766768     
 Born           1   3.0456544833439646E-002
 Born           2   7.1264052669464372E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.417411541471449     
 Born           1   2.4297335801155624E-002
 Born           2   4.1092060658717882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1300000866614361     
 Born           1   3.0833131852849451E-002
 Born           2   7.2954388583962445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060605138613024     
 Born           1   2.9564201319996375E-002
 Born           2   6.6651025742810684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5490102479104793     
 Born           1   2.9564201319994189E-002
 Born           2   6.6651025745036497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158821519917783     
 Born           1   2.9564201319990584E-002
 Born           2   6.6651025738449711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098216465020793     
 Born           1   3.0833131852856129E-002
 Born           2   7.2954388582977474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0981502136356784     
 Born           1   2.9564201319981751E-002
 Born           2   6.6651025733176965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158821519905580     
 Born           1   2.9564201319986341E-002
 Born           2   6.6651025746625531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0981502913469754     
 Born           1   3.0833131852857906E-002
 Born           2   7.2954388577408497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060605138613179     
 Born           1   2.9564201319992180E-002
 Born           2   6.6651025728445913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158821519918432     
 Born           1   2.9564201319977536E-002
 Born           2   6.6651025735843425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5490102479105303     
 Born           1   2.9564201319988371E-002
 Born           2   6.6651025742429370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098216465021175     
 Born           1   3.0833131852859720E-002
 Born           2   7.2954388568975844E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.65888877812927     
 Born           1   2.4297335801155624E-002
 Born           2   4.1092060658717882E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4870059993132525     
 Born           1   3.0833131852849451E-002
 Born           2   7.2954388583962445E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8060605138613024     
 Born           1   2.9564201319996375E-002
 Born           2   6.6651025742810684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5490102479104793     
 Born           1   2.9564201319994189E-002
 Born           2   6.6651025745036497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6158821519917783     
 Born           1   2.9564201319990584E-002
 Born           2   6.6651025738449711E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8098216465020793     
 Born           1   3.0833131852856129E-002
 Born           2   7.2954388582977474E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0981502136356784     
 Born           1   2.9564201319981751E-002
 Born           2   6.6651025733176965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6158821519905580     
 Born           1   2.9564201319986341E-002
 Born           2   6.6651025746625531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0981502913469754     
 Born           1   3.0833131852857906E-002
 Born           2   7.2954388577408497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8060605138613179     
 Born           1   2.9564201319992180E-002
 Born           2   6.6651025728445913E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6158821519918432     
 Born           1   2.9564201319977536E-002
 Born           2   6.6651025735843425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5490102479105303     
 Born           1   2.9564201319988371E-002
 Born           2   6.6651025742429370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8098216465021175     
 Born           1   3.0833131852859720E-002
 Born           2   7.2954388568975844E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.465712952512096     
 Born           1   2.4585333851599615E-002
 Born           2   4.1992937770162339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4167019349771000     
 Born           1   3.1294217909749261E-002
 Born           2   7.4947937197598932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8377107456298583     
 Born           1   2.9987825867977953E-002
 Born           2   6.8423327303909797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4956750042712716     
 Born           1   2.9987825867965053E-002
 Born           2   6.8423327301597804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6792755030076503     
 Born           1   2.9987825867976495E-002
 Born           2   6.8423327299320274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8415647671315973     
 Born           1   3.1294217909763035E-002
 Born           2   7.4947937193157023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9914819389633109     
 Born           1   2.9987825867957427E-002
 Born           2   6.8423327286060387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6792755030064006     
 Born           1   2.9987825867961795E-002
 Born           2   6.8423327297860328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9914820164178844     
 Born           1   3.1294217909755805E-002
 Born           2   7.4947937204261977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8377107456298738     
 Born           1   2.9987825867963867E-002
 Born           2   6.8423327297477957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6792755030077071     
 Born           1   2.9987825867957230E-002
 Born           2   6.8423327289487198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4956750042713240     
 Born           1   2.9987825867959846E-002
 Born           2   6.8423327304473176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8415647671316369     
 Born           1   3.1294217909745417E-002
 Born           2   7.4947937205048105E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.12766255275392     
 Born           1   2.4585333851599615E-002
 Born           2   4.1992937770162339E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7646758041180348     
 Born           1   3.1294217909749261E-002
 Born           2   7.4947937197598932E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8377107456298583     
 Born           1   2.9987825867977953E-002
 Born           2   6.8423327303909797E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4956750042712716     
 Born           1   2.9987825867965053E-002
 Born           2   6.8423327301597804E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6792755030076503     
 Born           1   2.9987825867976495E-002
 Born           2   6.8423327299320274E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8415647671315973     
 Born           1   3.1294217909763035E-002
 Born           2   7.4947937193157023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9914819389633109     
 Born           1   2.9987825867957427E-002
 Born           2   6.8423327286060387E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6792755030064006     
 Born           1   2.9987825867961795E-002
 Born           2   6.8423327297860328E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9914820164178844     
 Born           1   3.1294217909755805E-002
 Born           2   7.4947937204261977E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8377107456298738     
 Born           1   2.9987825867963867E-002
 Born           2   6.8423327297477957E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6792755030077071     
 Born           1   2.9987825867957230E-002
 Born           2   6.8423327289487198E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4956750042713240     
 Born           1   2.9987825867959846E-002
 Born           2   6.8423327304473176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8415647671316369     
 Born           1   3.1294217909745417E-002
 Born           2   7.4947937205048105E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.738845859786725     
 Born           1   2.4936442182122046E-002
 Born           2   4.3052099628002497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7304768676668729     
 Born           1   3.1847950195135324E-002
 Born           2   7.7275518871170308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8766496917554103     
 Born           1   3.0497970811460631E-002
 Born           2   7.0494311528626944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4845668752525971     
 Born           1   3.0497970811463861E-002
 Born           2   7.0494311524755258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7572621484215762     
 Born           1   3.0497970811465901E-002
 Born           2   7.0494311525584686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8806124681540988     
 Born           1   3.1847950195115347E-002
 Born           2   7.7275518879654773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0427420960535541     
 Born           1   3.0497970811466699E-002
 Born           2   7.0494311522787445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7572621484202999     
 Born           1   3.0497970811458653E-002
 Born           2   7.0494311529174168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0424996433460638     
 Born           1   3.1847950195124174E-002
 Born           2   7.7275518873841945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8766496917554276     
 Born           1   3.0497970811462119E-002
 Born           2   7.0494311526220476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7572621484216393     
 Born           1   3.0497970811466935E-002
 Born           2   7.0494311524013366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4845668752523955     
 Born           1   3.0497970811468125E-002
 Born           2   7.0494311516380420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8806124681541383     
 Born           1   3.1847950195115639E-002
 Born           2   7.7275518874724418E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.20222794045071     
 Born           1   2.4936442182122046E-002
 Born           2   4.3052099628002497E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0669358360927266     
 Born           1   3.1847950195135324E-002
 Born           2   7.7275518871170308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8766496917554103     
 Born           1   3.0497970811460631E-002
 Born           2   7.0494311528626944E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4845668752525971     
 Born           1   3.0497970811463861E-002
 Born           2   7.0494311524755258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7572621484215762     
 Born           1   3.0497970811465901E-002
 Born           2   7.0494311525584686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8806124681540988     
 Born           1   3.1847950195115347E-002
 Born           2   7.7275518879654773E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0427420960535541     
 Born           1   3.0497970811466699E-002
 Born           2   7.0494311522787445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7572621484202999     
 Born           1   3.0497970811458653E-002
 Born           2   7.0494311529174168E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0424996433460638     
 Born           1   3.1847950195124174E-002
 Born           2   7.7275518873841945E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8766496917554276     
 Born           1   3.0497970811462119E-002
 Born           2   7.0494311526220476E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7572621484216393     
 Born           1   3.0497970811466935E-002
 Born           2   7.0494311524013366E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4845668752523955     
 Born           1   3.0497970811468125E-002
 Born           2   7.0494311516380420E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8806124681541383     
 Born           1   3.1847950195115639E-002
 Born           2   7.7275518874724418E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.388497523683409     
 Born           1   2.5352212701771997E-002
 Born           2   4.4277466230575376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0555608903608231     
 Born           1   3.2498325820850979E-002
 Born           2   7.9959066059435169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9231425601650209     
 Born           1   3.1098231288481097E-002
 Born           2   7.2883262337542748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5260542891216806     
 Born           1   3.1098231288488119E-002
 Born           2   7.2883262328755872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8503734382194805     
 Born           1   3.1098231288476573E-002
 Born           2   7.2883262338680334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272308917199243     
 Born           1   3.2498325820845830E-002
 Born           2   7.9959066070803828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1251449574799928     
 Born           1   3.1098231288476365E-002
 Born           2   7.2883262337698453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8503734382181758     
 Born           1   3.1098231288489875E-002
 Born           2   7.2883262328471852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1249000334158543     
 Born           1   3.2498325820847829E-002
 Born           2   7.9959066069022565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9231425601650365     
 Born           1   3.1098231288480317E-002
 Born           2   7.2883262340024609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8503734382195436     
 Born           1   3.1098231288461554E-002
 Born           2   7.2883262333790826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5260542891214719     
 Born           1   3.1098231288478054E-002
 Born           2   7.2883262341387912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9272308917199643     
 Born           1   3.2498325820847197E-002
 Born           2   7.9959066071451625E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.91720967818105     
 Born           1   2.5352212701771997E-002
 Born           2   4.4277466230575376E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3771064912752067     
 Born           1   3.2498325820850979E-002
 Born           2   7.9959066059435169E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9231425601650209     
 Born           1   3.1098231288481097E-002
 Born           2   7.2883262337542748E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5260542891216806     
 Born           1   3.1098231288488119E-002
 Born           2   7.2883262328755872E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8503734382194805     
 Born           1   3.1098231288476573E-002
 Born           2   7.2883262338680334E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9272308917199243     
 Born           1   3.2498325820845830E-002
 Born           2   7.9959066070803828E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1251449574799928     
 Born           1   3.1098231288476365E-002
 Born           2   7.2883262337698453E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8503734382181758     
 Born           1   3.1098231288489875E-002
 Born           2   7.2883262328471852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1249000334158543     
 Born           1   3.2498325820847829E-002
 Born           2   7.9959066069022565E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9231425601650365     
 Born           1   3.1098231288480317E-002
 Born           2   7.2883262340024609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8503734382195436     
 Born           1   3.1098231288461554E-002
 Born           2   7.2883262333790826E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5260542891214719     
 Born           1   3.1098231288478054E-002
 Born           2   7.2883262341387912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9272308917199643     
 Born           1   3.2498325820847197E-002
 Born           2   7.9959066071451625E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.486236481184946     
 Born           1   2.5827675259110144E-002
 Born           2   4.5665473718207860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3628723942695373     
 Born           1   3.3241598986323360E-002
 Born           2   8.3001560246057961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9767610131969504     
 Born           1   3.1784797154105981E-002
 Born           2   7.5592175906428438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738327705356108     
 Born           1   3.1784797154094227E-002
 Born           2   7.5592175907463025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9577526394067437     
 Born           1   3.1784797154104094E-002
 Born           2   7.5592175902109749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9809916426064116     
 Born           1   3.3241598986321383E-002
 Born           2   8.3001560247732281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2201196468426216     
 Born           1   3.1784797154105260E-002
 Born           2   7.5592175902755378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9577526394053999     
 Born           1   3.1784797154100507E-002
 Born           2   7.5592175906259493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2198718288116597     
 Born           1   3.3241598986325810E-002
 Born           2   8.3001560239472042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9767610131969660     
 Born           1   3.1784797154117354E-002
 Born           2   7.5592175895729220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9577526394068112     
 Born           1   3.1784797154103116E-002
 Born           2   7.5592175905615802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5738327705353963     
 Born           1   3.1784797154107661E-002
 Born           2   7.5592175896819060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9809916426064555     
 Born           1   3.3241598986330285E-002
 Born           2   8.3001560245700038E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.10318439091486     
 Born           1   2.5827675259110144E-002
 Born           2   4.5665473718207860E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6650945405781927     
 Born           1   3.3241598986323360E-002
 Born           2   8.3001560246057961E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9767610131969504     
 Born           1   3.1784797154105981E-002
 Born           2   7.5592175906428438E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5738327705356108     
 Born           1   3.1784797154094227E-002
 Born           2   7.5592175907463025E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9577526394067437     
 Born           1   3.1784797154104094E-002
 Born           2   7.5592175902109749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9809916426064116     
 Born           1   3.3241598986321383E-002
 Born           2   8.3001560247732281E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2201196468426216     
 Born           1   3.1784797154105260E-002
 Born           2   7.5592175902755378E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9577526394053999     
 Born           1   3.1784797154100507E-002
 Born           2   7.5592175906259493E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2198718288116597     
 Born           1   3.3241598986325810E-002
 Born           2   8.3001560239472042E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9767610131969660     
 Born           1   3.1784797154117354E-002
 Born           2   7.5592175895729220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9577526394068112     
 Born           1   3.1784797154103116E-002
 Born           2   7.5592175905615802E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5738327705353963     
 Born           1   3.1784797154107661E-002
 Born           2   7.5592175896819060E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9809916426064555     
 Born           1   3.3241598986330285E-002
 Born           2   8.3001560245700038E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.125497488006474     
 Born           1   2.6347219943695849E-002
 Born           2   4.7192649132277375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6097018700853774     
 Born           1   3.4061059600701181E-002
 Born           2   8.6371660493683228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0359395254680925     
 Born           1   3.2541509660543221E-002
 Born           2   7.8591888561289048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6265554366107700     
 Born           1   3.2541509660543720E-002
 Born           2   7.8591888557126132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0762668891957885     
 Born           1   3.2541509660547162E-002
 Born           2   7.8591888553541299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0403273835345872     
 Born           1   3.4061059600703290E-002
 Born           2   8.6371660477025018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3249234488602148     
 Born           1   3.2541509660543713E-002
 Born           2   7.8591888557071827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0762668891944038     
 Born           1   3.2541509660544435E-002
 Born           2   7.8591888552823029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3246724562886003     
 Born           1   3.4061059600704859E-002
 Born           2   8.6371660478999431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0359395254681063     
 Born           1   3.2541509660554871E-002
 Born           2   7.8591888556508774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0762668891958489     
 Born           1   3.2541509660546114E-002
 Born           2   7.8591888556860828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6265554366105421     
 Born           1   3.2541509660554996E-002
 Born           2   7.8591888560533264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0403273835346294     
 Born           1   3.4061059600705747E-002
 Born           2   8.6371660483758713E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.29818161814114     
 Born           1   2.6347219943695849E-002
 Born           2   4.7192649132277375E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8874241881891143     
 Born           1   3.4061059600701181E-002
 Born           2   8.6371660493683228E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0359395254680925     
 Born           1   3.2541509660543221E-002
 Born           2   7.8591888561289048E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6265554366107700     
 Born           1   3.2541509660543720E-002
 Born           2   7.8591888557126132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0762668891957885     
 Born           1   3.2541509660547162E-002
 Born           2   7.8591888553541299E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0403273835345872     
 Born           1   3.4061059600703290E-002
 Born           2   8.6371660477025018E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3249234488602148     
 Born           1   3.2541509660543713E-002
 Born           2   7.8591888557071827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0762668891944038     
 Born           1   3.2541509660544435E-002
 Born           2   7.8591888552823029E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3246724562886003     
 Born           1   3.4061059600704859E-002
 Born           2   8.6371660478999431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0359395254681063     
 Born           1   3.2541509660554871E-002
 Born           2   7.8591888556508774E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0762668891958489     
 Born           1   3.2541509660546114E-002
 Born           2   7.8591888556860828E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6265554366105421     
 Born           1   3.2541509660554996E-002
 Born           2   7.8591888560533264E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0403273835346294     
 Born           1   3.4061059600705747E-002
 Born           2   8.6371660483758713E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.671754849203950     
 Born           1   2.6879503309784815E-002
 Born           2   4.8804568621178974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4331025026539592     
 Born           1   3.4920358470768333E-002
 Born           2   8.9982827448092486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0974198410136582     
 Born           1   3.3333565884350852E-002
 Born           2   8.1803294375872734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814040469896865     
 Born           1   3.3333565884344239E-002
 Born           2   8.1803294373935997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1993950892397249     
 Born           1   3.3333565884341401E-002
 Born           2   8.1803294383156879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1019752722520031     
 Born           1   3.4920358470773620E-002
 Born           2   8.9982827446321808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4338403147905190     
 Born           1   3.3333565884345460E-002
 Born           2   8.1803294386965098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1993950892383012     
 Born           1   3.3333565884342553E-002
 Born           2   8.1803294377847866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4335861404680070     
 Born           1   3.4920358470764315E-002
 Born           2   8.9982827450533310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0974198410136720     
 Born           1   3.3333565884345849E-002
 Born           2   8.1803294382021434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1993950892397871     
 Born           1   3.3333565884345329E-002
 Born           2   8.1803294381241324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814040469894485     
 Born           1   3.3333565884349721E-002
 Born           2   8.1803294390771881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1019752722520475     
 Born           1   3.4920358470764801E-002
 Born           2   8.9982827449705495E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.65722274923462     
 Born           1   2.6879503309784815E-002
 Born           2   4.8804568621178974E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4331025026539592     
 Born           1   3.4920358470768333E-002
 Born           2   8.9982827448092486E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0974198410136582     
 Born           1   3.3333565884350852E-002
 Born           2   8.1803294375872734E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6814040469896865     
 Born           1   3.3333565884344239E-002
 Born           2   8.1803294373935997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1993950892397249     
 Born           1   3.3333565884341401E-002
 Born           2   8.1803294383156879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1019752722520031     
 Born           1   3.4920358470773620E-002
 Born           2   8.9982827446321808E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4338403147905190     
 Born           1   3.3333565884345460E-002
 Born           2   8.1803294386965098E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1993950892383012     
 Born           1   3.3333565884342553E-002
 Born           2   8.1803294377847866E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4335861404680070     
 Born           1   3.4920358470764315E-002
 Born           2   8.9982827450533310E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0974198410136720     
 Born           1   3.3333565884345849E-002
 Born           2   8.1803294382021434E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1993950892397871     
 Born           1   3.3333565884345329E-002
 Born           2   8.1803294381241324E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6814040469894485     
 Born           1   3.3333565884349721E-002
 Born           2   8.1803294390771881E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1019752722520475     
 Born           1   3.4920358470764801E-002
 Born           2   8.9982827449705495E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.865766003713837     
 Born           1   2.7372798101850532E-002
 Born           2   5.0404538110837194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3626185944939664     
 Born           1   3.5756904351746686E-002
 Born           2   9.3670341293691201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1557238871564084     
 Born           1   3.4101335711328111E-002
 Born           2   8.5076768748092917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7336261992487390     
 Born           1   3.4101335711322914E-002
 Born           2   8.5076768745275265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3161726379846996     
 Born           1   3.4101335711332455E-002
 Born           2   8.5076768752162239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1604487799923935     
 Born           1   3.5756904351733752E-002
 Born           2   9.3670341305130387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5372521909086467     
 Born           1   3.4101335711317078E-002
 Born           2   8.5076768755186445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3161726379832261     
 Born           1   3.4101335711321637E-002
 Born           2   8.5076768737406966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5369952674484635     
 Born           1   3.5756904351747797E-002
 Born           2   9.3670341300461772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1557238871564208     
 Born           1   3.4101335711322622E-002
 Born           2   8.5076768752559138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3161726379847556     
 Born           1   3.4101335711315461E-002
 Born           2   8.5076768748379078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7336261992484894     
 Born           1   3.4101335711326251E-002
 Born           2   8.5076768754235844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1604487799924352     
 Born           1   3.5756904351726952E-002
 Born           2   9.3670341304086477E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   892.91064619961776     
 Born           1   2.7372798101850532E-002
 Born           2   5.0404538110837194E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3626185944939664     
 Born           1   3.5756904351746686E-002
 Born           2   9.3670341293691201E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1557238871564084     
 Born           1   3.4101335711328111E-002
 Born           2   8.5076768748092917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7336261992487390     
 Born           1   3.4101335711322914E-002
 Born           2   8.5076768745275265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3161726379846996     
 Born           1   3.4101335711332455E-002
 Born           2   8.5076768752162239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1604487799923935     
 Born           1   3.5756904351733752E-002
 Born           2   9.3670341305130387E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5372521909086467     
 Born           1   3.4101335711317078E-002
 Born           2   8.5076768755186445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3161726379832261     
 Born           1   3.4101335711321637E-002
 Born           2   8.5076768737406966E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5369952674484635     
 Born           1   3.5756904351747797E-002
 Born           2   9.3670341300461772E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1557238871564208     
 Born           1   3.4101335711322622E-002
 Born           2   8.5076768752559138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3161726379847556     
 Born           1   3.4101335711315461E-002
 Born           2   8.5076768748379078E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7336261992484894     
 Born           1   3.4101335711326251E-002
 Born           2   8.5076768754235844E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1604487799924352     
 Born           1   3.5756904351726952E-002
 Born           2   9.3670341304086477E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.193510631277185     
 Born           1   2.7754230564076433E-002
 Born           2   5.1848488403020584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.317156122812790     
 Born           1   3.6479326989400977E-002
 Born           2   9.7176871133045466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2030050655361091     
 Born           1   3.4758093843255268E-002
 Born           2   8.8179464604942081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7763984455275472     
 Born           1   3.4758093843220192E-002
 Born           2   8.8179464625962728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4108933840407882     
 Born           1   3.4758093843251028E-002
 Born           2   8.8179464609095687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2078883537785092     
 Born           1   3.6479326989386378E-002
 Born           2   9.7176871156488397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6213732141237491     
 Born           1   3.4758093843227124E-002
 Born           2   8.8179464627296175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4108933840392792     
 Born           1   3.4758093843244416E-002
 Born           2   8.8179464609741424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6211145825030657     
 Born           1   3.6479326989394240E-002
 Born           2   9.7176871135745482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2030050655361251     
 Born           1   3.4758093843244041E-002
 Born           2   8.8179464610061142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4108933840408540     
 Born           1   3.4758093843224980E-002
 Born           2   8.8179464624937995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7763984455272857     
 Born           1   3.4758093843240773E-002
 Born           2   8.8179464623359328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2078883537785492     
 Born           1   3.6479326989388168E-002
 Born           2   9.7176871152066194E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.46254289036017     
 Born           1   2.7754230564076433E-002
 Born           2   5.1848488403020584E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.317156122812790     
 Born           1   3.6479326989400977E-002
 Born           2   9.7176871133045466E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2030050655361091     
 Born           1   3.4758093843255268E-002
 Born           2   8.8179464604942081E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7763984455275472     
 Born           1   3.4758093843220192E-002
 Born           2   8.8179464625962728E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4108933840407882     
 Born           1   3.4758093843251028E-002
 Born           2   8.8179464609095687E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2078883537785092     
 Born           1   3.6479326989386378E-002
 Born           2   9.7176871156488397E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6213732141237491     
 Born           1   3.4758093843227124E-002
 Born           2   8.8179464627296175E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4108933840392792     
 Born           1   3.4758093843244416E-002
 Born           2   8.8179464609741424E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6211145825030657     
 Born           1   3.6479326989394240E-002
 Born           2   9.7176871135745482E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2030050655361251     
 Born           1   3.4758093843244041E-002
 Born           2   8.8179464610061142E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4108933840408540     
 Born           1   3.4758093843224980E-002
 Born           2   8.8179464624937995E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7763984455272857     
 Born           1   3.4758093843240773E-002
 Born           2   8.8179464623359328E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2078883537785492     
 Born           1   3.6479326989388168E-002
 Born           2   9.7176871152066194E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.851385313948583     
 Born           1   2.7938229071756290E-002
 Born           2   5.2957105262068343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.211421305285024     
 Born           1   3.6975619502896011E-002
 Born           2   1.0016617707262391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2298374642347238     
 Born           1   3.5197926542180999E-002
 Born           2   9.0808151538902522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8015027799385752     
 Born           1   3.5197926542192073E-002
 Born           2   9.0808151542497194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4646888577453296     
 Born           1   3.5197926542192691E-002
 Born           2   9.0808151540814567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2348514358115366     
 Born           1   3.6975619502888732E-002
 Born           2   1.0016617707713143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6696303301166076     
 Born           1   3.5197926542191851E-002
 Born           2   9.0808151544513729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4646888577437895     
 Born           1   3.5197926542187064E-002
 Born           2   9.0808151537907482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6693717349911372     
 Born           1   3.6975619502892347E-002
 Born           2   1.0016617707338931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2298374642347443     
 Born           1   3.5197926542193177E-002
 Born           2   9.0808151546315849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4646888577453945     
 Born           1   3.5197926542183358E-002
 Born           2   9.0808151554201211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8015027799383083     
 Born           1   3.5197926542188201E-002
 Born           2   9.0808151550225672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2348514358115801     
 Born           1   3.6975619502889592E-002
 Born           2   1.0016617707591304E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   850.73157243124137     
 Born           1   2.7938229071756290E-002
 Born           2   5.2957105262068343E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.211421305285024     
 Born           1   3.6975619502896011E-002
 Born           2   1.0016617707262391E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2298374642347238     
 Born           1   3.5197926542180999E-002
 Born           2   9.0808151538902522E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8015027799385752     
 Born           1   3.5197926542192073E-002
 Born           2   9.0808151542497194E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4646888577453296     
 Born           1   3.5197926542192691E-002
 Born           2   9.0808151540814567E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2348514358115366     
 Born           1   3.6975619502888732E-002
 Born           2   1.0016617707713143E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6696303301166076     
 Born           1   3.5197926542191851E-002
 Born           2   9.0808151544513729E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4646888577437895     
 Born           1   3.5197926542187064E-002
 Born           2   9.0808151537907482E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6693717349911372     
 Born           1   3.6975619502892347E-002
 Born           2   1.0016617707338931E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2298374642347443     
 Born           1   3.5197926542193177E-002
 Born           2   9.0808151546315849E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4646888577453945     
 Born           1   3.5197926542183358E-002
 Born           2   9.0808151554201211E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8015027799383083     
 Born           1   3.5197926542188201E-002
 Born           2   9.0808151550225672E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2348514358115801     
 Born           1   3.6975619502889592E-002
 Born           2   1.0016617707591304E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.833068828123757     
 Born           1   2.7848068490130686E-002
 Born           2   5.3554944038328273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.940604802301536     
 Born           1   3.7137759834611657E-002
 Born           2   1.0228524695396089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2274026738394146     
 Born           1   3.5319243026479513E-002
 Born           2   9.2645777639222863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012202915510889     
 Born           1   3.5319243026484613E-002
 Born           2   9.2645777634266447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4599051138020736     
 Born           1   3.5319243026484766E-002
 Born           2   9.2645777634495620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2325024900080415     
 Born           1   3.7137759834583610E-002
 Born           2   1.0228524698689644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6665003776882177     
 Born           1   3.5319243026475287E-002
 Born           2   9.2645777636769599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4599051138005255     
 Born           1   3.5319243026479610E-002
 Born           2   9.2645777641296197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6662441834932542     
 Born           1   3.7137759834598084E-002
 Born           2   1.0228524696345217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2274026738394306     
 Born           1   3.5319243026489533E-002
 Born           2   9.2645777624809697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4599051138021411     
 Born           1   3.5319243026477383E-002
 Born           2   9.2645777634644386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012202915508149     
 Born           1   3.5319243026480651E-002
 Born           2   9.2645777628185103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2325024900080837     
 Born           1   3.7137759834593553E-002
 Born           2   1.0228524696955272E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   820.75281073909935     
 Born           1   2.7848068490130686E-002
 Born           2   5.3554944038328273E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.940604802301536     
 Born           1   3.7137759834611657E-002
 Born           2   1.0228524695396089E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2274026738394146     
 Born           1   3.5319243026479513E-002
 Born           2   9.2645777639222863E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8012202915510889     
 Born           1   3.5319243026484613E-002
 Born           2   9.2645777634266447E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4599051138020736     
 Born           1   3.5319243026484766E-002
 Born           2   9.2645777634495620E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2325024900080415     
 Born           1   3.7137759834583610E-002
 Born           2   1.0228524698689644E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6665003776882177     
 Born           1   3.5319243026475287E-002
 Born           2   9.2645777636769599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4599051138005255     
 Born           1   3.5319243026479610E-002
 Born           2   9.2645777641296197E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6662441834932542     
 Born           1   3.7137759834598084E-002
 Born           2   1.0228524696345217E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2274026738394306     
 Born           1   3.5319243026489533E-002
 Born           2   9.2645777624809697E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4599051138021411     
 Born           1   3.5319243026477383E-002
 Born           2   9.2645777634644386E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8012202915508149     
 Born           1   3.5319243026480651E-002
 Born           2   9.2645777628185103E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2325024900080837     
 Born           1   3.7137759834593553E-002
 Born           2   1.0228524696955272E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   68.172043998076276     
 Born           1   2.7446171826432338E-002
 Born           2   5.3531243112796156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.412455531241736     
 Born           1   3.6899695169394175E-002
 Born           2   1.0327254833562338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1907432312895234     
 Born           1   3.5060809097866262E-002
 Born           2   9.3459351260467748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711610557037960     
 Born           1   3.5060809097860982E-002
 Born           2   9.3459351251196451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3866150357152582     
 Born           1   3.5060809097870349E-002
 Born           2   9.3459351244920777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1958718625875768     
 Born           1   3.6899695169396583E-002
 Born           2   1.0327254833382477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6032263376234370     
 Born           1   3.5060809097871001E-002
 Born           2   9.3459351248097896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3866150357137172     
 Born           1   3.5060809097854945E-002
 Born           2   9.3459351253191898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6029751935571319     
 Born           1   3.6899695169392677E-002
 Born           2   1.0327254833631973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1907432312895403     
 Born           1   3.5060809097872979E-002
 Born           2   9.3459351248049785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3866150357153302     
 Born           1   3.5060809097862543E-002
 Born           2   9.3459351255049353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711610557035176     
 Born           1   3.5060809097868142E-002
 Born           2   9.3459351247451332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1958718625876172     
 Born           1   3.6899695169391712E-002
 Born           2   1.0327254833479650E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   784.83615947482667     
 Born           1   2.7446171826432338E-002
 Born           2   5.3531243112796156E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.412455531241736     
 Born           1   3.6899695169394175E-002
 Born           2   1.0327254833562338E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1907432312895234     
 Born           1   3.5060809097866262E-002
 Born           2   9.3459351260467748E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7711610557037960     
 Born           1   3.5060809097860982E-002
 Born           2   9.3459351251196451E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3866150357152582     
 Born           1   3.5060809097870349E-002
 Born           2   9.3459351244920777E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1958718625875768     
 Born           1   3.6899695169396583E-002
 Born           2   1.0327254833382477E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6032263376234370     
 Born           1   3.5060809097871001E-002
 Born           2   9.3459351248097896E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3866150357137172     
 Born           1   3.5060809097854945E-002
 Born           2   9.3459351253191898E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6029751935571319     
 Born           1   3.6899695169392677E-002
 Born           2   1.0327254833631973E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1907432312895403     
 Born           1   3.5060809097872979E-002
 Born           2   9.3459351248049785E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3866150357153302     
 Born           1   3.5060809097862543E-002
 Born           2   9.3459351255049353E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7711610557035176     
 Born           1   3.5060809097868142E-002
 Born           2   9.3459351247451332E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1958718625876172     
 Born           1   3.6899695169391712E-002
 Born           2   1.0327254833479650E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.299191932868780     
 Born           1   2.6757291969153409E-002
 Born           2   5.2892920208780453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.585707874693643     
 Born           1   3.6270896375083170E-002
 Born           2   1.0306635264214794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215132886859474     
 Born           1   3.4433332681644932E-002
 Born           2   9.3197291599599958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7126702135579879     
 Born           1   3.4433332681626114E-002
 Born           2   9.3197291598077494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2481249390622091     
 Born           1   3.4433332681637022E-002
 Born           2   9.3197291597083579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1266117165940237     
 Born           1   3.6270896375090352E-002
 Born           2   1.0306635264448191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4826583907156534     
 Born           1   3.4433332681634975E-002
 Born           2   9.3197291585831309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2481249390606841     
 Born           1   3.4433332681630104E-002
 Born           2   9.3197291594676013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4824147001012582     
 Born           1   3.6270896375085786E-002
 Born           2   1.0306635264514208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215132886859585     
 Born           1   3.4433332681639034E-002
 Born           2   9.3197291590863972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2481249390622766     
 Born           1   3.4433332681626544E-002
 Born           2   9.3197291599311628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7126702135577063     
 Born           1   3.4433332681640234E-002
 Born           2   9.3197291594915947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1266117165940615     
 Born           1   3.6270896375078264E-002
 Born           2   1.0306635264238363E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   744.85545342248543     
 Born           1   2.6757291969153409E-002
 Born           2   5.2892920208780453E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.585707874693643     
 Born           1   3.6270896375083170E-002
 Born           2   1.0306635264214794E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1215132886859474     
 Born           1   3.4433332681644932E-002
 Born           2   9.3197291599599958E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7126702135579879     
 Born           1   3.4433332681626114E-002
 Born           2   9.3197291598077494E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2481249390622091     
 Born           1   3.4433332681637022E-002
 Born           2   9.3197291597083579E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1266117165940237     
 Born           1   3.6270896375090352E-002
 Born           2   1.0306635264448191E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4826583907156534     
 Born           1   3.4433332681634975E-002
 Born           2   9.3197291585831309E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2481249390606841     
 Born           1   3.4433332681630104E-002
 Born           2   9.3197291594676013E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4824147001012582     
 Born           1   3.6270896375085786E-002
 Born           2   1.0306635264514208E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1215132886859585     
 Born           1   3.4433332681639034E-002
 Born           2   9.3197291590863972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2481249390622766     
 Born           1   3.4433332681626544E-002
 Born           2   9.3197291599311628E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7126702135577063     
 Born           1   3.4433332681640234E-002
 Born           2   9.3197291594915947E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1266117165940615     
 Born           1   3.6270896375078264E-002
 Born           2   1.0306635264238363E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.279644141796496     
 Born           1   2.5867377120604034E-002
 Born           2   5.1773116501840707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.488840599920119     
 Born           1   3.5342558246919037E-002
 Born           2   1.0184402458770016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0282997994300018     
 Born           1   3.3524925862649331E-002
 Born           2   9.2023937295916550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331304414680696     
 Born           1   3.3524925862639915E-002
 Born           2   9.2023937298049433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0616186510316350     
 Born           1   3.3524925862646444E-002
 Born           2   9.2023937297791623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0333189253881656     
 Born           1   3.5342558246918808E-002
 Born           2   1.0184402458384038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3198322044109227     
 Born           1   3.3524925862640186E-002
 Born           2   9.2023937297504784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0616186510301420     
 Born           1   3.3524925862641580E-002
 Born           2   9.2023937296819528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3195975979251342     
 Born           1   3.5342558246927072E-002
 Born           2   1.0184402457656890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0282997994300129     
 Born           1   3.3524925862653508E-002
 Born           2   9.2023937295149247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0616186510317007     
 Born           1   3.3524925862642427E-002
 Born           2   9.2023937292617567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331304414677912     
 Born           1   3.3524925862649442E-002
 Born           2   9.2023937293252760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0333189253881963     
 Born           1   3.5342558246928613E-002
 Born           2   1.0184402457188696E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   703.85660462847784     
 Born           1   2.5867377120604034E-002
 Born           2   5.1773116501840707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.488840599920119     
 Born           1   3.5342558246919037E-002
 Born           2   1.0184402458770016E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0282997994300018     
 Born           1   3.3524925862649331E-002
 Born           2   9.2023937295916550E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6331304414680696     
 Born           1   3.3524925862639915E-002
 Born           2   9.2023937298049433E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0616186510316350     
 Born           1   3.3524925862646444E-002
 Born           2   9.2023937297791623E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0333189253881656     
 Born           1   3.5342558246918808E-002
 Born           2   1.0184402458384038E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3198322044109227     
 Born           1   3.3524925862640186E-002
 Born           2   9.2023937297504784E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0616186510301420     
 Born           1   3.3524925862641580E-002
 Born           2   9.2023937296819528E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3195975979251342     
 Born           1   3.5342558246927072E-002
 Born           2   1.0184402457656890E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0282997994300129     
 Born           1   3.3524925862653508E-002
 Born           2   9.2023937295149247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0616186510317007     
 Born           1   3.3524925862642427E-002
 Born           2   9.2023937292617567E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6331304414677912     
 Born           1   3.3524925862649442E-002
 Born           2   9.2023937293252760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0333189253881963     
 Born           1   3.5342558246928613E-002
 Born           2   1.0184402457188696E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.753815799754776     
 Born           1   2.4897192977775207E-002
 Born           2   5.0387387002515352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.211717923801636     
 Born           1   3.4260250685494563E-002
 Born           2   9.9962927545922884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9240978127649027     
 Born           1   3.2474792752294826E-002
 Born           2   9.0265222591694307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5437861294455972     
 Born           1   3.2474792752280990E-002
 Born           2   9.0265222599073957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8531049210801447     
 Born           1   3.2474792752288900E-002
 Born           2   9.0265222596592164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9290071888390323     
 Born           1   3.4260250685482878E-002
 Born           2   9.9962927551691354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1375452287808105     
 Born           1   3.2474792752279893E-002
 Born           2   9.0265222600759213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8531049210786898     
 Born           1   3.2474792752287193E-002
 Born           2   9.0265222598353274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1373202578540331     
 Born           1   3.4260250685485473E-002
 Born           2   9.9962927551328458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9240978127649115     
 Born           1   3.2474792752287013E-002
 Born           2   9.0265222602005951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8531049210802086     
 Born           1   3.2474792752281642E-002
 Born           2   9.0265222598246250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5437861294453232     
 Born           1   3.2474792752290114E-002
 Born           2   9.0265222594310162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9290071888390661     
 Born           1   3.4260250685492946E-002
 Born           2   9.9962927545026113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   665.16823553898030     
 Born           1   2.4897192977775207E-002
 Born           2   5.0387387002515352E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.211717923801636     
 Born           1   3.4260250685494563E-002
 Born           2   9.9962927545922884E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9240978127649027     
 Born           1   3.2474792752294826E-002
 Born           2   9.0265222591694307E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5437861294455972     
 Born           1   3.2474792752280990E-002
 Born           2   9.0265222599073957E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8531049210801447     
 Born           1   3.2474792752288900E-002
 Born           2   9.0265222596592164E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9290071888390323     
 Born           1   3.4260250685482878E-002
 Born           2   9.9962927551691354E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1375452287808105     
 Born           1   3.2474792752279893E-002
 Born           2   9.0265222600759213E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8531049210786898     
 Born           1   3.2474792752287193E-002
 Born           2   9.0265222598353274E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1373202578540331     
 Born           1   3.4260250685485473E-002
 Born           2   9.9962927551328458E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9240978127649115     
 Born           1   3.2474792752287013E-002
 Born           2   9.0265222602005951E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8531049210802086     
 Born           1   3.2474792752281642E-002
 Born           2   9.0265222598246250E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5437861294453232     
 Born           1   3.2474792752290114E-002
 Born           2   9.0265222594310162E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9290071888390661     
 Born           1   3.4260250685492946E-002
 Born           2   9.9962927545026113E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.630978689177930     
 Born           1   2.3968118943965673E-002
 Born           2   4.8967826649383704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.850124099790008     
 Born           1   3.3181121151402634E-002
 Born           2   9.7844841449733994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225850107652586     
 Born           1   3.1432503541570338E-002
 Born           2   8.8303856863821784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4565097272195091     
 Born           1   3.1432503541566369E-002
 Born           2   8.8303856864027538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6499606371374567     
 Born           1   3.1432503541567271E-002
 Born           2   8.8303856865246873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8273757125639425     
 Born           1   3.3181121151404175E-002
 Born           2   9.7844841444663669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9598151051933952     
 Born           1   3.1432503541564266E-002
 Born           2   8.8303856863959423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6499606371360480     
 Born           1   3.1432503541565647E-002
 Born           2   8.8303856862491210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9595992318676902     
 Born           1   3.3181121151399894E-002
 Born           2   9.7844841450883127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8225850107652599     
 Born           1   3.1432503541568152E-002
 Born           2   8.8303856867216746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6499606371375064     
 Born           1   3.1432503541559458E-002
 Born           2   8.8303856867251427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4565097272192320     
 Born           1   3.1432503541568783E-002
 Born           2   8.8303856865383306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8273757125639745     
 Born           1   3.3181121151406485E-002
 Born           2   9.7844841451046665E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   631.56527390713438     
 Born           1   2.3968118943965673E-002
 Born           2   4.8967826649383704E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.850124099790008     
 Born           1   3.3181121151402634E-002
 Born           2   9.7844841449733994E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8225850107652586     
 Born           1   3.1432503541570338E-002
 Born           2   8.8303856863821784E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4565097272195091     
 Born           1   3.1432503541566369E-002
 Born           2   8.8303856864027538E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6499606371374567     
 Born           1   3.1432503541567271E-002
 Born           2   8.8303856865246873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8273757125639425     
 Born           1   3.3181121151404175E-002
 Born           2   9.7844841444663669E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9598151051933952     
 Born           1   3.1432503541564266E-002
 Born           2   8.8303856863959423E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6499606371360480     
 Born           1   3.1432503541565647E-002
 Born           2   8.8303856862491210E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9595992318676902     
 Born           1   3.3181121151399894E-002
 Born           2   9.7844841450883127E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8225850107652599     
 Born           1   3.1432503541568152E-002
 Born           2   8.8303856867216746E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6499606371375064     
 Born           1   3.1432503541559458E-002
 Born           2   8.8303856867251427E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4565097272192320     
 Born           1   3.1432503541568783E-002
 Born           2   8.8303856865383306E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8273757125639745     
 Born           1   3.3181121151406485E-002
 Born           2   9.7844841451046665E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.754530261401193     
 Born           1   2.3178500093279493E-002
 Born           2   4.7712363503685682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.494889219435358     
 Born           1   3.2239843045804149E-002
 Born           2   9.5872857473627767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352675813993508     
 Born           1   3.0525809267047312E-002
 Born           2   8.6486368155239542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3813124484023729     
 Born           1   3.0525809267055164E-002
 Born           2   8.6486368142418797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4752174782972896     
 Born           1   3.0525809267055299E-002
 Born           2   8.6486368155654954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7399499875380235     
 Born           1   3.2239843045802588E-002
 Born           2   9.5872857469340547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8068607815968889     
 Born           1   3.0525809267046376E-002
 Born           2   8.6486368152776302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4752174782959120     
 Born           1   3.0525809267049734E-002
 Born           2   8.6486368148839306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8066525807912761     
 Born           1   3.2239843045807404E-002
 Born           2   9.5872857470450837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352675813993632     
 Born           1   3.0525809267052142E-002
 Born           2   8.6486368151017265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4752174782973473     
 Born           1   3.0525809267047843E-002
 Born           2   8.6486368148343663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3813124484021135     
 Born           1   3.0525809267057637E-002
 Born           2   8.6486368145803052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7399499875380515     
 Born           1   3.2239843045804358E-002
 Born           2   9.5872857472043314E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   604.88590467388894     
 Born           1   2.3178500093279493E-002
 Born           2   4.7712363503685682E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.494889219435358     
 Born           1   3.2239843045804149E-002
 Born           2   9.5872857473627767E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7352675813993508     
 Born           1   3.0525809267047312E-002
 Born           2   8.6486368155239542E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3813124484023729     
 Born           1   3.0525809267055164E-002
 Born           2   8.6486368142418797E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4752174782972896     
 Born           1   3.0525809267055299E-002
 Born           2   8.6486368155654954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7399499875380235     
 Born           1   3.2239843045802588E-002
 Born           2   9.5872857469340547E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8068607815968889     
 Born           1   3.0525809267046376E-002
 Born           2   8.6486368152776302E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4752174782959120     
 Born           1   3.0525809267049734E-002
 Born           2   8.6486368148839306E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8066525807912761     
 Born           1   3.2239843045807404E-002
 Born           2   9.5872857470450837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7352675813993632     
 Born           1   3.0525809267052142E-002
 Born           2   8.6486368151017265E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4752174782973473     
 Born           1   3.0525809267047843E-002
 Born           2   8.6486368148343663E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3813124484021135     
 Born           1   3.0525809267057637E-002
 Born           2   8.6486368145803052E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7399499875380515     
 Born           1   3.2239843045804358E-002
 Born           2   9.5872857472043314E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.711847306215255     
 Born           1   2.2596043241875675E-002
 Born           2   4.6763725417738892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.212624548816452     
 Born           1   3.1533870109964064E-002
 Born           2   9.4337646744570050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6703349786918946     
 Born           1   2.9846884124559280E-002
 Born           2   8.5075058548023791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3253351132877031     
 Born           1   2.9846884124551779E-002
 Born           2   8.5075058543754393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3452688698316448     
 Born           1   2.9846884124564245E-002
 Born           2   8.5075058542219948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749339849143476     
 Born           1   3.1533870109956529E-002
 Born           2   9.4337646754713561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6930823601649427     
 Born           1   2.9846884124556508E-002
 Born           2   8.5075058541708368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3452688698302921     
 Born           1   2.9846884124547526E-002
 Born           2   8.5075058547536076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6928797944518976     
 Born           1   3.1533870109970254E-002
 Born           2   9.4337646747918758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6703349786919093     
 Born           1   2.9846884124557587E-002
 Born           2   8.5075058548605073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3452688698317026     
 Born           1   2.9846884124557264E-002
 Born           2   8.5075058543370246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3253351132874496     
 Born           1   2.9846884124563482E-002
 Born           2   8.5075058539407243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749339849143761     
 Born           1   3.1533870109959422E-002
 Born           2   9.4337646749765547E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   586.09997717463341     
 Born           1   2.2596043241875675E-002
 Born           2   4.6763725417738892E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.212624548816452     
 Born           1   3.1533870109964064E-002
 Born           2   9.4337646744570050E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6703349786918946     
 Born           1   2.9846884124559280E-002
 Born           2   8.5075058548023791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3253351132877031     
 Born           1   2.9846884124551779E-002
 Born           2   8.5075058543754393E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3452688698316448     
 Born           1   2.9846884124564245E-002
 Born           2   8.5075058542219948E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6749339849143476     
 Born           1   3.1533870109956529E-002
 Born           2   9.4337646754713561E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6930823601649427     
 Born           1   2.9846884124556508E-002
 Born           2   8.5075058541708368E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3452688698302921     
 Born           1   2.9846884124547526E-002
 Born           2   8.5075058547536076E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6928797944518976     
 Born           1   3.1533870109970254E-002
 Born           2   9.4337646747918758E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6703349786919093     
 Born           1   2.9846884124557587E-002
 Born           2   8.5075058548605073E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3452688698317026     
 Born           1   2.9846884124557264E-002
 Born           2   8.5075058543370246E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3253351132874496     
 Born           1   2.9846884124563482E-002
 Born           2   8.5075058539407243E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6749339849143761     
 Born           1   3.1533870109959422E-002
 Born           2   9.4337646749765547E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   21.812792339994573     
 Born           1   2.2260938611310919E-002
 Born           2   4.6210488862543809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.044067527764907     
 Born           1   3.1123737910271496E-002
 Born           2   9.3427437264264129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6327950665364113     
 Born           1   2.9452828283374779E-002
 Born           2   8.4239446346677681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2929534691533027     
 Born           1   2.9452828283376403E-002
 Born           2   8.4239446345416957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2701398774379147     
 Born           1   2.9452828283374043E-002
 Born           2   8.4239446344498801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373449064377166     
 Born           1   3.1123737910267468E-002
 Born           2   9.3427437263721676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6272910993731511     
 Born           1   2.9452828283368024E-002
 Born           2   8.4239446348724343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2701398774365904     
 Born           1   2.9452828283366799E-002
 Born           2   8.4239446344398512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6270917681658563     
 Born           1   3.1123737910269247E-002
 Born           2   9.3427437263010602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6327950665364264     
 Born           1   2.9452828283381017E-002
 Born           2   8.4239446344607871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2701398774379724     
 Born           1   2.9452828283373984E-002
 Born           2   8.4239446342849241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2929534691530544     
 Born           1   2.9452828283381489E-002
 Born           2   8.4239446342330044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373449064377410     
 Born           1   3.1123737910269213E-002
 Born           2   9.3427437259045227E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   575.59560871377573     
 Born           1   2.2260938611310919E-002
 Born           2   4.6210488862543809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.044067527764907     
 Born           1   3.1123737910271496E-002
 Born           2   9.3427437264264129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6327950665364113     
 Born           1   2.9452828283374779E-002
 Born           2   8.4239446346677681E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2929534691533027     
 Born           1   2.9452828283376403E-002
 Born           2   8.4239446345416957E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2701398774379147     
 Born           1   2.9452828283374043E-002
 Born           2   8.4239446344498801E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6373449064377166     
 Born           1   3.1123737910267468E-002
 Born           2   9.3427437263721676E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6272910993731511     
 Born           1   2.9452828283368024E-002
 Born           2   8.4239446348724343E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2701398774365904     
 Born           1   2.9452828283366799E-002
 Born           2   8.4239446344398512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6270917681658563     
 Born           1   3.1123737910269247E-002
 Born           2   9.3427437263010602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6327950665364264     
 Born           1   2.9452828283381017E-002
 Born           2   8.4239446344607871E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2701398774379724     
 Born           1   2.9452828283373984E-002
 Born           2   8.4239446342849241E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2929534691530544     
 Born           1   2.9452828283381489E-002
 Born           2   8.4239446342330044E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6373449064377410     
 Born           1   3.1123737910269213E-002
 Born           2   9.3427437259045227E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.230637175227280     
 Born           1   2.0951773535293778E-002
 Born           2   4.4004683034493597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.353269656244821     
 Born           1   2.9497118582494236E-002
 Born           2   8.9708912706507529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4849955557320507     
 Born           1   2.7892128674628754E-002
 Born           2   8.0832263140373791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1653481718646583     
 Born           1   2.7892128674618277E-002
 Born           2   8.0832263138423175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9743415672328748     
 Born           1   2.7892128674626010E-002
 Born           2   8.0832263142651333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4893461137308646     
 Born           1   2.9497118582495166E-002
 Born           2   8.9708912703105424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3681917179636249     
 Born           1   2.7892128674616379E-002
 Born           2   8.0832263144443872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9743415672316083     
 Born           1   2.7892128674618242E-002
 Born           2   8.0832263141228819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3680049811202775     
 Born           1   2.9497118582495142E-002
 Born           2   8.9708912699655385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4849955557320609     
 Born           1   2.7892128674620712E-002
 Born           2   8.0832263145413691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9743415672329352     
 Born           1   2.7892128674620955E-002
 Born           2   8.0832263140172942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1653481718644154     
 Born           1   2.7892128674628099E-002
 Born           2   8.0832263137453384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4893461137308925     
 Born           1   2.9497118582499104E-002
 Born           2   8.9708912700156096E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   536.43962435990136     
 Born           1   2.0951773535293778E-002
 Born           2   4.4004683034493597E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.353269656244821     
 Born           1   2.9497118582494236E-002
 Born           2   8.9708912706507529E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4849955557320507     
 Born           1   2.7892128674628754E-002
 Born           2   8.0832263140373791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1653481718646583     
 Born           1   2.7892128674618277E-002
 Born           2   8.0832263138423175E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9743415672328748     
 Born           1   2.7892128674626010E-002
 Born           2   8.0832263142651333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4893461137308646     
 Born           1   2.9497118582495166E-002
 Born           2   8.9708912703105424E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3681917179636249     
 Born           1   2.7892128674616379E-002
 Born           2   8.0832263144443872E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9743415672316083     
 Born           1   2.7892128674618242E-002
 Born           2   8.0832263141228819E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3680049811202775     
 Born           1   2.9497118582495142E-002
 Born           2   8.9708912699655385E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4849955557320609     
 Born           1   2.7892128674620712E-002
 Born           2   8.0832263145413691E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9743415672329352     
 Born           1   2.7892128674620955E-002
 Born           2   8.0832263140172942E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1653481718644154     
 Born           1   2.7892128674628099E-002
 Born           2   8.0832263137453384E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4893461137308925     
 Born           1   2.9497118582499104E-002
 Born           2   8.9708912700156096E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.51820551222502     
 Born           1   1.6583383717601166E-002
 Born           2   3.6263063435714602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8843425947306915     
 Born           1   2.3852853270997135E-002
 Born           2   7.5890542196819811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9815295700071869     
 Born           1   2.2495145180060835E-002
 Born           2   6.8224335951250464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7296673797122750     
 Born           1   2.2495145180053661E-002
 Born           2   6.8224335952848727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9666803966222868     
 Born           1   2.2495145180054032E-002
 Born           2   6.8224335956334451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9851509515212789     
 Born           1   2.3852853271003581E-002
 Born           2   7.5890542194265227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4849759700968610     
 Born           1   2.2495145180056672E-002
 Born           2   6.8224335949803488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9666803966212485     
 Born           1   2.2495145180057567E-002
 Born           2   6.8224335949079444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4848308958699947     
 Born           1   2.3852853270998019E-002
 Born           2   7.5890542193694232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9815295700071935     
 Born           1   2.2495145180061238E-002
 Born           2   6.8224335955022485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9666803966223427     
 Born           1   2.2495145180054472E-002
 Born           2   6.8224335950636426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7296673797120647     
 Born           1   2.2495145180057054E-002
 Born           2   6.8224335951455378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9851509515213062     
 Born           1   2.3852853271001544E-002
 Born           2   7.5890542197420825E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.90770845731168     
 Born           1   1.6583383717601166E-002
 Born           2   3.6263063435714602E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8843425947306915     
 Born           1   2.3852853270997135E-002
 Born           2   7.5890542196819811E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9815295700071869     
 Born           1   2.2495145180060835E-002
 Born           2   6.8224335951250464E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7296673797122750     
 Born           1   2.2495145180053661E-002
 Born           2   6.8224335952848727E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9666803966222868     
 Born           1   2.2495145180054032E-002
 Born           2   6.8224335956334451E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9851509515212789     
 Born           1   2.3852853271003581E-002
 Born           2   7.5890542194265227E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4849759700968610     
 Born           1   2.2495145180056672E-002
 Born           2   6.8224335949803488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9666803966212485     
 Born           1   2.2495145180057567E-002
 Born           2   6.8224335949079444E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4848308958699947     
 Born           1   2.3852853270998019E-002
 Born           2   7.5890542193694232E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9815295700071935     
 Born           1   2.2495145180061238E-002
 Born           2   6.8224335955022485E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9666803966223427     
 Born           1   2.2495145180054472E-002
 Born           2   6.8224335950636426E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7296673797120647     
 Born           1   2.2495145180057054E-002
 Born           2   6.8224335951455378E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9851509515213062     
 Born           1   2.3852853271001544E-002
 Born           2   7.5890542197420825E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.385613656850992     
 Born           1   1.2700971727895196E-002
 Born           2   2.9001336382982452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7283682075760334     
 Born           1   1.8625498741294481E-002
 Born           2   6.2243495727442487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5246246455462416     
 Born           1   1.7515038014057384E-002
 Born           2   5.5817901829885832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3332316241074962     
 Born           1   1.7515038014050230E-002
 Born           2   5.5817901827121340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0521555565283958     
 Born           1   1.7515038014056288E-002
 Born           2   5.5817901830702920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5275310622062142     
 Born           1   1.8625498741297656E-002
 Born           2   6.2243495729290063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6828068287141829     
 Born           1   1.7515038014051680E-002
 Born           2   5.5817901828677027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0521555565275795     
 Born           1   1.7515038014050823E-002
 Born           2   5.5817901828978124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6826982460790036     
 Born           1   1.8625498741293930E-002
 Born           2   6.2243495729825659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5246246455462440     
 Born           1   1.7515038014055351E-002
 Born           2   5.5817901826779558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0521555565284380     
 Born           1   1.7515038014052169E-002
 Born           2   5.5817901826057290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3332316241073272     
 Born           1   1.7515038014055878E-002
 Born           2   5.5817901824407344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5275310622062348     
 Born           1   1.8625498741293482E-002
 Born           2   6.2243495728910971E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   345.92523109144719     
 Born           1   1.2700971727895196E-002
 Born           2   2.9001336382982452E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7283682075760334     
 Born           1   1.8625498741294481E-002
 Born           2   6.2243495727442487E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5246246455462416     
 Born           1   1.7515038014057384E-002
 Born           2   5.5817901829885832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3332316241074962     
 Born           1   1.7515038014050230E-002
 Born           2   5.5817901827121340E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0521555565283958     
 Born           1   1.7515038014056288E-002
 Born           2   5.5817901830702920E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5275310622062142     
 Born           1   1.8625498741297656E-002
 Born           2   6.2243495729290063E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6828068287141829     
 Born           1   1.7515038014051680E-002
 Born           2   5.5817901828677027E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0521555565275795     
 Born           1   1.7515038014050823E-002
 Born           2   5.5817901828978124E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6826982460790036     
 Born           1   1.8625498741293930E-002
 Born           2   6.2243495729825659E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5246246455462440     
 Born           1   1.7515038014055351E-002
 Born           2   5.5817901826779558E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0521555565284380     
 Born           1   1.7515038014052169E-002
 Born           2   5.5817901826057290E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3332316241073272     
 Born           1   1.7515038014055878E-002
 Born           2   5.5817901824407344E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5275310622062348     
 Born           1   1.8625498741293482E-002
 Born           2   6.2243495728910971E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.275260819821590     
 Born           1   1.2127587300520926E-002
 Born           2   2.8404891021990014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8877240149104271     
 Born           1   1.8027653100633971E-002
 Born           2   6.1622666610912588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4617796244123185     
 Born           1   1.6922849561435655E-002
 Born           2   5.5211435341725326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2798999325708538     
 Born           1   1.6922849561428359E-002
 Born           2   5.5211435345119102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9264336890379350     
 Born           1   1.6922849561437733E-002
 Born           2   5.5211435343911776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4646542152459063     
 Born           1   1.8027653100629294E-002
 Born           2   6.1622666616872909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5730882109028945     
 Born           1   1.6922849561427845E-002
 Born           2   5.5211435346430635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9264336890371219     
 Born           1   1.6922849561425198E-002
 Born           2   5.5211435348083650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5729863960240773     
 Born           1   1.8027653100635543E-002
 Born           2   6.1622666609595838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4617796244123229     
 Born           1   1.6922849561431537E-002
 Born           2   5.5211435347156305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9264336890379647     
 Born           1   1.6922849561430066E-002
 Born           2   5.5211435347240764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2798999325706801     
 Born           1   1.6922849561434871E-002
 Born           2   5.5211435345419332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4646542152459170     
 Born           1   1.8027653100631279E-002
 Born           2   6.1622666617193046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.63073740465472     
 Born           1   1.2127587300520926E-002
 Born           2   2.8404891021990014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8877240149104271     
 Born           1   1.8027653100633971E-002
 Born           2   6.1622666610912588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4617796244123185     
 Born           1   1.6922849561435655E-002
 Born           2   5.5211435341725326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2798999325708538     
 Born           1   1.6922849561428359E-002
 Born           2   5.5211435345119102E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9264336890379350     
 Born           1   1.6922849561437733E-002
 Born           2   5.5211435343911776E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4646542152459063     
 Born           1   1.8027653100629294E-002
 Born           2   6.1622666616872909E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5730882109028945     
 Born           1   1.6922849561427845E-002
 Born           2   5.5211435346430635E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9264336890371219     
 Born           1   1.6922849561425198E-002
 Born           2   5.5211435348083650E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5729863960240773     
 Born           1   1.8027653100635543E-002
 Born           2   6.1622666609595838E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4617796244123229     
 Born           1   1.6922849561431537E-002
 Born           2   5.5211435347156305E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9264336890379647     
 Born           1   1.6922849561430066E-002
 Born           2   5.5211435347240764E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2798999325706801     
 Born           1   1.6922849561434871E-002
 Born           2   5.5211435345419332E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4646542152459170     
 Born           1   1.8027653100631279E-002
 Born           2   6.1622666617193046E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   40.975306189886844     
 Born           1   1.2569121517847948E-002
 Born           2   3.0322148478822338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1934291892848865     
 Born           1   1.9043724990332463E-002
 Born           2   6.6428458933522392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5258732747301598     
 Born           1   1.7838814034197664E-002
 Born           2   5.9483492636892847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3383288631018015     
 Born           1   1.7838814034195613E-002
 Born           2   5.9483492633848197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548771368793908     
 Born           1   1.7838814034197664E-002
 Born           2   5.9483492634097726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290039929466932     
 Born           1   1.9043724990326090E-002
 Born           2   6.6428458934147936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6870873465327989     
 Born           1   1.7838814034193264E-002
 Born           2   5.9483492636962758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548771368785177     
 Born           1   1.7838814034194201E-002
 Born           2   5.9483492638951401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6869844897621080     
 Born           1   1.9043724990329389E-002
 Born           2   6.6428458938922843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5258732747301655     
 Born           1   1.7838814034195068E-002
 Born           2   5.9483492641816555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548771368794116     
 Born           1   1.7838814034196154E-002
 Born           2   5.9483492635747462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3383288631016155     
 Born           1   1.7838814034197990E-002
 Born           2   5.9483492636787591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5290039929467070     
 Born           1   1.9043724990327471E-002
 Born           2   6.6428458937489677E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.42605799190000     
 Born           1   1.2569121517847948E-002
 Born           2   3.0322148478822338E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1934291892848865     
 Born           1   1.9043724990332463E-002
 Born           2   6.6428458933522392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5258732747301598     
 Born           1   1.7838814034197664E-002
 Born           2   5.9483492636892847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3383288631018015     
 Born           1   1.7838814034195613E-002
 Born           2   5.9483492633848197E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0548771368793908     
 Born           1   1.7838814034197664E-002
 Born           2   5.9483492634097726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5290039929466932     
 Born           1   1.9043724990326090E-002
 Born           2   6.6428458934147936E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6870873465327989     
 Born           1   1.7838814034193264E-002
 Born           2   5.9483492636962758E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0548771368785177     
 Born           1   1.7838814034194201E-002
 Born           2   5.9483492638951401E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6869844897621080     
 Born           1   1.9043724990329389E-002
 Born           2   6.6428458938922843E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5258732747301655     
 Born           1   1.7838814034195068E-002
 Born           2   5.9483492641816555E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0548771368794116     
 Born           1   1.7838814034196154E-002
 Born           2   5.9483492635747462E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3383288631016155     
 Born           1   1.7838814034197990E-002
 Born           2   5.9483492636787591E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5290039929467070     
 Born           1   1.9043724990327471E-002
 Born           2   6.6428458937489677E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.327865699442683     
 Born           1   1.3058792429840321E-002
 Born           2   3.2377656872814116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7263083424113592     
 Born           1   2.0159457897984786E-002
 Born           2   7.1593805264259696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5972571825441313     
 Born           1   1.8847039889428263E-002
 Born           2   6.4077840221488295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4032627289234469     
 Born           1   1.8847039889428287E-002
 Born           2   6.4077840220778143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1979225624264465     
 Born           1   1.8847039889430615E-002
 Born           2   6.4077840222181439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6006654847360318     
 Born           1   2.0159457897987537E-002
 Born           2   7.1593805254444658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8139821331817307     
 Born           1   1.8847039889423121E-002
 Born           2   6.4077840221320054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1979225624255037     
 Born           1   1.8847039889427278E-002
 Born           2   6.4077840224525078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8138779114854087     
 Born           1   2.0159457897987822E-002
 Born           2   7.1593805264823725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5972571825441340     
 Born           1   1.8847039889429477E-002
 Born           2   6.4077840218655058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1979225624264798     
 Born           1   1.8847039889424835E-002
 Born           2   6.4077840222973639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4032627289232382     
 Born           1   1.8847039889431327E-002
 Born           2   6.4077840224061893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6006654847360455     
 Born           1   2.0159457897991933E-002
 Born           2   7.1593805260085748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.28919344657101     
 Born           1   1.3058792429840321E-002
 Born           2   3.2377656872814116E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7263083424113592     
 Born           1   2.0159457897984786E-002
 Born           2   7.1593805264259696E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5972571825441313     
 Born           1   1.8847039889428263E-002
 Born           2   6.4077840221488295E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4032627289234469     
 Born           1   1.8847039889428287E-002
 Born           2   6.4077840220778143E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1979225624264465     
 Born           1   1.8847039889430615E-002
 Born           2   6.4077840222181439E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6006654847360318     
 Born           1   2.0159457897987537E-002
 Born           2   7.1593805254444658E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8139821331817307     
 Born           1   1.8847039889423121E-002
 Born           2   6.4077840221320054E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1979225624255037     
 Born           1   1.8847039889427278E-002
 Born           2   6.4077840224525078E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8138779114854087     
 Born           1   2.0159457897987822E-002
 Born           2   7.1593805264823725E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5972571825441340     
 Born           1   1.8847039889429477E-002
 Born           2   6.4077840218655058E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1979225624264798     
 Born           1   1.8847039889424835E-002
 Born           2   6.4077840222973639E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4032627289232382     
 Born           1   1.8847039889431327E-002
 Born           2   6.4077840224061893E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6006654847360455     
 Born           1   2.0159457897991933E-002
 Born           2   7.1593805260085748E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.416936580001114     
 Born           1   1.3572818910869264E-002
 Born           2   3.4469967573831167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.437833131818174     
 Born           1   2.1322450606523907E-002
 Born           2   7.6877972319719926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6726416778970825     
 Born           1   1.9900269218118192E-002
 Born           2   6.8780195922050287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4716966618221947     
 Born           1   1.9900269218106392E-002
 Born           2   6.8780195926247342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3489771137837390     
 Born           1   1.9900269218123431E-002
 Born           2   6.8780195919998787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6763355103829984     
 Born           1   2.1322450606521298E-002
 Born           2   7.6877972318201528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9479185049491008     
 Born           1   1.9900269218109851E-002
 Born           2   6.8780195930200763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3489771137827304     
 Born           1   1.9900269218112280E-002
 Born           2   6.8780195922596196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9478126390639821     
 Born           1   2.1322450606522800E-002
 Born           2   7.6877972321402635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6726416778970847     
 Born           1   1.9900269218113199E-002
 Born           2   6.8780195925541201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3489771137837692     
 Born           1   1.9900269218107367E-002
 Born           2   6.8780195923549373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4716966618219662     
 Born           1   1.9900269218118511E-002
 Born           2   6.8780195922973214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6763355103829978     
 Born           1   2.1322450606519296E-002
 Born           2   7.6877972321275011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.56977686731864     
 Born           1   1.3572818910869264E-002
 Born           2   3.4469967573831167E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.437833131818174     
 Born           1   2.1322450606523907E-002
 Born           2   7.6877972319719926E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6726416778970825     
 Born           1   1.9900269218118192E-002
 Born           2   6.8780195922050287E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4716966618221947     
 Born           1   1.9900269218106392E-002
 Born           2   6.8780195926247342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3489771137837390     
 Born           1   1.9900269218123431E-002
 Born           2   6.8780195919998787E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6763355103829984     
 Born           1   2.1322450606521298E-002
 Born           2   7.6877972318201528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9479185049491008     
 Born           1   1.9900269218109851E-002
 Born           2   6.8780195930200763E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3489771137827304     
 Born           1   1.9900269218112280E-002
 Born           2   6.8780195922596196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9478126390639821     
 Born           1   2.1322450606522800E-002
 Born           2   7.6877972321402635E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6726416778970847     
 Born           1   1.9900269218113199E-002
 Born           2   6.8780195925541201E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3489771137837692     
 Born           1   1.9900269218107367E-002
 Born           2   6.8780195923549373E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4716966618219662     
 Born           1   1.9900269218118511E-002
 Born           2   6.8780195922973214E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6763355103829978     
 Born           1   2.1322450606519296E-002
 Born           2   7.6877972321275011E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.897064389583647     
 Born           1   1.4065430397813159E-002
 Born           2   3.6421892926641958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.191282359442766     
 Born           1   2.2432542580166390E-002
 Born           2   8.1842910089177068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7454347057500188     
 Born           1   2.0907507244637479E-002
 Born           2   7.3200254731378125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5376571433407975     
 Born           1   2.0907507244628143E-002
 Born           2   7.3200254734392668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4948322607355533     
 Born           1   2.0907507244630599E-002
 Born           2   7.3200254739047162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7493975984095751     
 Born           1   2.2432542580173392E-002
 Born           2   8.1842910085998174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0771896756621757     
 Born           1   2.0907507244629239E-002
 Born           2   7.3200254735408999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4948322607344702     
 Born           1   2.0907507244630863E-002
 Born           2   7.3200254729201129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0770820450568146     
 Born           1   2.2432542580166200E-002
 Born           2   8.1842910081332933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7454347057500261     
 Born           1   2.0907507244632438E-002
 Born           2   7.3200254731373246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4948322607355720     
 Born           1   2.0907507244627501E-002
 Born           2   7.3200254737463644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5376571433405448     
 Born           1   2.0907507244637805E-002
 Born           2   7.3200254731730464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7493975984095684     
 Born           1   2.2432542580163788E-002
 Born           2   8.1842910088403463E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.28985008446057     
 Born           1   1.4065430397813159E-002
 Born           2   3.6421892926641958E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.191282359442766     
 Born           1   2.2432542580166390E-002
 Born           2   8.1842910089177068E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7454347057500188     
 Born           1   2.0907507244637479E-002
 Born           2   7.3200254731378125E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5376571433407975     
 Born           1   2.0907507244628143E-002
 Born           2   7.3200254734392668E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4948322607355533     
 Born           1   2.0907507244630599E-002
 Born           2   7.3200254739047162E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7493975984095751     
 Born           1   2.2432542580173392E-002
 Born           2   8.1842910085998174E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0771896756621757     
 Born           1   2.0907507244629239E-002
 Born           2   7.3200254735408999E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4948322607344702     
 Born           1   2.0907507244630863E-002
 Born           2   7.3200254729201129E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0770820450568146     
 Born           1   2.2432542580166200E-002
 Born           2   8.1842910081332933E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7454347057500261     
 Born           1   2.0907507244632438E-002
 Born           2   7.3200254731373246E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4948322607355720     
 Born           1   2.0907507244627501E-002
 Born           2   7.3200254737463644E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5376571433405448     
 Born           1   2.0907507244637805E-002
 Born           2   7.3200254731730464E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7493975984095684     
 Born           1   2.2432542580163788E-002
 Born           2   8.1842910088403463E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.049497676089956     
 Born           1   1.4468291272437369E-002
 Born           2   3.7982373567008534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.738896097244517     
 Born           1   2.3339244408217597E-002
 Born           2   8.5846598095029887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8054903890031269     
 Born           1   2.1731523783323187E-002
 Born           2   7.6765677856877713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5919878215061243     
 Born           1   2.1731523783330400E-002
 Born           2   7.6765677848215452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6151607581429546     
 Born           1   2.1731523783336554E-002
 Born           2   7.6765677850682012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8096703863570724     
 Born           1   2.3339244408210575E-002
 Born           2   8.5846598101135693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1837965281340166     
 Born           1   2.1731523783320262E-002
 Born           2   7.6765677853681702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6151607581418670     
 Born           1   2.1731523783326098E-002
 Born           2   7.6765677857446539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1836873125562812     
 Born           1   2.3339244408215241E-002
 Born           2   8.5846598096610965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8054903890031107     
 Born           1   2.1731523783334858E-002
 Born           2   7.6765677851357714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6151607581430203     
 Born           1   2.1731523783324561E-002
 Born           2   7.6765677845980830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5919878215058576     
 Born           1   2.1731523783337793E-002
 Born           2   7.6765677852784890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8096703863570944     
 Born           1   2.3339244408211779E-002
 Born           2   8.5846598095513387E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.35528326168378     
 Born           1   1.4468291272437369E-002
 Born           2   3.7982373567008534E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.738896097244517     
 Born           1   2.3339244408217597E-002
 Born           2   8.5846598095029887E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8054903890031269     
 Born           1   2.1731523783323187E-002
 Born           2   7.6765677856877713E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5919878215061243     
 Born           1   2.1731523783330400E-002
 Born           2   7.6765677848215452E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6151607581429546     
 Born           1   2.1731523783336554E-002
 Born           2   7.6765677850682012E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8096703863570724     
 Born           1   2.3339244408210575E-002
 Born           2   8.5846598101135693E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1837965281340166     
 Born           1   2.1731523783320262E-002
 Born           2   7.6765677853681702E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6151607581418670     
 Born           1   2.1731523783326098E-002
 Born           2   7.6765677857446539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1836873125562812     
 Born           1   2.3339244408215241E-002
 Born           2   8.5846598096610965E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8054903890031107     
 Born           1   2.1731523783334858E-002
 Born           2   7.6765677851357714E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6151607581430203     
 Born           1   2.1731523783324561E-002
 Born           2   7.6765677845980830E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5919878215058576     
 Born           1   2.1731523783337793E-002
 Born           2   7.6765677852784890E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8096703863570944     
 Born           1   2.3339244408211779E-002
 Born           2   8.5846598095513387E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.793296245619601     
 Born           1   1.4704093320284243E-002
 Born           2   3.8876643833131074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.760649251514149     
 Born           1   2.3870581433809837E-002
 Born           2   8.8166117151122620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410410812372642     
 Born           1   2.2215140394848128E-002
 Born           2   7.8831806206067635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6240959358407285     
 Born           1   2.2215140394842292E-002
 Born           2   7.8831806204528502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6863876746140165     
 Born           1   2.2215140394848145E-002
 Born           2   7.8831806209947100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8453465953907677     
 Born           1   2.3870581433809115E-002
 Born           2   8.8166117143558616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2468766027068972     
 Born           1   2.2215140394843288E-002
 Born           2   7.8831806203376130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6863876746128907     
 Born           1   2.2215140394843257E-002
 Born           2   7.8831806205197576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2467663708635701     
 Born           1   2.3870581433812228E-002
 Born           2   8.8166117145641206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8410410812372628     
 Born           1   2.2215140394843083E-002
 Born           2   7.8831806210794228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6863876746140649     
 Born           1   2.2215140394839947E-002
 Born           2   7.8831806204404876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6240959358404639     
 Born           1   2.2215140394844311E-002
 Born           2   7.8831806204853708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8453465953907640     
 Born           1   2.3870581433815072E-002
 Born           2   8.8166117148512539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.89624397790033     
 Born           1   1.4704093320284243E-002
 Born           2   3.8876643833131074E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.760649251514149     
 Born           1   2.3870581433809837E-002
 Born           2   8.8166117151122620E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8410410812372642     
 Born           1   2.2215140394848128E-002
 Born           2   7.8831806206067635E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6240959358407285     
 Born           1   2.2215140394842292E-002
 Born           2   7.8831806204528502E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6863876746140165     
 Born           1   2.2215140394848145E-002
 Born           2   7.8831806209947100E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8453465953907677     
 Born           1   2.3870581433809115E-002
 Born           2   8.8166117143558616E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2468766027068972     
 Born           1   2.2215140394843288E-002
 Born           2   7.8831806203376130E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6863876746128907     
 Born           1   2.2215140394843257E-002
 Born           2   7.8831806205197576E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2467663708635701     
 Born           1   2.3870581433812228E-002
 Born           2   8.8166117145641206E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8410410812372628     
 Born           1   2.2215140394843083E-002
 Born           2   7.8831806210794228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6863876746140649     
 Born           1   2.2215140394839947E-002
 Born           2   7.8831806204404876E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6240959358404639     
 Born           1   2.2215140394844311E-002
 Born           2   7.8831806204853708E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8453465953907640     
 Born           1   2.3870581433815072E-002
 Born           2   8.8166117148512539E-005
 end RHOVAL
10.11.2023 12:13:00:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71548482
          p =  0.74410663
          d =  9.55351663
          ns   9.55351663
          -------------------
          TOT 11.00873761
   ==========================
      2   s =  0.71090309
          p =  0.70138183
          d =  9.54305320
          ns   9.54305320
          -------------------
          TOT 10.95093798
   ==========================
      3   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
      4   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
      5   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
      6   s =  0.71090309
          p =  0.70138183
          d =  9.54305320
          ns   9.54305320
          -------------------
          TOT 10.95093798
   ==========================
      7   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
      8   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
      9   s =  0.71090309
          p =  0.70138183
          d =  9.54305320
          ns   9.54305320
          -------------------
          TOT 10.95093798
   ==========================
     10   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
     11   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
     12   s =  0.71092645
          p =  0.70138440
          d =  9.54305492
          ns   9.54305492
          -------------------
          TOT 10.95096404
   ==========================
     13   s =  0.71090309
          p =  0.70138183
          d =  9.54305320
          ns   9.54305320
          -------------------
          TOT 10.95093798

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

10.11.2023 12:13:00:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:00:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008738
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =     0.008738

  Atom    2 charge in wigner seitz cell =   28.950938
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049062

  Atom    3 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom    4 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom    5 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom    6 charge in wigner seitz cell =   28.950938
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049062

  Atom    7 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom    8 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom    9 charge in wigner seitz cell =   28.950938
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049062

  Atom   10 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom   11 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom   12 charge in wigner seitz cell =   28.950964
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049036

  Atom   13 charge in wigner seitz cell =   28.950938
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.049062

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:13:00:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:00:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:13:00:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:00:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:01:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.2416D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.3386D-02
      rms-error for atom  2 :v+ + v- =  1.1913D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.3401D-02
      rms-error for atom  3 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.3405D-02
      rms-error for atom  4 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.3405D-02
      rms-error for atom  5 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.3405D-02
      rms-error for atom  6 :v+ + v- =  1.1913D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.3401D-02
      rms-error for atom  7 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.3405D-02
      rms-error for atom  8 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.3405D-02
      rms-error for atom  9 :v+ + v- =  1.1913D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.3401D-02
      rms-error for atom 10 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.3405D-02
      rms-error for atom 11 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.3405D-02
      rms-error for atom 12 :v+ + v- =  1.1916D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.3405D-02
      rms-error for atom 13 :v+ + v- =  1.1913D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.3401D-02
      ITERATION  16 average rms-error : v+ + v- =  4.5019D-02
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.1108795780994285E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.2827251780948735E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.4156379657049420E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1379857127319668E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1551360331436882E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8555842527809179E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.5489260643323939E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.2338830709075074E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.4796789208535883E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.5599160736091256E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.9657711532141317E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.2609393553740642E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.7359608028404688E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.4848805200901860E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.5317543421997417E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5319416979977051E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1431235716519517E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9368158004370656E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.8006097172967866E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.6960273878427894E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.0351282518694744E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.6219505919354555E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.2223218112911659E-017
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5098540412685996E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   9.0449005683602879E-018
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3632426820940907E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5788736756504503E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.5374154129541872E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.6548628747467794E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6959461271615114E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   7.9051300632634834E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6959461271600684E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.4558772185506162E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   5.9338027954790839E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.0240489055035481E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4581568808363229E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.9001520758748049E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.6577919382244806E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.5839627583962281E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5729923117832638E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.7662429585516368E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   6.6750101697031162E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.6318525608021889E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1940707515117918E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.4925769600611738E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4815569481619713E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.5955430668510812E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.4504252788735669E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.7257199964515400E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.4310864983375355E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2409654003083955E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8806907415952607E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.3052646949380432E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.2785307525016320E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   9.6285830725193640E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.1822168442617576E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.1348554914365073E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5202891486012924E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3605905996722791E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.3862503263656346E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.2031320064189751E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.4925769596925234E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1940707515124695E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   6.6444288898854274E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4815569481620342E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8806907415952211E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.1251186502182433E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.4310864983373718E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.4629074341663032E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2409654003124645E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.3805438953121238E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.8759614916908524E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3605905996683362E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.3387631610552560E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.1348554921924347E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.9788448836402042E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5202891486014173E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   8.2327991958576972E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.9606566795255926E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.8643205434453463E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.3195051320011401E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1940707515121431E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.4925769600611625E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4815569481621198E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.8884753766562343E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.2550968409976849E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.3113033140961923E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.4310864983374845E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2409654003084449E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8806907415952043E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.0960993657039379E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.4317745098744890E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.6500677648103308E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.8411867311554420E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.1348554914365520E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5202891486013349E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3605905996722702E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.2332704031821764E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5098540412684164E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.5519592757578397E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3632426820941731E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.3825830067604485E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   8.2571406528971190E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.3925578137925319E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6959461271615158E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.7467434457759925E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6959461271598374E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.0565900720335481E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   5.9439492848970980E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.7540461135407270E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4581568808362926E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.6891174737842699E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.1535327057481297E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.5526179206812722E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.6583553757983455E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   3.1934890924394755E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.6454265426538351E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.4925769596925191E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1940707515131915E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   6.2496270319312108E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4815569481619540E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8806907415954054E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   8.9715969663100780E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.4310864983371978E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.5187295692712819E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2409654003124879E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.3974941008377363E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.1448188299775783E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3605905996683343E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   8.8825868364367951E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.1348554921924903E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.5719096494707021E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5202891486013994E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   7.5200172494856193E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.4698072127145094E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.7728769873725804E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.4925769596923695E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1940707515130799E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1447969588000909E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4815569481620136E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8806907415952959E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.0282025885630491E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.4310864983374309E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.3224233391599329E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2409654003124027E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.4150940218712499E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.8229790760162119E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3605905996683093E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.9087120969324190E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.1348554921924679E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.7737845352913665E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5202891486014190E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.1961490600096790E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0616523312469917E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5098540412682733E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.4565716025828268E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3632426820932656E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.1630973343335067E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.7649112602494386E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.8202442260437166E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6959461271611146E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.8579236667527668E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6959461271601405E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.5515281571501375E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   5.9549408035615008E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.5627508243724173E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4581568808362817E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.9222357575319819E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.5048883817832114E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.3897299386146711E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1167782655074419E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.2458666531937490E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   6.4498744623856753E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.5917452784036365E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1940707515122537E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.4925769600610015E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4815569481613338E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.4318850344844139E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.7183875549768043E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.2402775214513115E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.4310864983379627E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2409654003084899E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8806907415955073E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.2336211331074914E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.5666029666192517E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   7.8828092324194966E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.3581502414593446E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.1348554914365154E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5202891486011449E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3605905996722604E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.4199815321455447E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.9527601402203188E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.4925769596923294E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1940707515139565E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1414789281735066E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4815569481623594E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8806907415956239E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.5130581012561790E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.4310864983374596E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.0007830258707620E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2409654003124114E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.6165378870980939E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.6798121067290026E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3605905996683139E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.8811055116219441E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.1348554921924428E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.0887173292346633E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5202891486014886E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.2718467978973593E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1079149142205283E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.1466841394817684E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.5284140980375233E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1940707515127362E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.4925769600609196E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4815569481613262E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   9.4591891109669239E-018
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.0781738254818911E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.0861105181826981E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.4310864983376249E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2409654003083299E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8806907415953339E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.6311959367662954E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.1917229513452770E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   8.1060651169693850E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.8531402928877889E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.1348554914365066E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5202891486011506E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3605905996722553E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.0978645499842921E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5098540412683280E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.5269529366744837E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3632426820929729E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.7199195443106794E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   6.7865587130116902E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.0232900175640345E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6959461271609737E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.6761144459188838E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6959461271599290E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0404482876858519E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   5.9518650500697970E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.5148055730252552E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4581568808362872E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.2968722059451219E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.8320149731001649E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.8744571511476759E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.1270605548284632E-018
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.73639397 p =  -429.41918877

       valence  contribution :  s =    -0.29098774 p =    -0.20547121
                                d =    -1.87231336
                                ns      0.00148417
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.52287089
                                   band energy per atom :   -2.3672881433

     coulomb  contribution :   0   1424.30619033  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00003814
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.30622847

     ex.-cor. contribution :   0   -130.14788805  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00218501
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.14570305

     eff. pot. contribution     :  -2703.10332363
     total double counting contribution                 :  -1408.94279821

   Total contribution of atom  1 = -3309.46566910
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70400811 p =  -429.35041508

       valence  contribution :  s =    -0.27665747 p =    -0.18908205
                                d =    -1.80138976
                                ns      0.00151916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32003330
                                   band energy per atom :   -2.2656101136

     coulomb  contribution :   0   1423.42033389  1     -0.00011326
                               2      0.00000390  3     -0.00000072
                               4      0.00003112
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42025492

     ex.-cor. contribution :   0   -130.10704856  1     -0.00006459
                               2     -0.00000502  3     -0.00000053
                               4      0.00216753
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10495117

     eff. pot. contribution     :  -2702.41211665
     total double counting contribution                 :  -1409.09681290

   Total contribution of atom  2 = -3309.41684620
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom  3 = -3309.41687307
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom  4 = -3309.41687307
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom  5 = -3309.41687307
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70400811 p =  -429.35041508

       valence  contribution :  s =    -0.27665747 p =    -0.18908205
                                d =    -1.80138976
                                ns      0.00151916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32003330
                                   band energy per atom :   -2.2656101136

     coulomb  contribution :   0   1423.42033389  1     -0.00011326
                               2      0.00000390  3     -0.00000072
                               4      0.00003112
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42025492

     ex.-cor. contribution :   0   -130.10704856  1     -0.00006459
                               2     -0.00000502  3     -0.00000053
                               4      0.00216753
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10495117

     eff. pot. contribution     :  -2702.41211665
     total double counting contribution                 :  -1409.09681290

   Total contribution of atom  6 = -3309.41684620
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom  7 = -3309.41687307
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom  8 = -3309.41687307
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70400811 p =  -429.35041508

       valence  contribution :  s =    -0.27665747 p =    -0.18908205
                                d =    -1.80138976
                                ns      0.00151916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32003330
                                   band energy per atom :   -2.2656101136

     coulomb  contribution :   0   1423.42033389  1     -0.00011326
                               2      0.00000390  3     -0.00000072
                               4      0.00003112
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42025492

     ex.-cor. contribution :   0   -130.10704856  1     -0.00006459
                               2     -0.00000502  3     -0.00000053
                               4      0.00216753
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10495117

     eff. pot. contribution     :  -2702.41211665
     total double counting contribution                 :  -1409.09681290

   Total contribution of atom  9 = -3309.41684620
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom 10 = -3309.41687307
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom 11 = -3309.41687307
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70401761 p =  -429.35043435

       valence  contribution :  s =    -0.27666618 p =    -0.18908448
                                d =    -1.80140822
                                ns      0.00151995
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32009088
                                   band energy per atom :   -2.2656389229

     coulomb  contribution :   0   1423.42091400  1     -0.00011349
                               2      0.00000368  3     -0.00000063
                               4      0.00003122
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42083478

     ex.-cor. contribution :   0   -130.10707076  1     -0.00006491
                               2     -0.00000492  3     -0.00000043
                               4      0.00216831
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10497272

     eff. pot. contribution     :  -2702.41264425
     total double counting contribution                 :  -1409.09678219

   Total contribution of atom 12 = -3309.41687307
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.70400811 p =  -429.35041508

       valence  contribution :  s =    -0.27665747 p =    -0.18908205
                                d =    -1.80138976
                                ns      0.00151916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.32003330
                                   band energy per atom :   -2.2656101136

     coulomb  contribution :   0   1423.42033389  1     -0.00011326
                               2      0.00000390  3     -0.00000072
                               4      0.00003112
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42025492

     ex.-cor. contribution :   0   -130.10704856  1     -0.00006459
                               2     -0.00000502  3     -0.00000053
                               4      0.00216753
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10495117

     eff. pot. contribution     :  -2702.41211665
     total double counting contribution                 :  -1409.09681290

   Total contribution of atom 13 = -3309.41684620
                                   sum of band energies :  -29.5548399810
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46803849
                                eV  :  -585355.09563803
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:13:01:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           17
10.11.2023 12:13:01:  >>>>>>>>>>>>>>>>>>>>>  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   1062.6446207511888     
 Born           1   2.3745997910910539E-002
 Born           2   3.7939174942984202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072319409864368     
 Born           1   2.9793680663126459E-002
 Born           2   6.5439448590956002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9610304640863805     
 Born           1   2.8621994958602969E-002
 Born           2   5.9974731048676929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9608656245123086     
 Born           1   2.8621994958594490E-002
 Born           2   5.9974731046901222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9187564957509800     
 Born           1   2.8621994958619071E-002
 Born           2   5.9974731046938261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9609979551016510     
 Born           1   2.9793680663133787E-002
 Born           2   6.5439448574969726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9218634975050950     
 Born           1   2.8621994958620774E-002
 Born           2   5.9974731046492790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9216986579309960     
 Born           1   2.8621994958593307E-002
 Born           2   5.9974731050971819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9218635796127250     
 Born           1   2.9793680663128437E-002
 Born           2   6.5439448588013125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9610304640864404     
 Born           1   2.8621994958615331E-002
 Born           2   5.9974731044902387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9187564957510084     
 Born           1   2.8621994958620476E-002
 Born           2   5.9974731048564876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9608656245124201     
 Born           1   2.8621994958623293E-002
 Born           2   5.9974731039646439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9609979551017012     
 Born           1   2.9793680663128975E-002
 Born           2   6.5439448575266309E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3834282326491     
 Born           1   2.3745997910910539E-002
 Born           2   3.7939174942984202E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5164051111987167     
 Born           1   2.9793680663126459E-002
 Born           2   6.5439448590956002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9610304640863805     
 Born           1   2.8621994958602969E-002
 Born           2   5.9974731048676929E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9608656245123086     
 Born           1   2.8621994958594490E-002
 Born           2   5.9974731046901222E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9187564957509800     
 Born           1   2.8621994958619071E-002
 Born           2   5.9974731046938261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9609979551016510     
 Born           1   2.9793680663133787E-002
 Born           2   6.5439448574969726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9218634975050950     
 Born           1   2.8621994958620774E-002
 Born           2   5.9974731046492790E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9216986579309960     
 Born           1   2.8621994958593307E-002
 Born           2   5.9974731050971819E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9218635796127250     
 Born           1   2.9793680663128437E-002
 Born           2   6.5439448588013125E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9610304640864404     
 Born           1   2.8621994958615331E-002
 Born           2   5.9974731044902387E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9187564957510084     
 Born           1   2.8621994958620476E-002
 Born           2   5.9974731048564876E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9608656245124201     
 Born           1   2.8621994958623293E-002
 Born           2   5.9974731039646439E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9609979551017012     
 Born           1   2.9793680663128975E-002
 Born           2   6.5439448575266309E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.212234744704759     
 Born           1   2.3559582779193889E-002
 Born           2   3.7563645834719498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0222889632234002     
 Born           1   2.9549886516919813E-002
 Born           2   6.4778242610612368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9539968119129059     
 Born           1   2.8390141806982256E-002
 Born           2   5.9370738813081808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9538322628623406     
 Born           1   2.8390141806972437E-002
 Born           2   5.9370738820709902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9046969347049441     
 Born           1   2.8390141806983113E-002
 Born           2   5.9370738808914528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9539644077837885     
 Born           1   2.9549886516920431E-002
 Born           2   6.4778242618755892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9077965889377113     
 Born           1   2.8390141806980407E-002
 Born           2   5.9370738804732509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9076320398841116     
 Born           1   2.8390141806974297E-002
 Born           2   5.9370738817191890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9077966706185023     
 Born           1   2.9549886516921281E-002
 Born           2   6.4778242608997788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9539968119129676     
 Born           1   2.8390141806989802E-002
 Born           2   5.9370738800735564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9046969347049698     
 Born           1   2.8390141806976559E-002
 Born           2   5.9370738805053711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9538322628624498     
 Born           1   2.8390141806988730E-002
 Born           2   5.9370738804057458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9539644077838410     
 Born           1   2.9549886516907310E-002
 Born           2   6.4778242620764322E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3231565688145     
 Born           1   2.3559582779193889E-002
 Born           2   3.7563645834719498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4274969460219706     
 Born           1   2.9549886516919813E-002
 Born           2   6.4778242610612368E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9539968119129059     
 Born           1   2.8390141806982256E-002
 Born           2   5.9370738813081808E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9538322628623406     
 Born           1   2.8390141806972437E-002
 Born           2   5.9370738820709902E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9046969347049441     
 Born           1   2.8390141806983113E-002
 Born           2   5.9370738808914528E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9539644077837885     
 Born           1   2.9549886516920431E-002
 Born           2   6.4778242618755892E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9077965889377113     
 Born           1   2.8390141806980407E-002
 Born           2   5.9370738804732509E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9076320398841116     
 Born           1   2.8390141806974297E-002
 Born           2   5.9370738817191890E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9077966706185023     
 Born           1   2.9549886516921281E-002
 Born           2   6.4778242608997788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9539968119129676     
 Born           1   2.8390141806989802E-002
 Born           2   5.9370738800735564E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9046969347049698     
 Born           1   2.8390141806976559E-002
 Born           2   5.9370738805053711E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9538322628624498     
 Born           1   2.8390141806988730E-002
 Born           2   5.9370738804057458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9539644077838410     
 Born           1   2.9549886516907310E-002
 Born           2   6.4778242620764322E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.719712759741753     
 Born           1   2.3179285649754165E-002
 Born           2   3.6816548388800971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8467658602689196     
 Born           1   2.9049127253423412E-002
 Born           2   6.3436013651203764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9399108410926518     
 Born           1   2.7914513314383545E-002
 Born           2   5.8148025558607402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9397468820612676     
 Born           1   2.7914513314380926E-002
 Born           2   5.8148025566326291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8765405307297183     
 Born           1   2.7914513314383257E-002
 Born           2   5.8148025557515420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9398786447072123     
 Born           1   2.9049127253426739E-002
 Born           2   6.3436013652434090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8796254456735308     
 Born           1   2.7914513314372495E-002
 Born           2   5.8148025572727353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8794614866325938     
 Born           1   2.7914513314382685E-002
 Born           2   5.8148025551652705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8796255266813064     
 Born           1   2.9049127253415082E-002
 Born           2   6.3436013664985939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9399108410927104     
 Born           1   2.7914513314386998E-002
 Born           2   5.8148025560951955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8765405307297467     
 Born           1   2.7914513314379583E-002
 Born           2   5.8148025570146179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9397468820613777     
 Born           1   2.7914513314382911E-002
 Born           2   5.8148025559450911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9398786447072642     
 Born           1   2.9049127253428345E-002
 Born           2   6.3436013661317039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.7064366359402     
 Born           1   2.3179285649754165E-002
 Born           2   3.6816548388800971E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2438935601971490     
 Born           1   2.9049127253423412E-002
 Born           2   6.3436013651203764E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9399108410926518     
 Born           1   2.7914513314383545E-002
 Born           2   5.8148025558607402E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9397468820612676     
 Born           1   2.7914513314380926E-002
 Born           2   5.8148025566326291E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8765405307297183     
 Born           1   2.7914513314383257E-002
 Born           2   5.8148025557515420E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9398786447072123     
 Born           1   2.9049127253426739E-002
 Born           2   6.3436013652434090E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8796254456735308     
 Born           1   2.7914513314372495E-002
 Born           2   5.8148025572727353E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8794614866325938     
 Born           1   2.7914513314382685E-002
 Born           2   5.8148025551652705E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8796255266813064     
 Born           1   2.9049127253415082E-002
 Born           2   6.3436013664985939E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9399108410927104     
 Born           1   2.7914513314386998E-002
 Born           2   5.8148025560951955E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8765405307297467     
 Born           1   2.7914513314379583E-002
 Born           2   5.8148025570146179E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9397468820613777     
 Born           1   2.7914513314382911E-002
 Born           2   5.8148025559450911E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9398786447072642     
 Born           1   2.9049127253428345E-002
 Born           2   6.3436013661317039E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.528896862590440     
 Born           1   2.3039446731873275E-002
 Born           2   3.6550769982017803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7870906645154117     
 Born           1   2.8866242833638724E-002
 Born           2   6.2962352472342083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9329305643816417     
 Born           1   2.7740547789686220E-002
 Born           2   5.7716038231119050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9327668111358927     
 Born           1   2.7740547789681949E-002
 Born           2   5.7716038238812467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8625875587856946     
 Born           1   2.7740547789686095E-002
 Born           2   5.7716038242758625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9328985397663150     
 Born           1   2.8866242833639019E-002
 Born           2   6.2962352462266931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8656652700168470     
 Born           1   2.7740547789676686E-002
 Born           2   5.7716038244086826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8655015167590401     
 Born           1   2.7740547789691403E-002
 Born           2   5.7716038233255504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8656653507915815     
 Born           1   2.8866242833643908E-002
 Born           2   6.2962352458794421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9329305643817025     
 Born           1   2.7740547789685745E-002
 Born           2   5.7716038248607922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8625875587857186     
 Born           1   2.7740547789691344E-002
 Born           2   5.7716038242598725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9327668111360046     
 Born           1   2.7740547789679999E-002
 Born           2   5.7716038245842902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9328985397663647     
 Born           1   2.8866242833637014E-002
 Born           2   6.2962352464433655E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8696892814608     
 Born           1   2.3039446731873275E-002
 Born           2   3.6550769982017803E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1811784167874926     
 Born           1   2.8866242833638724E-002
 Born           2   6.2962352472342083E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9329305643816417     
 Born           1   2.7740547789686220E-002
 Born           2   5.7716038231119050E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9327668111358927     
 Born           1   2.7740547789681949E-002
 Born           2   5.7716038238812467E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8625875587856946     
 Born           1   2.7740547789686095E-002
 Born           2   5.7716038242758625E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9328985397663150     
 Born           1   2.8866242833639019E-002
 Born           2   6.2962352462266931E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8656652700168470     
 Born           1   2.7740547789676686E-002
 Born           2   5.7716038244086826E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8655015167590401     
 Born           1   2.7740547789691403E-002
 Born           2   5.7716038233255504E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8656653507915815     
 Born           1   2.8866242833643908E-002
 Born           2   6.2962352458794421E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9329305643817025     
 Born           1   2.7740547789685745E-002
 Born           2   5.7716038248607922E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8625875587857186     
 Born           1   2.7740547789691344E-002
 Born           2   5.7716038242598725E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9327668111360046     
 Born           1   2.7740547789679999E-002
 Born           2   5.7716038245842902E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9328985397663647     
 Born           1   2.8866242833637014E-002
 Born           2   6.2962352464433655E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9329305643816093     
 Born           1   2.3043714669873819E-002
 Born           2   3.6593036901909500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8049757872997585     
 Born           1   2.8879561121854014E-002
 Born           2   6.3067652842017192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9243380467206492     
 Born           1   2.7751783193691915E-002
 Born           2   5.7808429801654356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9241742739162699     
 Born           1   2.7751783193688328E-002
 Born           2   5.7808429796272851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8454114427785475     
 Born           1   2.7751783193688186E-002
 Born           2   5.7808429805213528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9243064345117662     
 Born           1   2.8879561121858761E-002
 Born           2   6.3067652834369555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8484806275624237     
 Born           1   2.7751783193680837E-002
 Born           2   5.7808429790514118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8483168547460185     
 Born           1   2.7751783193682447E-002
 Born           2   5.7808429812329296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8484807083178447     
 Born           1   2.8879561121862497E-002
 Born           2   6.3067652827695261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9243380467207065     
 Born           1   2.7751783193686135E-002
 Born           2   5.7808429804123627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8454114427785706     
 Born           1   2.7751783193673524E-002
 Born           2   5.7808429802550341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9241742739163774     
 Born           1   2.7751783193686996E-002
 Born           2   5.7808429793026783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9243064345118164     
 Born           1   2.8879561121860638E-002
 Born           2   6.3067652838384735E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0953629592311     
 Born           1   2.3043714669873819E-002
 Born           2   3.6593036901909500E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1984572604039405     
 Born           1   2.8879561121854014E-002
 Born           2   6.3067652842017192E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9243380467206492     
 Born           1   2.7751783193691915E-002
 Born           2   5.7808429801654356E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9241742739162699     
 Born           1   2.7751783193688328E-002
 Born           2   5.7808429796272851E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8454114427785475     
 Born           1   2.7751783193688186E-002
 Born           2   5.7808429805213528E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9243064345117662     
 Born           1   2.8879561121858761E-002
 Born           2   6.3067652834369555E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8484806275624237     
 Born           1   2.7751783193680837E-002
 Born           2   5.7808429790514118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8483168547460185     
 Born           1   2.7751783193682447E-002
 Born           2   5.7808429812329296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8484807083178447     
 Born           1   2.8879561121862497E-002
 Born           2   6.3067652827695261E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9243380467207065     
 Born           1   2.7751783193686135E-002
 Born           2   5.7808429804123627E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8454114427785706     
 Born           1   2.7751783193673524E-002
 Born           2   5.7808429802550341E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9241742739163774     
 Born           1   2.7751783193686996E-002
 Born           2   5.7808429793026783E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9243064345118164     
 Born           1   2.8879561121860638E-002
 Born           2   6.3067652838384735E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5110262454131118     
 Born           1   2.3052587159133817E-002
 Born           2   3.6671197546972583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8376539850277664     
 Born           1   2.8905063373610186E-002
 Born           2   6.3260982582192111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9090614348962300     
 Born           1   2.7773467615109165E-002
 Born           2   5.7978178555436034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9088976297045064     
 Born           1   2.7773467615106930E-002
 Born           2   5.7978178553569018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8148740791206546     
 Born           1   2.7773467615102531E-002
 Born           2   5.7978178560064547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9090305542528490     
 Born           1   2.8905063373590622E-002
 Born           2   6.3260982593447106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8179281031274188     
 Born           1   2.7773467615100730E-002
 Born           2   5.7978178565913080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8177642979237154     
 Born           1   2.7773467615103995E-002
 Born           2   5.7978178561247676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8179281838479318     
 Born           1   2.8905063373614762E-002
 Born           2   6.3260982574369417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9090614348962887     
 Born           1   2.7773467615103832E-002
 Born           2   5.7978178558203697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8148740791206812     
 Born           1   2.7773467615100057E-002
 Born           2   5.7978178570223712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9088976297046134     
 Born           1   2.7773467615110774E-002
 Born           2   5.7978178570779379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9090305542528987     
 Born           1   2.8905063373589814E-002
 Born           2   6.3260982585681752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1781190192837     
 Born           1   2.3052587159133817E-002
 Born           2   3.6671197546972583E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2300461240690401     
 Born           1   2.8905063373610186E-002
 Born           2   6.3260982582192111E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9090614348962300     
 Born           1   2.7773467615109165E-002
 Born           2   5.7978178555436034E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9088976297045064     
 Born           1   2.7773467615106930E-002
 Born           2   5.7978178553569018E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8148740791206546     
 Born           1   2.7773467615102531E-002
 Born           2   5.7978178560064547E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9090305542528490     
 Born           1   2.8905063373590622E-002
 Born           2   6.3260982593447106E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8179281031274188     
 Born           1   2.7773467615100730E-002
 Born           2   5.7978178565913080E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8177642979237154     
 Born           1   2.7773467615103995E-002
 Born           2   5.7978178561247676E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8179281838479318     
 Born           1   2.8905063373614762E-002
 Born           2   6.3260982574369417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9090614348962887     
 Born           1   2.7773467615103832E-002
 Born           2   5.7978178558203697E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8148740791206812     
 Born           1   2.7773467615100057E-002
 Born           2   5.7978178570223712E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9088976297046134     
 Born           1   2.7773467615110774E-002
 Born           2   5.7978178570779379E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9090305542528987     
 Born           1   2.8905063373589814E-002
 Born           2   6.3260982585681752E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.1957580528735914     
 Born           1   2.3068110165597330E-002
 Born           2   3.6788917886176084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8860022818529734     
 Born           1   2.8945398567197453E-002
 Born           2   6.3549092693236737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8874031638412418     
 Born           1   2.7808127319286953E-002
 Born           2   5.8231411843201847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8872393179065421     
 Born           1   2.7808127319279501E-002
 Born           2   5.8231411843842685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7715800274604314     
 Born           1   2.7808127319270990E-002
 Born           2   5.8231411847274890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873733167825235     
 Born           1   2.8945398567210012E-002
 Born           2   6.3549092694538769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7746125539108979     
 Born           1   2.7808127319274505E-002
 Born           2   5.8231411833442259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7744487079643019     
 Born           1   2.7808127319277422E-002
 Born           2   5.8231411848369263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7746126345807571     
 Born           1   2.8945398567196908E-002
 Born           2   6.3549092692072182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8874031638413000     
 Born           1   2.7808127319281731E-002
 Born           2   5.8231411853394290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7715800274604590     
 Born           1   2.7808127319258153E-002
 Born           2   5.8231411853098729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8872393179066425     
 Born           1   2.7808127319276368E-002
 Born           2   5.8231411828698631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873733167825737     
 Born           1   2.8945398567210394E-002
 Born           2   6.3549092685925908E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2414411047648     
 Born           1   2.3068110165597330E-002
 Born           2   3.6788917886176084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2768229154786850     
 Born           1   2.8945398567197453E-002
 Born           2   6.3549092693236737E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8874031638412418     
 Born           1   2.7808127319286953E-002
 Born           2   5.8231411843201847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8872393179065421     
 Born           1   2.7808127319279501E-002
 Born           2   5.8231411843842685E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7715800274604314     
 Born           1   2.7808127319270990E-002
 Born           2   5.8231411847274890E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8873733167825235     
 Born           1   2.8945398567210012E-002
 Born           2   6.3549092694538769E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7746125539108979     
 Born           1   2.7808127319274505E-002
 Born           2   5.8231411833442259E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7744487079643019     
 Born           1   2.7808127319277422E-002
 Born           2   5.8231411848369263E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7746126345807571     
 Born           1   2.8945398567196908E-002
 Born           2   6.3549092692072182E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8874031638413000     
 Born           1   2.7808127319281731E-002
 Born           2   5.8231411853394290E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7715800274604590     
 Born           1   2.7808127319258153E-002
 Born           2   5.8231411853098729E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8872393179066425     
 Born           1   2.7808127319276368E-002
 Born           2   5.8231411828698631E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8873733167825737     
 Born           1   2.8945398567210394E-002
 Born           2   6.3549092685925908E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8673101188045624     
 Born           1   2.3093231655149631E-002
 Born           2   3.6951509126984304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9512997104900016     
 Born           1   2.9004389607401190E-002
 Born           2   6.3941786737029558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8597912813240658     
 Born           1   2.7859406936146431E-002
 Born           2   5.8577024676002823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8596273921031359     
 Born           1   2.7859406936149723E-002
 Born           2   5.8577024668742802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7163849436827068     
 Born           1   2.7859406936148530E-002
 Born           2   5.8577024668331219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8597627459532751     
 Born           1   2.9004389607394619E-002
 Born           2   6.3941786737452491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7193900573461987     
 Born           1   2.7859406936129184E-002
 Born           2   5.8577024672149291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7192261681134635     
 Born           1   2.7859406936145106E-002
 Born           2   5.8577024666280308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7193901379495360     
 Born           1   2.9004389607400902E-002
 Born           2   6.3941786733561994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8597912813241226     
 Born           1   2.7859406936151940E-002
 Born           2   5.8577024675192701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7163849436827352     
 Born           1   2.7859406936145931E-002
 Born           2   5.8577024674846373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8596273921032389     
 Born           1   2.7859406936136769E-002
 Born           2   5.8577024671292067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8597627459533248     
 Born           1   2.9004389607386147E-002
 Born           2   6.3941786735235989E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4603853959263     
 Born           1   2.3093231655149631E-002
 Born           2   3.6951509126984304E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3400652266703528     
 Born           1   2.9004389607401190E-002
 Born           2   6.3941786737029558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8597912813240658     
 Born           1   2.7859406936146431E-002
 Born           2   5.8577024676002823E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8596273921031359     
 Born           1   2.7859406936149723E-002
 Born           2   5.8577024668742802E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7163849436827068     
 Born           1   2.7859406936148530E-002
 Born           2   5.8577024668331219E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8597627459532751     
 Born           1   2.9004389607394619E-002
 Born           2   6.3941786737452491E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7193900573461987     
 Born           1   2.7859406936129184E-002
 Born           2   5.8577024672149291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7192261681134635     
 Born           1   2.7859406936145106E-002
 Born           2   5.8577024666280308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7193901379495360     
 Born           1   2.9004389607400902E-002
 Born           2   6.3941786733561994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8597912813241226     
 Born           1   2.7859406936151940E-002
 Born           2   5.8577024675192701E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7163849436827352     
 Born           1   2.7859406936145931E-002
 Born           2   5.8577024674846373E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8596273921032389     
 Born           1   2.7859406936136769E-002
 Born           2   5.8577024671292067E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8597627459533248     
 Born           1   2.9004389607386147E-002
 Born           2   6.3941786735235989E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.334555092823379     
 Born           1   2.3131794910535523E-002
 Born           2   3.7165978547762908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0352509316162086     
 Born           1   2.9087038561943473E-002
 Born           2   6.4452065419734556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8267619080692090     
 Born           1   2.7932071849584478E-002
 Born           2   5.9026804864499200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8265979795628544     
 Born           1   2.7932071849582303E-002
 Born           2   5.9026804866683786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6503605177246765     
 Born           1   2.7932071849578001E-002
 Born           2   5.9026804871951362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8267349330068341     
 Born           1   2.9087038561927292E-002
 Born           2   6.4452065427639515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6533328319435077     
 Born           1   2.7932071849573626E-002
 Born           2   5.9026804872033965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6531689034254500     
 Born           1   2.7932071849575447E-002
 Born           2   5.9026804867798847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6533329124645677     
 Born           1   2.9087038561956439E-002
 Born           2   6.4452065407842837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8267619080692645     
 Born           1   2.7932071849589638E-002
 Born           2   5.9026804866220798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6503605177247032     
 Born           1   2.7932071849579784E-002
 Born           2   5.9026804867610833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8265979795629526     
 Born           1   2.7932071849572526E-002
 Born           2   5.9026804864897807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8267349330068834     
 Born           1   2.9087038561934359E-002
 Born           2   6.4452065422429517E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0556434339112     
 Born           1   2.3131794910535523E-002
 Born           2   3.7165978547762908E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4214699676362734     
 Born           1   2.9087038561943473E-002
 Born           2   6.4452065419734556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8267619080692090     
 Born           1   2.7932071849584478E-002
 Born           2   5.9026804864499200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8265979795628544     
 Born           1   2.7932071849582303E-002
 Born           2   5.9026804866683786E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6503605177246765     
 Born           1   2.7932071849578001E-002
 Born           2   5.9026804871951362E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8267349330068341     
 Born           1   2.9087038561927292E-002
 Born           2   6.4452065427639515E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6533328319435077     
 Born           1   2.7932071849573626E-002
 Born           2   5.9026804872033965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6531689034254500     
 Born           1   2.7932071849575447E-002
 Born           2   5.9026804867798847E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6533329124645677     
 Born           1   2.9087038561956439E-002
 Born           2   6.4452065407842837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8267619080692645     
 Born           1   2.7932071849589638E-002
 Born           2   5.9026804866220798E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6503605177247032     
 Born           1   2.7932071849579784E-002
 Born           2   5.9026804867610833E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8265979795629526     
 Born           1   2.7932071849572526E-002
 Born           2   5.9026804864897807E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8267349330068834     
 Born           1   2.9087038561934359E-002
 Born           2   6.4452065422429517E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.530709007873686     
 Born           1   2.3188523429465910E-002
 Born           2   3.7441071622614702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1399986512264357     
 Born           1   2.9199522905588360E-002
 Born           2   6.5096262552174949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889389280610439     
 Born           1   2.8032001746141767E-002
 Born           2   5.9595549536391057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887749709460286     
 Born           1   2.8032001746138669E-002
 Born           2   5.9595549537134962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5747538746454079     
 Born           1   2.8032001746144876E-002
 Born           2   5.9595549532752766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889137281868930     
 Born           1   2.9199522905583787E-002
 Born           2   6.5096262550908479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5776886186064729     
 Born           1   2.8032001746145466E-002
 Born           2   5.9595549518932909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5775246614798588     
 Born           1   2.8032001746142232E-002
 Born           2   5.9595549542537230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5776886990298697     
 Born           1   2.9199522905583697E-002
 Born           2   6.5096262563391603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889389280610990     
 Born           1   2.8032001746144838E-002
 Born           2   5.9595549532045500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5747538746454302     
 Born           1   2.8032001746139096E-002
 Born           2   5.9595549521923463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887749709461254     
 Born           1   2.8032001746148685E-002
 Born           2   5.9595549523434299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889137281869427     
 Born           1   2.9199522905605155E-002
 Born           2   6.5096262552130280E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2870288121655     
 Born           1   2.3188523429465910E-002
 Born           2   3.7441071622614702E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5231599568064489     
 Born           1   2.9199522905588360E-002
 Born           2   6.5096262552174949E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7889389280610439     
 Born           1   2.8032001746141767E-002
 Born           2   5.9595549536391057E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7887749709460286     
 Born           1   2.8032001746138669E-002
 Born           2   5.9595549537134962E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5747538746454079     
 Born           1   2.8032001746144876E-002
 Born           2   5.9595549532752766E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7889137281868930     
 Born           1   2.9199522905583787E-002
 Born           2   6.5096262550908479E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5776886186064729     
 Born           1   2.8032001746145466E-002
 Born           2   5.9595549518932909E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5775246614798588     
 Born           1   2.8032001746142232E-002
 Born           2   5.9595549542537230E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5776886990298697     
 Born           1   2.9199522905583697E-002
 Born           2   6.5096262563391603E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7889389280610990     
 Born           1   2.8032001746144838E-002
 Born           2   5.9595549532045500E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5747538746454302     
 Born           1   2.8032001746139096E-002
 Born           2   5.9595549521923463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7887749709461254     
 Born           1   2.8032001746148685E-002
 Born           2   5.9595549523434299E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7889137281869427     
 Born           1   2.9199522905605155E-002
 Born           2   6.5096262552130280E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.426652376639918     
 Born           1   2.3268991194716766E-002
 Born           2   3.7787304121581470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681125115783773     
 Born           1   2.9349177434512378E-002
 Born           2   6.5894178798596171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7470075232358289     
 Born           1   2.8166169844472216E-002
 Born           2   6.0301177757802263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7468435545641099     
 Born           1   2.8166169844469076E-002
 Born           2   6.0301177758186606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4909346710577882     
 Born           1   2.8166169844471529E-002
 Born           2   6.0301177761560548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7469842768692336     
 Born           1   2.9349177434518085E-002
 Born           2   6.5894178794825614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4938277510217679     
 Born           1   2.8166169844475446E-002
 Born           2   6.0301177744379434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4936637823385404     
 Born           1   2.8166169844469981E-002
 Born           2   6.0301177761192414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4938278313326574     
 Born           1   2.9349177434527432E-002
 Born           2   6.5894178792273876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7470075232358795     
 Born           1   2.8166169844483526E-002
 Born           2   6.0301177749862468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4909346710578086     
 Born           1   2.8166169844477281E-002
 Born           2   6.0301177746581997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7468435545642018     
 Born           1   2.8166169844484844E-002
 Born           2   6.0301177739201569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7469842768692794     
 Born           1   2.9349177434506969E-002
 Born           2   6.5894178808466693E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4456855909802     
 Born           1   2.3268991194716766E-002
 Born           2   3.7787304121581470E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6476641058526749     
 Born           1   2.9349177434512378E-002
 Born           2   6.5894178798596171E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7470075232358289     
 Born           1   2.8166169844472216E-002
 Born           2   6.0301177757802263E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7468435545641099     
 Born           1   2.8166169844469076E-002
 Born           2   6.0301177758186606E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4909346710577882     
 Born           1   2.8166169844471529E-002
 Born           2   6.0301177761560548E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7469842768692336     
 Born           1   2.9349177434518085E-002
 Born           2   6.5894178794825614E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4938277510217679     
 Born           1   2.8166169844475446E-002
 Born           2   6.0301177744379434E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4936637823385404     
 Born           1   2.8166169844469981E-002
 Born           2   6.0301177761192414E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4938278313326574     
 Born           1   2.9349177434527432E-002
 Born           2   6.5894178792273876E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7470075232358795     
 Born           1   2.8166169844483526E-002
 Born           2   6.0301177749862468E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4909346710578086     
 Born           1   2.8166169844477281E-002
 Born           2   6.0301177746581997E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7468435545642018     
 Born           1   2.8166169844484844E-002
 Born           2   6.0301177739201569E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7469842768692794     
 Born           1   2.9349177434506969E-002
 Born           2   6.5894178808466693E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.020464799164095     
 Born           1   2.3379564636154357E-002
 Born           2   3.8216959439232619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4225215842758345     
 Born           1   2.9544445392290043E-002
 Born           2   6.6869172815352414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7475090615337807     
 Born           1   2.8342592084341804E-002
 Born           2   6.1164802814332413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7015151787524609     
 Born           1   2.8342592084342214E-002
 Born           2   6.1164802811008656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4987238385333175     
 Born           1   2.8342592084353229E-002
 Born           2   6.1164802811911539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7512147833803118     
 Born           1   2.9544445392286366E-002
 Born           2   6.6869172821681011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4031730819286272     
 Born           1   2.8342592084352945E-002
 Born           2   6.1164802801729173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4987238385320101     
 Born           1   2.8342592084334525E-002
 Born           2   6.1164802810609290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4031731621125880     
 Born           1   2.9544445392289044E-002
 Born           2   6.6869172810088897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7475090615337785     
 Born           1   2.8342592084350360E-002
 Born           2   6.1164802813663366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4987238385333432     
 Born           1   2.8342592084350950E-002
 Born           2   6.1164802804286792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7015151787525524     
 Born           1   2.8342592084355467E-002
 Born           2   6.1164802804890083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7512147833803238     
 Born           1   2.9544445392290404E-002
 Born           2   6.6869172805974933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8448294295461     
 Born           1   2.3379564636154357E-002
 Born           2   3.8216959439232619E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7978369812880626     
 Born           1   2.9544445392290043E-002
 Born           2   6.6869172815352414E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7475090615337807     
 Born           1   2.8342592084341804E-002
 Born           2   6.1164802814332413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7015151787524609     
 Born           1   2.8342592084342214E-002
 Born           2   6.1164802811008656E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4987238385333175     
 Born           1   2.8342592084353229E-002
 Born           2   6.1164802811911539E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7512147833803118     
 Born           1   2.9544445392286366E-002
 Born           2   6.6869172821681011E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4031730819286272     
 Born           1   2.8342592084352945E-002
 Born           2   6.1164802801729173E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4987238385320101     
 Born           1   2.8342592084334525E-002
 Born           2   6.1164802810609290E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4031731621125880     
 Born           1   2.9544445392289044E-002
 Born           2   6.6869172810088897E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7475090615337785     
 Born           1   2.8342592084350360E-002
 Born           2   6.1164802813663366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4987238385333432     
 Born           1   2.8342592084350950E-002
 Born           2   6.1164802804286792E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7015151787525524     
 Born           1   2.8342592084355467E-002
 Born           2   6.1164802804890083E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7512147833803238     
 Born           1   2.9544445392290404E-002
 Born           2   6.6869172805974933E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.339510685867843     
 Born           1   2.3527291354371448E-002
 Born           2   3.8744005397078374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6063272911672737     
 Born           1   2.9794768285303138E-002
 Born           2   6.8048130659222506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7616086940588662     
 Born           1   2.8570217215805663E-002
 Born           2   6.2210691979235931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6534798854370250     
 Born           1   2.8570217215785589E-002
 Born           2   6.2210691989206824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5269800112040439     
 Born           1   2.8570217215807998E-002
 Born           2   6.2210691974386254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7653713243187559     
 Born           1   2.9794768285314036E-002
 Born           2   6.8048130640827308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3071046510056235     
 Born           1   2.8570217215794079E-002
 Born           2   6.2210691976962983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5269800112027205     
 Born           1   2.8570217215793652E-002
 Born           2   6.2210691981157300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3071047310476880     
 Born           1   2.9794768285309119E-002
 Born           2   6.8048130656633228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7616086940588649     
 Born           1   2.8570217215809969E-002
 Born           2   6.2210691975650935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5269800112040661     
 Born           1   2.8570217215802281E-002
 Born           2   6.2210691978156960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6534798854371142     
 Born           1   2.8570217215793340E-002
 Born           2   6.2210691980066186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7653713243187656     
 Born           1   2.9794768285302163E-002
 Born           2   6.8048130641753163E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8085845560083     
 Born           1   2.3527291354371448E-002
 Born           2   3.8744005397078374E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9766526713248567     
 Born           1   2.9794768285303138E-002
 Born           2   6.8048130659222506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7616086940588662     
 Born           1   2.8570217215805663E-002
 Born           2   6.2210691979235931E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6534798854370250     
 Born           1   2.8570217215785589E-002
 Born           2   6.2210691989206824E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5269800112040439     
 Born           1   2.8570217215807998E-002
 Born           2   6.2210691974386254E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7653713243187559     
 Born           1   2.9794768285314036E-002
 Born           2   6.8048130640827308E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3071046510056235     
 Born           1   2.8570217215794079E-002
 Born           2   6.2210691976962983E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5269800112027205     
 Born           1   2.8570217215793652E-002
 Born           2   6.2210691981157300E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3071047310476880     
 Born           1   2.9794768285309119E-002
 Born           2   6.8048130656633228E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7616086940588649     
 Born           1   2.8570217215809969E-002
 Born           2   6.2210691975650935E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5269800112040661     
 Born           1   2.8570217215802281E-002
 Born           2   6.2210691978156960E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6534798854371142     
 Born           1   2.8570217215793340E-002
 Born           2   6.2210691980066186E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7653713243187656     
 Born           1   2.9794768285302163E-002
 Born           2   6.8048130641753163E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.446742313379339     
 Born           1   2.3719692143068627E-002
 Born           2   3.9383848566488478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8223809557506012     
 Born           1   3.0110360762491604E-002
 Born           2   6.9461170342607849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7805978192363114     
 Born           1   2.8858706813221245E-002
 Born           2   6.3465983703194439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033394244014469     
 Born           1   2.8858706813209335E-002
 Born           2   6.3465983699385339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5650269241391443     
 Born           1   2.8858706813215361E-002
 Born           2   6.3465983697790640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844291130659866     
 Born           1   3.0110360762498980E-002
 Born           2   6.9461170347463191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2068259128043817     
 Born           1   2.8858706813215746E-002
 Born           2   6.3465983702676475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5650269241378059     
 Born           1   2.8858706813211246E-002
 Born           2   6.3465983699547020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2068259926865386     
 Born           1   3.0110360762491628E-002
 Born           2   6.9461170356516509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7805978192363128     
 Born           1   2.8858706813220437E-002
 Born           2   6.3465983699195874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5650269241391745     
 Born           1   2.8858706813217609E-002
 Born           2   6.3465983693319431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6033394244015327     
 Born           1   2.8858706813215496E-002
 Born           2   6.3465983699080840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844291130659991     
 Born           1   3.0110360762493057E-002
 Born           2   6.9461170344505934E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.65799452074623     
 Born           1   2.3719692143068627E-002
 Born           2   3.9383848566488478E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1867547947467800     
 Born           1   3.0110360762491604E-002
 Born           2   6.9461170342607849E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7805978192363114     
 Born           1   2.8858706813221245E-002
 Born           2   6.3465983703194439E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6033394244014469     
 Born           1   2.8858706813209335E-002
 Born           2   6.3465983699385339E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5650269241391443     
 Born           1   2.8858706813215361E-002
 Born           2   6.3465983697790640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7844291130659866     
 Born           1   3.0110360762498980E-002
 Born           2   6.9461170347463191E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2068259128043817     
 Born           1   2.8858706813215746E-002
 Born           2   6.3465983702676475E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5650269241378059     
 Born           1   2.8858706813211246E-002
 Born           2   6.3465983699547020E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2068259926865386     
 Born           1   3.0110360762491628E-002
 Born           2   6.9461170356516509E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7805978192363128     
 Born           1   2.8858706813220437E-002
 Born           2   6.3465983699195874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5650269241391745     
 Born           1   2.8858706813217609E-002
 Born           2   6.3465983693319431E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6033394244015327     
 Born           1   2.8858706813215496E-002
 Born           2   6.3465983699080840E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7844291130659991     
 Born           1   3.0110360762493057E-002
 Born           2   6.9461170344505934E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.448030799152384     
 Born           1   2.3964383217645602E-002
 Born           2   4.0152784677086373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0724263620946495     
 Born           1   3.0501779772467052E-002
 Born           2   7.1140831491688124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8053662055401443     
 Born           1   2.9218019043524307E-002
 Born           2   6.4959936603097758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5515117823125024     
 Born           1   2.9218019043523735E-002
 Born           2   6.4959936601248597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6146457746082206     
 Born           1   2.9218019043528800E-002
 Born           2   6.4959936599286896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092795784680988     
 Born           1   3.0501779772462448E-002
 Born           2   7.1140831466229634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1031727920477072     
 Born           1   2.9218019043503660E-002
 Born           2   6.4959936617865378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6146457746068599     
 Born           1   2.9218019043517226E-002
 Born           2   6.4959936607039958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1031728717436931     
 Born           1   3.0501779772461757E-002
 Born           2   7.1140831492655937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8053662055401420     
 Born           1   2.9218019043515647E-002
 Born           2   6.4959936606474167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6146457746082499     
 Born           1   2.9218019043505988E-002
 Born           2   6.4959936610834679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5515117823125801     
 Born           1   2.9218019043511824E-002
 Born           2   6.4959936608873330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092795784681095     
 Born           1   3.0501779772461966E-002
 Born           2   7.1140831471954913E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.69255006511821     
 Born           1   2.3964383217645602E-002
 Born           2   4.0152784677086373E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4295610142770929     
 Born           1   3.0501779772467052E-002
 Born           2   7.1140831491688124E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8053662055401443     
 Born           1   2.9218019043524307E-002
 Born           2   6.4959936603097758E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5515117823125024     
 Born           1   2.9218019043523735E-002
 Born           2   6.4959936601248597E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6146457746082206     
 Born           1   2.9218019043528800E-002
 Born           2   6.4959936599286896E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8092795784680988     
 Born           1   3.0501779772462448E-002
 Born           2   7.1140831466229634E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1031727920477072     
 Born           1   2.9218019043503660E-002
 Born           2   6.4959936617865378E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6146457746068599     
 Born           1   2.9218019043517226E-002
 Born           2   6.4959936607039958E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1031728717436931     
 Born           1   3.0501779772461757E-002
 Born           2   7.1140831492655937E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8053662055401420     
 Born           1   2.9218019043515647E-002
 Born           2   6.4959936606474167E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6146457746082499     
 Born           1   2.9218019043505988E-002
 Born           2   6.4959936610834679E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5515117823125801     
 Born           1   2.9218019043511824E-002
 Born           2   6.4959936608873330E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8092795784681095     
 Born           1   3.0501779772461966E-002
 Born           2   7.1140831471954913E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.494278521624793     
 Born           1   2.4268410455308045E-002
 Born           2   4.1066910436348629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3555007685384535     
 Born           1   3.0979140099671305E-002
 Born           2   7.3120331915350962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8367429914570388     
 Born           1   2.9657656045817927E-002
 Born           2   6.6722331653888274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980974359356041     
 Born           1   2.9657656045804701E-002
 Born           2   6.6722331662078107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6774965029746687     
 Born           1   2.9657656045821480E-002
 Born           2   6.6722331657829593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8407535224667715     
 Born           1   3.0979140099689575E-002
 Born           2   7.3120331908788869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9963461841779004     
 Born           1   2.9657656045809243E-002
 Born           2   6.6722331664312946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6774965029732778     
 Born           1   2.9657656045809753E-002
 Born           2   6.6722331653754931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9963462636436278     
 Born           1   3.0979140099680218E-002
 Born           2   7.3120331905210839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8367429914570361     
 Born           1   2.9657656045816872E-002
 Born           2   6.6722331653577867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6774965029746971     
 Born           1   2.9657656045815217E-002
 Born           2   6.6722331658380517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980974359356769     
 Born           1   2.9657656045809538E-002
 Born           2   6.6722331662127655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8407535224667853     
 Born           1   3.0979140099675884E-002
 Born           2   7.3120331916361208E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.16464780040235     
 Born           1   2.4268410455308045E-002
 Born           2   4.1066910436348629E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7036167199831231     
 Born           1   3.0979140099671305E-002
 Born           2   7.3120331915350962E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8367429914570388     
 Born           1   2.9657656045817927E-002
 Born           2   6.6722331653888274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4980974359356041     
 Born           1   2.9657656045804701E-002
 Born           2   6.6722331662078107E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6774965029746687     
 Born           1   2.9657656045821480E-002
 Born           2   6.6722331657829593E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8407535224667715     
 Born           1   3.0979140099689575E-002
 Born           2   7.3120331908788869E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9963461841779004     
 Born           1   2.9657656045809243E-002
 Born           2   6.6722331664312946E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6774965029732778     
 Born           1   2.9657656045809753E-002
 Born           2   6.6722331653754931E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9963462636436278     
 Born           1   3.0979140099680218E-002
 Born           2   7.3120331905210839E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8367429914570361     
 Born           1   2.9657656045816872E-002
 Born           2   6.6722331653577867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6774965029746971     
 Born           1   2.9657656045815217E-002
 Born           2   6.6722331658380517E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4980974359356769     
 Born           1   2.9657656045809538E-002
 Born           2   6.6722331662127655E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8407535224667853     
 Born           1   3.0979140099675884E-002
 Born           2   7.3120331916361208E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.764569988616362     
 Born           1   2.4637114411636352E-002
 Born           2   4.2140127213550139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6652375728036590     
 Born           1   3.1550747219700088E-002
 Born           2   7.5430221307360879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8753738897784165     
 Born           1   3.0185358303184175E-002
 Born           2   6.8780423701431012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4852333259148942     
 Born           1   3.0185358303174387E-002
 Born           2   6.8780423698448277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7548720156595783     
 Born           1   3.0185358303180782E-002
 Born           2   6.8780423692939608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8794981387742546     
 Born           1   3.1550747219700463E-002
 Born           2   7.5430221315543516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0455114656091906     
 Born           1   3.0185358303187772E-002
 Born           2   6.8780423698505346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7548720156581625     
 Born           1   3.0185358303176250E-002
 Born           2   6.8780423699894602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0452598079712754     
 Born           1   3.1550747219699242E-002
 Born           2   7.5430221305759730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8753738897784169     
 Born           1   3.0185358303183852E-002
 Born           2   6.8780423700062234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7548720156596040     
 Born           1   3.0185358303183800E-002
 Born           2   6.8780423701623919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4852333259146842     
 Born           1   3.0185358303193171E-002
 Born           2   6.8780423694696504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8794981387742631     
 Born           1   3.1550747219698340E-002
 Born           2   7.5430221302389962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.24348609785511     
 Born           1   2.4637114411636352E-002
 Born           2   4.2140127213550139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0018531210850830     
 Born           1   3.1550747219700088E-002
 Born           2   7.5430221307360879E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8753738897784165     
 Born           1   3.0185358303184175E-002
 Born           2   6.8780423701431012E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4852333259148942     
 Born           1   3.0185358303174387E-002
 Born           2   6.8780423698448277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7548720156595783     
 Born           1   3.0185358303180782E-002
 Born           2   6.8780423692939608E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8794981387742546     
 Born           1   3.1550747219700463E-002
 Born           2   7.5430221315543516E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0455114656091906     
 Born           1   3.0185358303187772E-002
 Born           2   6.8780423698505346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7548720156581625     
 Born           1   3.0185358303176250E-002
 Born           2   6.8780423699894602E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0452598079712754     
 Born           1   3.1550747219699242E-002
 Born           2   7.5430221305759730E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8753738897784169     
 Born           1   3.0185358303183852E-002
 Born           2   6.8780423700062234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7548720156596040     
 Born           1   3.0185358303183800E-002
 Born           2   6.8780423701623919E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4852333259146842     
 Born           1   3.0185358303193171E-002
 Born           2   6.8780423694696504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8794981387742631     
 Born           1   3.1550747219698340E-002
 Born           2   7.5430221302389962E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.410759409432398     
 Born           1   2.5072271276850040E-002
 Born           2   4.3380694958194176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9859970090335830     
 Born           1   3.2220819938343151E-002
 Born           2   7.8092432247112828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215212558545756     
 Born           1   3.0804937102466769E-002
 Born           2   7.1153542206296274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5264513040095848     
 Born           1   3.0804937102455396E-002
 Born           2   7.1153542211845519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8472979987456783     
 Born           1   3.0804937102466678E-002
 Born           2   7.1153542205962990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9257767582258429     
 Born           1   3.2220819938333638E-002
 Born           2   7.8092432247287073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1273657431696718     
 Born           1   3.0804937102465787E-002
 Born           2   7.1153542220715282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8472979987442262     
 Born           1   3.0804937102459899E-002
 Born           2   7.1153542206995585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1271113357774727     
 Born           1   3.2220819938341527E-002
 Born           2   7.8092432252578170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215212558545751     
 Born           1   3.0804937102461710E-002
 Born           2   7.1153542211866458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8472979987457068     
 Born           1   3.0804937102458782E-002
 Born           2   7.1153542215409386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5264513040093686     
 Born           1   3.0804937102479168E-002
 Born           2   7.1153542207711890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9257767582258554     
 Born           1   3.2220819938343699E-002
 Born           2   7.8092432244367113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.96422296127116     
 Born           1   2.5072271276850040E-002
 Born           2   4.3380694958194176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3077141441879840     
 Born           1   3.2220819938343151E-002
 Born           2   7.8092432247112828E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9215212558545756     
 Born           1   3.0804937102466769E-002
 Born           2   7.1153542206296274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5264513040095848     
 Born           1   3.0804937102455396E-002
 Born           2   7.1153542211845519E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8472979987456783     
 Born           1   3.0804937102466678E-002
 Born           2   7.1153542205962990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9257767582258429     
 Born           1   3.2220819938333638E-002
 Born           2   7.8092432247287073E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1273657431696718     
 Born           1   3.0804937102465787E-002
 Born           2   7.1153542220715282E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8472979987442262     
 Born           1   3.0804937102459899E-002
 Born           2   7.1153542206995585E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1271113357774727     
 Born           1   3.2220819938341527E-002
 Born           2   7.8092432252578170E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9215212558545751     
 Born           1   3.0804937102461710E-002
 Born           2   7.1153542211866458E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8472979987457068     
 Born           1   3.0804937102458782E-002
 Born           2   7.1153542215409386E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5264513040093686     
 Born           1   3.0804937102479168E-002
 Born           2   7.1153542207711890E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9257767582258554     
 Born           1   3.2220819938343699E-002
 Born           2   7.8092432244367113E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.413989780326467     
 Born           1   2.5569207833974310E-002
 Born           2   4.4785647238374237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2889560737619918     
 Born           1   3.2985900325693387E-002
 Born           2   8.1110409894283731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747548034035387     
 Born           1   3.1512867262733404E-002
 Born           2   7.3844158824259903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5739302551717502     
 Born           1   3.1512867262720429E-002
 Born           2   7.3844158832671414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9539138225296488     
 Born           1   3.1512867262728089E-002
 Born           2   7.3844158838838912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9791590375241546     
 Born           1   3.2985900325702672E-002
 Born           2   8.1110409895754858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2217317927494689     
 Born           1   3.1512867262721955E-002
 Born           2   7.3844158836457570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9539138225281469     
 Born           1   3.1512867262728221E-002
 Born           2   7.3844158833502469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2214741764969048     
 Born           1   3.2985900325683749E-002
 Born           2   8.1110409902760607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9747548034035360     
 Born           1   3.1512867262733439E-002
 Born           2   7.3844158833640867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9539138225296711     
 Born           1   3.1512867262721837E-002
 Born           2   7.3844158838185084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5739302551715242     
 Born           1   3.1512867262728603E-002
 Born           2   7.3844158840442054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9791590375241626     
 Born           1   3.2985900325707758E-002
 Born           2   8.1110409887064002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.15828068558073     
 Born           1   2.5569207833974310E-002
 Born           2   4.4785647238374237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5913640694545830     
 Born           1   3.2985900325693387E-002
 Born           2   8.1110409894283731E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9747548034035387     
 Born           1   3.1512867262733404E-002
 Born           2   7.3844158824259903E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5739302551717502     
 Born           1   3.1512867262720429E-002
 Born           2   7.3844158832671414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9539138225296488     
 Born           1   3.1512867262728089E-002
 Born           2   7.3844158838838912E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9791590375241546     
 Born           1   3.2985900325702672E-002
 Born           2   8.1110409895754858E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2217317927494689     
 Born           1   3.1512867262721955E-002
 Born           2   7.3844158836457570E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9539138225281469     
 Born           1   3.1512867262728221E-002
 Born           2   7.3844158833502469E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2214741764969048     
 Born           1   3.2985900325683749E-002
 Born           2   8.1110409902760607E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9747548034035360     
 Born           1   3.1512867262733439E-002
 Born           2   7.3844158833640867E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9539138225296711     
 Born           1   3.1512867262721837E-002
 Born           2   7.3844158838185084E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5739302551715242     
 Born           1   3.1512867262728603E-002
 Born           2   7.3844158840442054E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9791590375241626     
 Born           1   3.2985900325707758E-002
 Born           2   8.1110409887064002E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   33.035564115421877     
 Born           1   2.6112674581222045E-002
 Born           2   4.6332448681528688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5318193352859204     
 Born           1   3.3829619783338719E-002
 Born           2   8.4454008511947320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0335092032472919     
 Born           1   3.2293333672701270E-002
 Born           2   7.6824253483874592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6263224017545608     
 Born           1   3.2293333672692145E-002
 Born           2   7.6824253480698909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0715869442642578     
 Born           1   3.2293333672705406E-002
 Born           2   7.6824253481340472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0380777632413012     
 Born           1   3.3829619783343784E-002
 Born           2   8.4454008514405870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258642648275076     
 Born           1   3.2293333672680322E-002
 Born           2   7.6824253504571063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0715869442627213     
 Born           1   3.2293333672702942E-002
 Born           2   7.6824253478119714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3256031269338671     
 Born           1   3.3829619783332113E-002
 Born           2   8.4454008516142274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0335092032472892     
 Born           1   3.2293333672712088E-002
 Born           2   7.6824253477047506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0715869442642889     
 Born           1   3.2293333672685984E-002
 Born           2   7.6824253499928400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6263224017543245     
 Born           1   3.2293333672694005E-002
 Born           2   7.6824253496686961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0380777632413145     
 Born           1   3.3829619783337844E-002
 Born           2   8.4454008523151736E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.36495466092856     
 Born           1   2.6112674581222045E-002
 Born           2   4.6332448681528688E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8097399225378368     
 Born           1   3.3829619783338719E-002
 Born           2   8.4454008511947320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0335092032472919     
 Born           1   3.2293333672701270E-002
 Born           2   7.6824253483874592E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6263224017545608     
 Born           1   3.2293333672692145E-002
 Born           2   7.6824253480698909E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0715869442642578     
 Born           1   3.2293333672705406E-002
 Born           2   7.6824253481340472E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0380777632413012     
 Born           1   3.3829619783343784E-002
 Born           2   8.4454008514405870E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3258642648275076     
 Born           1   3.2293333672680322E-002
 Born           2   7.6824253504571063E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0715869442627213     
 Born           1   3.2293333672702942E-002
 Born           2   7.6824253478119714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3256031269338671     
 Born           1   3.3829619783332113E-002
 Born           2   8.4454008516142274E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0335092032472892     
 Born           1   3.2293333672712088E-002
 Born           2   7.6824253477047506E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0715869442642889     
 Born           1   3.2293333672685984E-002
 Born           2   7.6824253499928400E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6263224017543245     
 Born           1   3.2293333672694005E-002
 Born           2   7.6824253496686961E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0380777632413145     
 Born           1   3.3829619783337844E-002
 Born           2   8.4454008523151736E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.562188597204162     
 Born           1   2.6671710920011405E-002
 Born           2   4.7968012270255476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3096405392928254     
 Born           1   3.4715981095942358E-002
 Born           2   8.8038936965124777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0945304054754228     
 Born           1   3.3111895948764881E-002
 Born           2   8.0016813202540883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6808110338554951     
 Born           1   3.3111895948760552E-002
 Born           2   8.0016813212579430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1938044890076238     
 Born           1   3.3111895948765679E-002
 Born           2   8.0016813204832819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0992741104920412     
 Born           1   3.4715981095941192E-002
 Born           2   8.8038936965909278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4340487532345305     
 Born           1   3.3111895948759275E-002
 Born           2   8.0016813199397388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1938044890060295     
 Born           1   3.3111895948763376E-002
 Born           2   8.0016813203842590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4337840648157609     
 Born           1   3.4715981095949477E-002
 Born           2   8.8038936957212771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0945304054754210     
 Born           1   3.3111895948768094E-002
 Born           2   8.0016813205611005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1938044890076505     
 Born           1   3.3111895948769669E-002
 Born           2   8.0016813199136692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6808110338552464     
 Born           1   3.3111895948770828E-002
 Born           2   8.0016813193415791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0992741104920492     
 Born           1   3.4715981095936405E-002
 Born           2   8.8038936965183310E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.74100514619886     
 Born           1   2.6671710920011405E-002
 Born           2   4.7968012270255476E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3096405392928254     
 Born           1   3.4715981095942358E-002
 Born           2   8.8038936965124777E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0945304054754228     
 Born           1   3.3111895948764881E-002
 Born           2   8.0016813202540883E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6808110338554951     
 Born           1   3.3111895948760552E-002
 Born           2   8.0016813212579430E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1938044890076238     
 Born           1   3.3111895948765679E-002
 Born           2   8.0016813204832819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0992741104920412     
 Born           1   3.4715981095941192E-002
 Born           2   8.8038936965909278E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4340487532345305     
 Born           1   3.3111895948759275E-002
 Born           2   8.0016813199397388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1938044890060295     
 Born           1   3.3111895948763376E-002
 Born           2   8.0016813203842590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4337840648157609     
 Born           1   3.4715981095949477E-002
 Born           2   8.8038936957212771E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0945304054754210     
 Born           1   3.3111895948768094E-002
 Born           2   8.0016813205611005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1938044890076505     
 Born           1   3.3111895948769669E-002
 Born           2   8.0016813199136692E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6808110338552464     
 Born           1   3.3111895948770828E-002
 Born           2   8.0016813193415791E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0992741104920492     
 Born           1   3.4715981095936405E-002
 Born           2   8.8038936965183310E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.734972384075419     
 Born           1   2.7194897240105688E-002
 Born           2   4.9597348449891492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2205596080526888     
 Born           1   3.5582661288272553E-002
 Born           2   9.1704054638842172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1523508767591801     
 Born           1   3.3909215103166711E-002
 Born           2   8.3275487887775947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7326494050691825     
 Born           1   3.3909215103158960E-002
 Born           2   8.3275487893312290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3096225814656872     
 Born           1   3.3909215103171415E-002
 Born           2   8.3275487888864784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1572717374359134     
 Born           1   3.5582661288280922E-002
 Born           2   9.1704054622845623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5366764501839256     
 Born           1   3.3909215103156490E-002
 Born           2   8.3275487903054646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3096225814640565     
 Born           1   3.3909215103168175E-002
 Born           2   8.3275487888572646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5364086413814313     
 Born           1   3.5582661288275030E-002
 Born           2   9.1704054635144256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1523508767591819     
 Born           1   3.3909215103155074E-002
 Born           2   8.3275487896424208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3096225814657174     
 Born           1   3.3909215103145221E-002
 Born           2   8.3275487899490833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7326494050689250     
 Born           1   3.3909215103159127E-002
 Born           2   8.3275487903028408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1572717374359276     
 Born           1   3.5582661288275974E-002
 Born           2   9.1704054628940601E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.01884756339928     
 Born           1   2.7194897240105688E-002
 Born           2   4.9597348449891492E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2205596080526888     
 Born           1   3.5582661288272553E-002
 Born           2   9.1704054638842172E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1523508767591801     
 Born           1   3.3909215103166711E-002
 Born           2   8.3275487887775947E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7326494050691825     
 Born           1   3.3909215103158960E-002
 Born           2   8.3275487893312290E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3096225814656872     
 Born           1   3.3909215103171415E-002
 Born           2   8.3275487888864784E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1572717374359134     
 Born           1   3.5582661288280922E-002
 Born           2   9.1704054622845623E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5366764501839256     
 Born           1   3.3909215103156490E-002
 Born           2   8.3275487903054646E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3096225814640565     
 Born           1   3.3909215103168175E-002
 Born           2   8.3275487888572646E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5364086413814313     
 Born           1   3.5582661288275030E-002
 Born           2   9.1704054635144256E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1523508767591819     
 Born           1   3.3909215103155074E-002
 Born           2   8.3275487896424208E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3096225814657174     
 Born           1   3.3909215103145221E-002
 Born           2   8.3275487899490833E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7326494050689250     
 Born           1   3.3909215103159127E-002
 Born           2   8.3275487903028408E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1572717374359276     
 Born           1   3.5582661288275974E-002
 Born           2   9.1704054628940601E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   54.040918175358854     
 Born           1   2.7609415960903123E-002
 Born           2   5.1078223915254361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.155273268201233     
 Born           1   3.6338313724845889E-002
 Born           2   9.5196948414249264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1991428610246100     
 Born           1   3.4598627434739841E-002
 Born           2   8.6371864027415211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7750254865194246     
 Born           1   3.4598627434737406E-002
 Born           2   8.6371864009065631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033722096160366     
 Born           1   3.4598627434742422E-002
 Born           2   8.6371864015536353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042293881845656     
 Born           1   3.6338313724848130E-002
 Born           2   9.5196948417564117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6199817362564879     
 Born           1   3.4598627434731230E-002
 Born           2   8.6371864024195144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033722096143579     
 Born           1   3.4598627434737815E-002
 Born           2   8.6371864023473486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6197118747962218     
 Born           1   3.6338313724844348E-002
 Born           2   9.5196948421072134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1991428610246104     
 Born           1   3.4598627434738564E-002
 Born           2   8.6371864018949855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4033722096160668     
 Born           1   3.4598627434734026E-002
 Born           2   8.6371864023223428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7750254865191573     
 Born           1   3.4598627434733922E-002
 Born           2   8.6371864013998006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2042293881845803     
 Born           1   3.6338313724857144E-002
 Born           2   9.5196948415311511E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.60442315926252     
 Born           1   2.7609415960903123E-002
 Born           2   5.1078223915254361E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.155273268201233     
 Born           1   3.6338313724845889E-002
 Born           2   9.5196948414249264E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1991428610246100     
 Born           1   3.4598627434739841E-002
 Born           2   8.6371864027415211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7750254865194246     
 Born           1   3.4598627434737406E-002
 Born           2   8.6371864009065631E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4033722096160366     
 Born           1   3.4598627434742422E-002
 Born           2   8.6371864015536353E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2042293881845656     
 Born           1   3.6338313724848130E-002
 Born           2   9.5196948417564117E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6199817362564879     
 Born           1   3.4598627434731230E-002
 Born           2   8.6371864024195144E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4033722096143579     
 Born           1   3.4598627434737815E-002
 Born           2   8.6371864023473486E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6197118747962218     
 Born           1   3.6338313724844348E-002
 Born           2   9.5196948421072134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1991428610246104     
 Born           1   3.4598627434738564E-002
 Born           2   8.6371864018949855E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4033722096160668     
 Born           1   3.4598627434734026E-002
 Born           2   8.6371864023223428E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7750254865191573     
 Born           1   3.4598627434733922E-002
 Born           2   8.6371864013998006E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2042293881845803     
 Born           1   3.6338313724857144E-002
 Born           2   9.5196948415311511E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.678222058788556     
 Born           1   2.7829258645131107E-002
 Born           2   5.2232741618866311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.030023342443494     
 Born           1   3.6870498816235935E-002
 Born           2   9.8187026504452306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2255075005144258     
 Born           1   3.5073838357560158E-002
 Born           2   8.9007717793595785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7997388929615767     
 Born           1   3.5073838357557445E-002
 Born           2   8.9007717791324571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4562383041225369     
 Born           1   3.5073838357560297E-002
 Born           2   8.9007717792702877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2307308510996808     
 Born           1   3.6870498816231147E-002
 Born           2   9.8187026520157463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6674241542184998     
 Born           1   3.5073838357549618E-002
 Born           2   8.9007717793642392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4562383041208316     
 Born           1   3.5073838357540715E-002
 Born           2   8.9007717812191289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6671540488564274     
 Born           1   3.6870498816232236E-002
 Born           2   9.8187026514753365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2255075005144240     
 Born           1   3.5073838357555023E-002
 Born           2   8.9007717798019763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4562383041225706     
 Born           1   3.5073838357548515E-002
 Born           2   8.9007717799557596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7997388929612943     
 Born           1   3.5073838357555079E-002
 Born           2   8.9007717796129633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2307308510996946     
 Born           1   3.6870498816225700E-002
 Born           2   9.8187026516709591E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   850.91682236621875     
 Born           1   2.7829258645131107E-002
 Born           2   5.2232741618866311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.030023342443494     
 Born           1   3.6870498816235935E-002
 Born           2   9.8187026504452306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2255075005144258     
 Born           1   3.5073838357560158E-002
 Born           2   8.9007717793595785E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7997388929615767     
 Born           1   3.5073838357557445E-002
 Born           2   8.9007717791324571E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4562383041225369     
 Born           1   3.5073838357560297E-002
 Born           2   8.9007717792702877E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2307308510996808     
 Born           1   3.6870498816231147E-002
 Born           2   9.8187026520157463E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6674241542184998     
 Born           1   3.5073838357549618E-002
 Born           2   8.9007717793642392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4562383041208316     
 Born           1   3.5073838357540715E-002
 Born           2   8.9007717812191289E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6671540488564274     
 Born           1   3.6870498816232236E-002
 Born           2   9.8187026514753365E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2255075005144240     
 Born           1   3.5073838357555023E-002
 Born           2   8.9007717798019763E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4562383041225706     
 Born           1   3.5073838357548515E-002
 Born           2   8.9007717799557596E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7997388929612943     
 Born           1   3.5073838357555079E-002
 Born           2   8.9007717796129633E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2307308510996946     
 Born           1   3.6870498816225700E-002
 Born           2   9.8187026516709591E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.642415289059187     
 Born           1   2.7776561754036231E-002
 Born           2   5.2885637027732369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.742045971731725     
 Born           1   3.7070127853875173E-002
 Born           2   1.0032618542887355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2226575362534580     
 Born           1   3.5232247482481369E-002
 Born           2   9.0870223338849641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7990923463579840     
 Born           1   3.5232247482471168E-002
 Born           2   9.0870223344424229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4506284806961869     
 Born           1   3.5232247482474222E-002
 Born           2   9.0870223345272943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2279710006439659     
 Born           1   3.7070127853860525E-002
 Born           2   1.0032618542772352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6635220163545430     
 Born           1   3.5232247482477087E-002
 Born           2   9.0870223340370966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4506284806944656     
 Born           1   3.5232247482472064E-002
 Born           2   9.0870223328887748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6632541338441884     
 Born           1   3.7070127853875277E-002
 Born           2   1.0032618542806128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2226575362534571     
 Born           1   3.5232247482483187E-002
 Born           2   9.0870223340493292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4506284806962206     
 Born           1   3.5232247482469933E-002
 Born           2   9.0870223337105173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7990923463576989     
 Born           1   3.5232247482475353E-002
 Born           2   9.0870223349359463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2279710006439783     
 Born           1   3.7070127853867520E-002
 Born           2   1.0032618542802995E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   820.98867205213458     
 Born           1   2.7776561754036231E-002
 Born           2   5.2885637027732369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.742045971731725     
 Born           1   3.7070127853875173E-002
 Born           2   1.0032618542887355E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2226575362534580     
 Born           1   3.5232247482481369E-002
 Born           2   9.0870223338849641E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7990923463579840     
 Born           1   3.5232247482471168E-002
 Born           2   9.0870223344424229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4506284806961869     
 Born           1   3.5232247482474222E-002
 Born           2   9.0870223345272943E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2279710006439659     
 Born           1   3.7070127853860525E-002
 Born           2   1.0032618542772352E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6635220163545430     
 Born           1   3.5232247482477087E-002
 Born           2   9.0870223340370966E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4506284806944656     
 Born           1   3.5232247482472064E-002
 Born           2   9.0870223328887748E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6632541338441884     
 Born           1   3.7070127853875277E-002
 Born           2   1.0032618542806128E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2226575362534571     
 Born           1   3.5232247482483187E-002
 Born           2   9.0870223340493292E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4506284806962206     
 Born           1   3.5232247482469933E-002
 Born           2   9.0870223337105173E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7990923463576989     
 Born           1   3.5232247482475353E-002
 Born           2   9.0870223349359463E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2279710006439783     
 Born           1   3.7070127853867520E-002
 Born           2   1.0032618542802995E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.969783462901646     
 Born           1   2.7411917706810972E-002
 Born           2   5.2924378468034734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.201059354741650     
 Born           1   3.6869455254150876E-002
 Born           2   1.0135502603162066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1856624763280053     
 Born           1   3.5010973606768296E-002
 Born           2   9.1728004250103375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7687164091989169     
 Born           1   3.5010973606751969E-002
 Born           2   9.1728004247395878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3766690203182339     
 Born           1   3.5010973606765583E-002
 Born           2   9.1728004247689277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1910066093251639     
 Born           1   3.6869455254154117E-002
 Born           2   1.0135502601413393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5995594081766491     
 Born           1   3.5010973606755098E-002
 Born           2   9.1728004244475851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3766690203165162     
 Born           1   3.5010973606761288E-002
 Born           2   9.1728004248826605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5992965269412673     
 Born           1   3.6869455254149690E-002
 Born           2   1.0135502603008878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1856624763280030     
 Born           1   3.5010973606765798E-002
 Born           2   9.1728004246864416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3766690203182641     
 Born           1   3.5010973606756417E-002
 Born           2   9.1728004250816794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7687164091986256     
 Born           1   3.5010973606758325E-002
 Born           2   9.1728004244625945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1910066093251723     
 Born           1   3.6869455254149655E-002
 Born           2   1.0135502602189743E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   785.12406243331111     
 Born           1   2.7411917706810972E-002
 Born           2   5.2924378468034734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.201059354741650     
 Born           1   3.6869455254150876E-002
 Born           2   1.0135502603162066E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1856624763280053     
 Born           1   3.5010973606768296E-002
 Born           2   9.1728004250103375E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7687164091989169     
 Born           1   3.5010973606751969E-002
 Born           2   9.1728004247395878E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3766690203182339     
 Born           1   3.5010973606765583E-002
 Born           2   9.1728004247689277E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1910066093251639     
 Born           1   3.6869455254154117E-002
 Born           2   1.0135502601413393E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5995594081766491     
 Born           1   3.5010973606755098E-002
 Born           2   9.1728004244475851E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3766690203165162     
 Born           1   3.5010973606761288E-002
 Born           2   9.1728004248826605E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5992965269412673     
 Born           1   3.6869455254149690E-002
 Born           2   1.0135502603008878E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1856624763280030     
 Born           1   3.5010973606765798E-002
 Born           2   9.1728004246864416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3766690203182641     
 Born           1   3.5010973606756417E-002
 Born           2   9.1728004250816794E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7687164091986256     
 Born           1   3.5010973606758325E-002
 Born           2   9.1728004244625945E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1910066093251723     
 Born           1   3.6869455254149655E-002
 Born           2   1.0135502602189743E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   67.091274304954794     
 Born           1   2.6757918572984807E-002
 Born           2   5.2352136755627150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.366917352561325     
 Born           1   3.6275936346650862E-002
 Born           2   1.0120963528217993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1161904316413005     
 Born           1   3.4418725823153307E-002
 Born           2   9.1527149649026576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7099695790453855     
 Born           1   3.4418725823148900E-002
 Born           2   9.1527149644836676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2376940337478031     
 Born           1   3.4418725823151579E-002
 Born           2   9.1527149647844497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215036765129818     
 Born           1   3.6275936346660535E-002
 Born           2   1.0120963527467489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4784158962048783     
 Born           1   3.4418725823139748E-002
 Born           2   9.1527149650467019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2376940337461102     
 Born           1   3.4418725823146715E-002
 Born           2   9.1527149654397415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4781605525838071     
 Born           1   3.6275936346653867E-002
 Born           2   1.0120963528351813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1161904316412983     
 Born           1   3.4418725823155319E-002
 Born           2   9.1527149655211502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2376940337478404     
 Born           1   3.4418725823147457E-002
 Born           2   9.1527149646346536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7099695790450946     
 Born           1   3.4418725823155132E-002
 Born           2   9.1527149646580466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1215036765129951     
 Born           1   3.6275936346654665E-002
 Born           2   1.0120963528334450E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   745.18934268402825     
 Born           1   2.6757918572984807E-002
 Born           2   5.2352136755627150E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.366917352561325     
 Born           1   3.6275936346650862E-002
 Born           2   1.0120963528217993E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1161904316413005     
 Born           1   3.4418725823153307E-002
 Born           2   9.1527149649026576E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7099695790453855     
 Born           1   3.4418725823148900E-002
 Born           2   9.1527149644836676E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2376940337478031     
 Born           1   3.4418725823151579E-002
 Born           2   9.1527149647844497E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1215036765129818     
 Born           1   3.6275936346660535E-002
 Born           2   1.0120963527467489E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4784158962048783     
 Born           1   3.4418725823139748E-002
 Born           2   9.1527149650467019E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2376940337461102     
 Born           1   3.4418725823146715E-002
 Born           2   9.1527149654397415E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4781605525838071     
 Born           1   3.6275936346653867E-002
 Born           2   1.0120963528351813E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1161904316412983     
 Born           1   3.4418725823155319E-002
 Born           2   9.1527149655211502E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2376940337478404     
 Born           1   3.4418725823147457E-002
 Born           2   9.1527149646346536E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7099695790450946     
 Born           1   3.4418725823155132E-002
 Born           2   9.1527149646580466E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1215036765129951     
 Born           1   3.6275936346654665E-002
 Born           2   1.0120963528334450E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   63.071014022936467     
 Born           1   2.5898616024036127E-002
 Born           2   5.1297228884944743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.267920442153851     
 Born           1   3.5378936655778730E-002
 Born           2   1.0006098665986774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0228254125861835     
 Born           1   3.3541766452302078E-002
 Born           2   9.0425911431938767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6302375352765615     
 Born           1   3.3541766452285189E-002
 Born           2   9.0425911436741024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0508818456411602     
 Born           1   3.3541766452306152E-002
 Born           2   9.0425911433082695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0280565159902193     
 Born           1   3.5378936655774733E-002
 Born           2   1.0006098666348254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3151379800752832     
 Born           1   3.3541766452290872E-002
 Born           2   9.0425911432683587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0508818456395028     
 Born           1   3.3541766452285703E-002
 Born           2   9.0425911435712916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3148919146528044     
 Born           1   3.5378936655782449E-002
 Born           2   1.0006098666131720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0228254125861764     
 Born           1   3.3541766452295264E-002
 Born           2   9.0425911435410721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0508818456411948     
 Born           1   3.3541766452291059E-002
 Born           2   9.0425911437055199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6302375352762710     
 Born           1   3.3541766452304625E-002
 Born           2   9.0425911442969942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0280565159902282     
 Born           1   3.5378936655782456E-002
 Born           2   1.0006098665452856E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   704.22450496547026     
 Born           1   2.5898616024036127E-002
 Born           2   5.1297228884944743E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.267920442153851     
 Born           1   3.5378936655778730E-002
 Born           2   1.0006098665986774E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0228254125861835     
 Born           1   3.3541766452302078E-002
 Born           2   9.0425911431938767E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6302375352765615     
 Born           1   3.3541766452285189E-002
 Born           2   9.0425911436741024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0508818456411602     
 Born           1   3.3541766452306152E-002
 Born           2   9.0425911433082695E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0280565159902193     
 Born           1   3.5378936655774733E-002
 Born           2   1.0006098666348254E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3151379800752832     
 Born           1   3.3541766452290872E-002
 Born           2   9.0425911432683587E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0508818456395028     
 Born           1   3.3541766452285703E-002
 Born           2   9.0425911435712916E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3148919146528044     
 Born           1   3.5378936655782449E-002
 Born           2   1.0006098666131720E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0228254125861764     
 Born           1   3.3541766452295264E-002
 Born           2   9.0425911435410721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0508818456411948     
 Born           1   3.3541766452291059E-002
 Born           2   9.0425911437055199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6302375352762710     
 Born           1   3.3541766452304625E-002
 Born           2   9.0425911442969942E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0280565159902282     
 Born           1   3.5378936655782456E-002
 Born           2   1.0006098665452856E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.547425970735759     
 Born           1   2.4953621505890693E-002
 Born           2   4.9970638029217327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.991967103162018     
 Born           1   3.4322817187664507E-002
 Born           2   9.8257690628866681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9185458956380494     
 Born           1   3.2518040451398007E-002
 Born           2   8.8742116405866986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5407585500009424     
 Born           1   3.2518040451389493E-002
 Born           2   8.8742116409731354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8422088262840512     
 Born           1   3.2518040451390867E-002
 Born           2   8.8742116406088651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9236630211780890     
 Born           1   3.4322817187665992E-002
 Born           2   9.8257690634474839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1325165693353663     
 Born           1   3.2518040451387176E-002
 Born           2   8.8742116409321200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8422088262824374     
 Born           1   3.2518040451393532E-002
 Born           2   8.8742116406174073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1322804006803491     
 Born           1   3.4322817187662835E-002
 Born           2   9.8257690633839930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9185458956380450     
 Born           1   3.2518040451396751E-002
 Born           2   8.8742116407674039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8422088262840877     
 Born           1   3.2518040451392317E-002
 Born           2   8.8742116407058023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5407585500006555     
 Born           1   3.2518040451392109E-002
 Born           2   8.8742116407937311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9236630211780952     
 Born           1   3.4322817187666908E-002
 Born           2   9.8257690631628483E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   665.55623022426562     
 Born           1   2.4953621505890693E-002
 Born           2   4.9970638029217327E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.991967103162018     
 Born           1   3.4322817187664507E-002
 Born           2   9.8257690628866681E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9185458956380494     
 Born           1   3.2518040451398007E-002
 Born           2   8.8742116405866986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5407585500009424     
 Born           1   3.2518040451389493E-002
 Born           2   8.8742116409731354E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8422088262840512     
 Born           1   3.2518040451390867E-002
 Born           2   8.8742116406088651E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9236630211780890     
 Born           1   3.4322817187665992E-002
 Born           2   9.8257690634474839E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1325165693353663     
 Born           1   3.2518040451387176E-002
 Born           2   8.8742116409321200E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8422088262824374     
 Born           1   3.2518040451393532E-002
 Born           2   8.8742116406174073E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1322804006803491     
 Born           1   3.4322817187662835E-002
 Born           2   9.8257690633839930E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9185458956380450     
 Born           1   3.2518040451396751E-002
 Born           2   8.8742116407674039E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8422088262840877     
 Born           1   3.2518040451392317E-002
 Born           2   8.8742116407058023E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5407585500006555     
 Born           1   3.2518040451392109E-002
 Born           2   8.8742116407937311E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9236630211780952     
 Born           1   3.4322817187666908E-002
 Born           2   9.8257690631628483E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.427702643885965     
 Born           1   2.4044004891686611E-002
 Born           2   4.8601098810027026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.634663071142302     
 Born           1   3.3264266311694123E-002
 Born           2   9.6212807938487061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8170066985949616     
 Born           1   3.1496596533656211E-002
 Born           2   8.6850525482958440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4533938731831602     
 Born           1   3.1496596533644942E-002
 Born           2   8.6850525482596601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390070408297852     
 Born           1   3.1496596533657412E-002
 Born           2   8.6850525483659133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220004391619349     
 Born           1   3.3264266311700139E-002
 Born           2   9.6212807933821848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9545520602573649     
 Born           1   3.1496596533654060E-002
 Born           2   8.6850525487403479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390070408282336     
 Born           1   3.1496596533650799E-002
 Born           2   8.6850525488702503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9543252684187804     
 Born           1   3.3264266311690403E-002
 Born           2   9.6212807939247941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8170066985949584     
 Born           1   3.1496596533655309E-002
 Born           2   8.6850525482249697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390070408298252     
 Born           1   3.1496596533650147E-002
 Born           2   8.6850525489816263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4533938731828830     
 Born           1   3.1496596533656260E-002
 Born           2   8.6850525475379623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220004391619464     
 Born           1   3.3264266311697495E-002
 Born           2   9.6212807933839859E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   631.96146307312688     
 Born           1   2.4044004891686611E-002
 Born           2   4.8601098810027026E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.634663071142302     
 Born           1   3.3264266311694123E-002
 Born           2   9.6212807938487061E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8170066985949616     
 Born           1   3.1496596533656211E-002
 Born           2   8.6850525482958440E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4533938731831602     
 Born           1   3.1496596533644942E-002
 Born           2   8.6850525482596601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6390070408297852     
 Born           1   3.1496596533657412E-002
 Born           2   8.6850525483659133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8220004391619349     
 Born           1   3.3264266311700139E-002
 Born           2   9.6212807933821848E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9545520602573649     
 Born           1   3.1496596533654060E-002
 Born           2   8.6850525487403479E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6390070408282336     
 Born           1   3.1496596533650799E-002
 Born           2   8.6850525488702503E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9543252684187804     
 Born           1   3.3264266311690403E-002
 Born           2   9.6212807939247941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8170066985949584     
 Born           1   3.1496596533655309E-002
 Born           2   8.6850525482249697E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6390070408298252     
 Born           1   3.1496596533650147E-002
 Born           2   8.6850525489816263E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4533938731828830     
 Born           1   3.1496596533656260E-002
 Born           2   8.6850525475379623E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8220004391619464     
 Born           1   3.3264266311697495E-002
 Born           2   9.6212807933839859E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.553658247295033     
 Born           1   2.3268417081857624E-002
 Born           2   4.7384610007964286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.284221982748877     
 Born           1   3.2338081558085027E-002
 Born           2   9.4302404878679079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7296915936682313     
 Born           1   3.0605252192174019E-002
 Born           2   8.5091345450584902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3781425169527992     
 Born           1   3.0605252192162025E-002
 Born           2   8.5091345452864071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4642641627694104     
 Born           1   3.0605252192167795E-002
 Born           2   8.5091345452332920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345726710498934     
 Born           1   3.2338081558083570E-002
 Born           2   9.4302404886008516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8014427867110649     
 Born           1   3.0605252192160166E-002
 Born           2   8.5091345449648043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4642641627678943     
 Born           1   3.0605252192164145E-002
 Born           2   8.5091345447722283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8012239206776037     
 Born           1   3.2338081558075188E-002
 Born           2   9.4302404880253218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7296915936682229     
 Born           1   3.0605252192166487E-002
 Born           2   8.5091345452789193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4642641627694486     
 Born           1   3.0605252192168021E-002
 Born           2   8.5091345450661704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3781425169525203     
 Born           1   3.0605252192165661E-002
 Born           2   8.5091345453049429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7345726710499072     
 Born           1   3.2338081558081135E-002
 Born           2   9.4302404883956731E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   605.28257468284733     
 Born           1   2.3268417081857624E-002
 Born           2   4.7384610007964286E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.284221982748877     
 Born           1   3.2338081558085027E-002
 Born           2   9.4302404878679079E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7296915936682313     
 Born           1   3.0605252192174019E-002
 Born           2   8.5091345450584902E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3781425169527992     
 Born           1   3.0605252192162025E-002
 Born           2   8.5091345452864071E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4642641627694104     
 Born           1   3.0605252192167795E-002
 Born           2   8.5091345452332920E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7345726710498934     
 Born           1   3.2338081558083570E-002
 Born           2   9.4302404886008516E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8014427867110649     
 Born           1   3.0605252192160166E-002
 Born           2   8.5091345449648043E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4642641627678943     
 Born           1   3.0605252192164145E-002
 Born           2   8.5091345447722283E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8012239206776037     
 Born           1   3.2338081558075188E-002
 Born           2   9.4302404880253218E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7296915936682229     
 Born           1   3.0605252192166487E-002
 Born           2   8.5091345452789193E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4642641627694486     
 Born           1   3.0605252192168021E-002
 Born           2   8.5091345450661704E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3781425169525203     
 Born           1   3.0605252192165661E-002
 Born           2   8.5091345453049429E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7345726710499072     
 Born           1   3.2338081558081135E-002
 Born           2   9.4302404883956731E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.511713446807669     
 Born           1   2.2695141903597862E-002
 Born           2   4.6463080558520635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.005993141141106     
 Born           1   3.1642132068101257E-002
 Born           2   9.2812345821624218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6647719392256275     
 Born           1   2.9936553286132768E-002
 Born           2   8.3722607422827622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3221347566992221     
 Born           1   2.9936553286122592E-002
 Born           2   8.3722607429584207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343380559393170     
 Born           1   2.9936553286127973E-002
 Born           2   8.3722607428035614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6695662222023038     
 Born           1   3.1642132068105400E-002
 Born           2   9.2812345826859640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6875700859356551     
 Born           1   2.9936553286118262E-002
 Born           2   8.3722607431115873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343380559378248     
 Born           1   2.9936553286122734E-002
 Born           2   8.3722607427064576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6873570493995693     
 Born           1   3.1642132068103394E-002
 Born           2   9.2812345822058508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6647719392256239     
 Born           1   2.9936553286131450E-002
 Born           2   8.3722607426008834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343380559393605     
 Born           1   2.9936553286123293E-002
 Born           2   8.3722607427229185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3221347566989539     
 Born           1   2.9936553286123997E-002
 Born           2   8.3722607434635844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6695662222023135     
 Born           1   3.1642132068098197E-002
 Born           2   9.2812345832092108E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   586.49382133527070     
 Born           1   2.2695141903597862E-002
 Born           2   4.6463080558520635E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.005993141141106     
 Born           1   3.1642132068101257E-002
 Born           2   9.2812345821624218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6647719392256275     
 Born           1   2.9936553286132768E-002
 Born           2   8.3722607422827622E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3221347566992221     
 Born           1   2.9936553286122592E-002
 Born           2   8.3722607429584207E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3343380559393170     
 Born           1   2.9936553286127973E-002
 Born           2   8.3722607428035614E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6695662222023038     
 Born           1   3.1642132068105400E-002
 Born           2   9.2812345826859640E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6875700859356551     
 Born           1   2.9936553286118262E-002
 Born           2   8.3722607431115873E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3343380559378248     
 Born           1   2.9936553286122734E-002
 Born           2   8.3722607427064576E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6873570493995693     
 Born           1   3.1642132068103394E-002
 Born           2   9.2812345822058508E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6647719392256239     
 Born           1   2.9936553286131450E-002
 Born           2   8.3722607426008834E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3343380559393605     
 Born           1   2.9936553286123293E-002
 Born           2   8.3722607427229185E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3221347566989539     
 Born           1   2.9936553286123997E-002
 Born           2   8.3722607434635844E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6695662222023135     
 Born           1   3.1642132068098197E-002
 Born           2   9.2812345832092108E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   21.611341055780585     
 Born           1   2.2364930046568737E-002
 Born           2   4.5924896250466423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.839914939929203     
 Born           1   3.1237397966972159E-002
 Born           2   9.1928027406906434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6272431628037931     
 Born           1   2.9548016569952141E-002
 Born           2   8.2911346639588256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2897387047141713     
 Born           1   2.9548016569943887E-002
 Born           2   8.2911346635684423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592293234565073     
 Born           1   2.9548016569949664E-002
 Born           2   8.2911346638756971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319862681312762     
 Born           1   3.1237397966975999E-002
 Born           2   9.1928027397079347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6217311394235736     
 Born           1   2.9548016569944741E-002
 Born           2   8.2911346633820056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592293234550205     
 Born           1   2.9548016569946524E-002
 Born           2   8.2911346638406258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6215214517898815     
 Born           1   3.1237397966977706E-002
 Born           2   9.1928027407703404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6272431628037962     
 Born           1   2.9548016569951874E-002
 Born           2   8.2911346638053635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592293234565526     
 Born           1   2.9548016569946246E-002
 Born           2   8.2911346639666318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2897387047139053     
 Born           1   2.9548016569955007E-002
 Born           2   8.2911346638486909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319862681312860     
 Born           1   3.1237397966976811E-002
 Born           2   9.1928027407730821E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   575.98673936707667     
 Born           1   2.2364930046568737E-002
 Born           2   4.5924896250466423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.839914939929203     
 Born           1   3.1237397966972159E-002
 Born           2   9.1928027406906434E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6272431628037931     
 Born           1   2.9548016569952141E-002
 Born           2   8.2911346639588256E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2897387047141713     
 Born           1   2.9548016569943887E-002
 Born           2   8.2911346635684423E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2592293234565073     
 Born           1   2.9548016569949664E-002
 Born           2   8.2911346638756971E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6319862681312762     
 Born           1   3.1237397966975999E-002
 Born           2   9.1928027397079347E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6217311394235736     
 Born           1   2.9548016569944741E-002
 Born           2   8.2911346633820056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2592293234550205     
 Born           1   2.9548016569946524E-002
 Born           2   8.2911346638406258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6215214517898815     
 Born           1   3.1237397966977706E-002
 Born           2   9.1928027407703404E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6272431628037962     
 Born           1   2.9548016569951874E-002
 Born           2   8.2911346638053635E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2592293234565526     
 Born           1   2.9548016569946246E-002
 Born           2   8.2911346639666318E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2897387047139053     
 Born           1   2.9548016569955007E-002
 Born           2   8.2911346638486909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6319862681312860     
 Born           1   3.1237397966976811E-002
 Born           2   9.1928027407730821E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   50.055859498781139     
 Born           1   2.1072530827608339E-002
 Born           2   4.3774647527120476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.159665974545888     
 Born           1   2.9629657087796076E-002
 Born           2   8.8310168148761706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795090446555288     
 Born           1   2.8006692850794029E-002
 Born           2   7.9598482782405070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1620954467747953     
 Born           1   2.8006692850796388E-002
 Born           2   7.9598482781067991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9635535831288431     
 Born           1   2.8006692850790899E-002
 Born           2   7.9598482785491576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4840446535168073     
 Born           1   2.9629657087801273E-002
 Born           2   8.8310168144908207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3624843171250864     
 Born           1   2.8006692850787652E-002
 Born           2   7.9598482780600198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9635535831274558     
 Born           1   2.8006692850793970E-002
 Born           2   7.9598482781170231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3622876862707898     
 Born           1   2.9629657087800621E-002
 Born           2   8.8310168148894778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795090446555292     
 Born           1   2.8006692850791926E-002
 Born           2   7.9598482781277499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9635535831288848     
 Born           1   2.8006692850783388E-002
 Born           2   7.9598482780804774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1620954467745421     
 Born           1   2.8006692850795899E-002
 Born           2   7.9598482781635422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4840446535168197     
 Born           1   2.9629657087809007E-002
 Born           2   8.8310168145113555E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   536.81350054014490     
 Born           1   2.1072530827608339E-002
 Born           2   4.3774647527120476E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.159665974545888     
 Born           1   2.9629657087796076E-002
 Born           2   8.8310168148761706E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4795090446555288     
 Born           1   2.8006692850794029E-002
 Born           2   7.9598482782405070E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1620954467747953     
 Born           1   2.8006692850796388E-002
 Born           2   7.9598482781067991E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9635535831288431     
 Born           1   2.8006692850790899E-002
 Born           2   7.9598482785491576E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4840446535168073     
 Born           1   2.9629657087801273E-002
 Born           2   8.8310168144908207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3624843171250864     
 Born           1   2.8006692850787652E-002
 Born           2   7.9598482780600198E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9635535831274558     
 Born           1   2.8006692850793970E-002
 Born           2   7.9598482781170231E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3622876862707898     
 Born           1   2.9629657087800621E-002
 Born           2   8.8310168148894778E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4795090446555292     
 Born           1   2.8006692850791926E-002
 Born           2   7.9598482781277499E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9635535831288848     
 Born           1   2.8006692850783388E-002
 Born           2   7.9598482780804774E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1620954467745421     
 Born           1   2.8006692850795899E-002
 Born           2   7.9598482781635422E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4840446535168197     
 Born           1   2.9629657087809007E-002
 Born           2   8.8310168145113555E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.43606090880824     
 Born           1   1.6739361057805182E-002
 Born           2   3.6190936720492403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7315661811303329     
 Born           1   2.4029186071510292E-002
 Born           2   7.4824075710689658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9764534121398909     
 Born           1   2.2655317999745819E-002
 Born           2   6.7298817005271615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7264479468202696     
 Born           1   2.2655317999742207E-002
 Born           2   6.7298817006706380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9566824734181671     
 Born           1   2.2655317999746981E-002
 Born           2   6.7298817010450428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9802292019862948     
 Born           1   2.4029186071509442E-002
 Born           2   7.4824075716552725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4791171822911853     
 Born           1   2.2655317999744011E-002
 Born           2   6.7298817009007342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9566824734170130     
 Born           1   2.2655317999738356E-002
 Born           2   6.7298817011022250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4789638937933840     
 Born           1   2.4029186071514819E-002
 Born           2   7.4824075712669126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9764534121398796     
 Born           1   2.2655317999749628E-002
 Born           2   6.7298817007257195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9566824734182013     
 Born           1   2.2655317999746200E-002
 Born           2   6.7298817007780431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7264479468200495     
 Born           1   2.2655317999743130E-002
 Born           2   6.7298817011452163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9802292019863010     
 Born           1   2.4029186071510125E-002
 Born           2   7.4824075711224793E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.16816882875628     
 Born           1   1.6739361057805182E-002
 Born           2   3.6190936720492403E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7315661811303329     
 Born           1   2.4029186071510292E-002
 Born           2   7.4824075710689658E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9764534121398909     
 Born           1   2.2655317999745819E-002
 Born           2   6.7298817005271615E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7264479468202696     
 Born           1   2.2655317999742207E-002
 Born           2   6.7298817006706380E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9566824734181671     
 Born           1   2.2655317999746981E-002
 Born           2   6.7298817010450428E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9802292019862948     
 Born           1   2.4029186071509442E-002
 Born           2   7.4824075716552725E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4791171822911853     
 Born           1   2.2655317999744011E-002
 Born           2   6.7298817009007342E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9566824734170130     
 Born           1   2.2655317999738356E-002
 Born           2   6.7298817011022250E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4789638937933840     
 Born           1   2.4029186071514819E-002
 Born           2   7.4824075712669126E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9764534121398796     
 Born           1   2.2655317999749628E-002
 Born           2   6.7298817007257195E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9566824734182013     
 Born           1   2.2655317999746200E-002
 Born           2   6.7298817007780431E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7264479468200495     
 Born           1   2.2655317999743130E-002
 Born           2   6.7298817011452163E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9802292019863010     
 Born           1   2.4029186071510125E-002
 Born           2   7.4824075711224793E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.334008762610253     
 Born           1   1.2866274691913916E-002
 Born           2   2.9044203525938414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6142867016205393     
 Born           1   1.8821353207886228E-002
 Born           2   6.1469744980730456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5201318802712487     
 Born           1   1.7696303086857084E-002
 Born           2   5.5160992843526069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3302231960339552     
 Born           1   1.7696303086854204E-002
 Born           2   5.5160992844783913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0432936777941233     
 Born           1   1.7696303086854739E-002
 Born           2   5.5160992845875704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5231619680642017     
 Born           1   1.8821353207882745E-002
 Born           2   6.1469744983754960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6772031394100928     
 Born           1   1.7696303086850097E-002
 Born           2   5.5160992844809778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0432936777932147     
 Born           1   1.7696303086851408E-002
 Born           2   5.5160992847932429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6770879717302090     
 Born           1   1.8821353207880420E-002
 Born           2   6.1469744985002931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5201318802712345     
 Born           1   1.7696303086856151E-002
 Born           2   5.5160992844867193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0432936777941313     
 Born           1   1.7696303086850277E-002
 Born           2   5.5160992844929846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3302231960337669     
 Born           1   1.7696303086858531E-002
 Born           2   5.5160992842696410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5231619680642046     
 Born           1   1.8821353207881225E-002
 Born           2   6.1469744985956758E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.04555738228191     
 Born           1   1.2866274691913916E-002
 Born           2   2.9044203525938414E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6142867016205393     
 Born           1   1.8821353207886228E-002
 Born           2   6.1469744980730456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5201318802712487     
 Born           1   1.7696303086857084E-002
 Born           2   5.5160992843526069E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3302231960339552     
 Born           1   1.7696303086854204E-002
 Born           2   5.5160992844783913E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0432936777941233     
 Born           1   1.7696303086854739E-002
 Born           2   5.5160992845875704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5231619680642017     
 Born           1   1.8821353207882745E-002
 Born           2   6.1469744983754960E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6772031394100928     
 Born           1   1.7696303086850097E-002
 Born           2   5.5160992844809778E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0432936777932147     
 Born           1   1.7696303086851408E-002
 Born           2   5.5160992847932429E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6770879717302090     
 Born           1   1.8821353207880420E-002
 Born           2   6.1469744985002931E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5201318802712345     
 Born           1   1.7696303086856151E-002
 Born           2   5.5160992844867193E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0432936777941313     
 Born           1   1.7696303086850277E-002
 Born           2   5.5160992844929846E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3302231960337669     
 Born           1   1.7696303086858531E-002
 Born           2   5.5160992842696410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5231619680642046     
 Born           1   1.8821353207881225E-002
 Born           2   6.1469744985956758E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.222360931521248     
 Born           1   1.2319960324626251E-002
 Born           2   2.8490585643761588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7723592432590936     
 Born           1   1.8250044745033406E-002
 Born           2   6.0892561851955551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4570240220643818     
 Born           1   1.7131161201035632E-002
 Born           2   5.4598052499880435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2766218647718295     
 Born           1   1.7131161201030060E-002
 Born           2   5.4598052503040315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9170453182676206     
 Born           1   1.7131161201036540E-002
 Born           2   5.4598052503410156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4600214662204041     
 Born           1   1.8250044745040456E-002
 Born           2   6.0892561848394319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5668840060984297     
 Born           1   1.7131161201031420E-002
 Born           2   5.4598052499844629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9170453182667333     
 Born           1   1.7131161201028519E-002
 Born           2   5.4598052503619441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5667757146846104     
 Born           1   1.8250044745034912E-002
 Born           2   6.0892561852552966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4570240220643762     
 Born           1   1.7131161201037901E-002
 Born           2   5.4598052498421884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9170453182676472     
 Born           1   1.7131161201031642E-002
 Born           2   5.4598052501082889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2766218647716452     
 Born           1   1.7131161201034736E-002
 Born           2   5.4598052501276535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4600214662204123     
 Born           1   1.8250044745038715E-002
 Born           2   6.0892561848101259E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.72644679068179     
 Born           1   1.2319960324626251E-002
 Born           2   2.8490585643761588E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7723592432590936     
 Born           1   1.8250044745033406E-002
 Born           2   6.0892561851955551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4570240220643818     
 Born           1   1.7131161201035632E-002
 Born           2   5.4598052499880435E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2766218647718295     
 Born           1   1.7131161201030060E-002
 Born           2   5.4598052503040315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9170453182676206     
 Born           1   1.7131161201036540E-002
 Born           2   5.4598052503410156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4600214662204041     
 Born           1   1.8250044745040456E-002
 Born           2   6.0892561848394319E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5668840060984297     
 Born           1   1.7131161201031420E-002
 Born           2   5.4598052499844629E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9170453182667333     
 Born           1   1.7131161201028519E-002
 Born           2   5.4598052503619441E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5667757146846104     
 Born           1   1.8250044745034912E-002
 Born           2   6.0892561852552966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4570240220643762     
 Born           1   1.7131161201037901E-002
 Born           2   5.4598052498421884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9170453182676472     
 Born           1   1.7131161201031642E-002
 Born           2   5.4598052501082889E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2766218647716452     
 Born           1   1.7131161201034736E-002
 Born           2   5.4598052501276535E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4600214662204123     
 Born           1   1.8250044745038715E-002
 Born           2   6.0892561848101259E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.017596397399736     
 Born           1   1.2820992292520763E-002
 Born           2   3.0454015408474711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0577151134362950     
 Born           1   1.9318427818710397E-002
 Born           2   6.5665929714003459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5202460138343705     
 Born           1   1.8100008967832034E-002
 Born           2   5.8848255869788149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3343365546988941     
 Born           1   1.8100008967829446E-002
 Born           2   5.8848255865699582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0437579356943383     
 Born           1   1.8100008967832194E-002
 Born           2   5.8848255868359516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5235120697030049     
 Born           1   1.9318427818716913E-002
 Born           2   6.5665929707985743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6793848873061550     
 Born           1   1.8100008967829907E-002
 Born           2   5.8848255863800622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0437579356933910     
 Born           1   1.8100008967827982E-002
 Born           2   5.8848255869030529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6792750555487261     
 Born           1   1.9318427818715195E-002
 Born           2   6.5665929710573680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5202460138343594     
 Born           1   1.8100008967832305E-002
 Born           2   5.8848255866863825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0437579356943654     
 Born           1   1.8100008967827496E-002
 Born           2   5.8848255865736689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3343365546986898     
 Born           1   1.8100008967835125E-002
 Born           2   5.8848255865207802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5235120697030229     
 Born           1   1.9318427818714880E-002
 Born           2   6.5665929711293698E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.52727716275058     
 Born           1   1.2820992292520763E-002
 Born           2   3.0454015408474711E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0577151134362950     
 Born           1   1.9318427818710397E-002
 Born           2   6.5665929714003459E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5202460138343705     
 Born           1   1.8100008967832034E-002
 Born           2   5.8848255869788149E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3343365546988941     
 Born           1   1.8100008967829446E-002
 Born           2   5.8848255865699582E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0437579356943383     
 Born           1   1.8100008967832194E-002
 Born           2   5.8848255868359516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5235120697030049     
 Born           1   1.9318427818716913E-002
 Born           2   6.5665929707985743E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6793848873061550     
 Born           1   1.8100008967829907E-002
 Born           2   5.8848255863800622E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0437579356933910     
 Born           1   1.8100008967827982E-002
 Born           2   5.8848255869030529E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6792750555487261     
 Born           1   1.9318427818715195E-002
 Born           2   6.5665929710573680E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5202460138343594     
 Born           1   1.8100008967832305E-002
 Born           2   5.8848255866863825E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0437579356943654     
 Born           1   1.8100008967827496E-002
 Born           2   5.8848255865736689E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3343365546986898     
 Born           1   1.8100008967835125E-002
 Born           2   5.8848255865207802E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5235120697030229     
 Born           1   1.9318427818714880E-002
 Born           2   6.5665929711293698E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.378903259966684     
 Born           1   1.3373894868327541E-002
 Born           2   3.2556864813717212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5671504956066329     
 Born           1   2.0489033155782588E-002
 Born           2   7.0795086090262769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5907057589080760     
 Born           1   1.9163784493520498E-002
 Born           2   6.3417618652002219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3985173675965898     
 Born           1   1.9163784493509924E-002
 Born           2   6.3417618655333132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1849686735470328     
 Born           1   1.9163784493516134E-002
 Born           2   6.3417618647375603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5942630333145078     
 Born           1   2.0489033155788244E-002
 Born           2   7.0795086081079130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8046977043061072     
 Born           1   1.9163784493513376E-002
 Born           2   6.3417618650057295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1849686735459994     
 Born           1   1.9163784493518750E-002
 Born           2   6.3417618648077258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8045859680203025     
 Born           1   2.0489033155782745E-002
 Born           2   7.0795086089688481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5907057589080693     
 Born           1   1.9163784493520516E-002
 Born           2   6.3417618650098658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1849686735470519     
 Born           1   1.9163784493511003E-002
 Born           2   6.3417618655267063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3985173675963722     
 Born           1   1.9163784493518091E-002
 Born           2   6.3417618653678910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5942630333145251     
 Born           1   2.0489033155786037E-002
 Born           2   7.0795086090614362E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.38845379848908     
 Born           1   1.3373894868327541E-002
 Born           2   3.2556864813717212E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5671504956066329     
 Born           1   2.0489033155782588E-002
 Born           2   7.0795086090262769E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5907057589080760     
 Born           1   1.9163784493520498E-002
 Born           2   6.3417618652002219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3985173675965898     
 Born           1   1.9163784493509924E-002
 Born           2   6.3417618655333132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1849686735470328     
 Born           1   1.9163784493516134E-002
 Born           2   6.3417618647375603E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5942630333145078     
 Born           1   2.0489033155788244E-002
 Born           2   7.0795086081079130E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8046977043061072     
 Born           1   1.9163784493513376E-002
 Born           2   6.3417618650057295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1849686735459994     
 Born           1   1.9163784493518750E-002
 Born           2   6.3417618648077258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8045859680203025     
 Born           1   2.0489033155782745E-002
 Born           2   7.0795086089688481E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5907057589080693     
 Born           1   1.9163784493520516E-002
 Born           2   6.3417618650098658E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1849686735470519     
 Born           1   1.9163784493511003E-002
 Born           2   6.3417618655267063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3985173675963722     
 Born           1   1.9163784493518091E-002
 Born           2   6.3417618653678910E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5942630333145251     
 Born           1   2.0489033155786037E-002
 Born           2   7.0795086090614362E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.478125387062434     
 Born           1   1.3951613415705921E-002
 Born           2   3.4695635084448693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.253007911350792     
 Born           1   2.1706843979471639E-002
 Born           2   7.6041238529429362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6651625401667829     
 Born           1   2.0272554568726852E-002
 Born           2   6.8093265261272922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4661995494221924     
 Born           1   2.0272554568724666E-002
 Born           2   6.8093265253665942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3341819172703588     
 Born           1   2.0272554568732601E-002
 Born           2   6.8093265251882565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6690194615227449     
 Born           1   2.1706843979476542E-002
 Born           2   7.6041238514311884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9370527887913842     
 Born           1   2.0272554568718761E-002
 Born           2   6.8093265260824658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3341819172692748     
 Born           1   2.0272554568720600E-002
 Born           2   6.8093265255515103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9369388532236118     
 Born           1   2.1706843979473769E-002
 Born           2   7.6041238519790723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6651625401667656     
 Born           1   2.0272554568728673E-002
 Born           2   6.8093265255513030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3341819172704050     
 Born           1   2.0272554568715906E-002
 Born           2   6.8093265261691383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4661995494219524     
 Born           1   2.0272554568729517E-002
 Born           2   6.8093265255520551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6690194615227592     
 Born           1   2.1706843979475036E-002
 Born           2   7.6041238520748670E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.61946640409860     
 Born           1   1.3951613415705921E-002
 Born           2   3.4695635084448693E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.253007911350792     
 Born           1   2.1706843979471639E-002
 Born           2   7.6041238529429362E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6651625401667829     
 Born           1   2.0272554568726852E-002
 Born           2   6.8093265261272922E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4661995494221924     
 Born           1   2.0272554568724666E-002
 Born           2   6.8093265253665942E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3341819172703588     
 Born           1   2.0272554568732601E-002
 Born           2   6.8093265251882565E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6690194615227449     
 Born           1   2.1706843979476542E-002
 Born           2   7.6041238514311884E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9370527887913842     
 Born           1   2.0272554568718761E-002
 Born           2   6.8093265260824658E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3341819172692748     
 Born           1   2.0272554568720600E-002
 Born           2   6.8093265255515103E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9369388532236118     
 Born           1   2.1706843979473769E-002
 Born           2   7.6041238519790723E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6651625401667656     
 Born           1   2.0272554568728673E-002
 Born           2   6.8093265255513030E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3341819172704050     
 Born           1   2.0272554568715906E-002
 Born           2   6.8093265261691383E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4661995494219524     
 Born           1   2.0272554568729517E-002
 Born           2   6.8093265255520551E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6690194615227592     
 Born           1   2.1706843979475036E-002
 Born           2   7.6041238520748670E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   58.969075590143689     
 Born           1   1.4502971222278673E-002
 Born           2   3.6689754485356435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.980684085203830     
 Born           1   2.2867339746248442E-002
 Born           2   8.0969897842026519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7371044396716251     
 Born           1   2.1330875143988369E-002
 Born           2   7.2487524136816237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5314740741497466     
 Born           1   2.1330875143970189E-002
 Born           2   7.2487524142337022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4783481839859656     
 Born           1   2.1330875143975310E-002
 Born           2   7.2487524148015625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7412437935729472     
 Born           1   2.2867339746256880E-002
 Born           2   8.0969897841955910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0648794397516625     
 Born           1   2.1330875143971823E-002
 Born           2   7.2487524149600024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4783481839848220     
 Born           1   2.1330875143969665E-002
 Born           2   7.2487524143861979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0647632156832434     
 Born           1   2.2867339746250766E-002
 Born           2   8.0969897837878578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7371044396716033     
 Born           1   2.1330875143977086E-002
 Born           2   7.2487524145377626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4783481839860064     
 Born           1   2.1330875143968409E-002
 Born           2   7.2487524146308874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5314740741494643     
 Born           1   2.1330875143975268E-002
 Born           2   7.2487524145754034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7412437935729508     
 Born           1   2.2867339746251707E-002
 Born           2   8.0969897844138463E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.34286828488536     
 Born           1   1.4502971222278673E-002
 Born           2   3.6689754485356435E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.980684085203830     
 Born           1   2.2867339746248442E-002
 Born           2   8.0969897842026519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7371044396716251     
 Born           1   2.1330875143988369E-002
 Born           2   7.2487524136816237E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5314740741497466     
 Born           1   2.1330875143970189E-002
 Born           2   7.2487524142337022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4783481839859656     
 Born           1   2.1330875143975310E-002
 Born           2   7.2487524148015625E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7412437935729472     
 Born           1   2.2867339746256880E-002
 Born           2   8.0969897841955910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0648794397516625     
 Born           1   2.1330875143971823E-002
 Born           2   7.2487524149600024E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4783481839848220     
 Born           1   2.1330875143969665E-002
 Born           2   7.2487524143861979E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0647632156832434     
 Born           1   2.2867339746250766E-002
 Born           2   8.0969897837878578E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7371044396716033     
 Born           1   2.1330875143977086E-002
 Born           2   7.2487524145377626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4783481839860064     
 Born           1   2.1330875143968409E-002
 Born           2   7.2487524146308874E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5314740741494643     
 Born           1   2.1330875143975268E-002
 Born           2   7.2487524145754034E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7412437935729508     
 Born           1   2.2867339746251707E-002
 Born           2   8.0969897844138463E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.130833941959224     
 Born           1   1.4952264706018036E-002
 Born           2   3.8283433851088904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.505982748843101     
 Born           1   2.3813949783306750E-002
 Born           2   8.4944207838751260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7964938331947196     
 Born           1   2.2195327315321915E-002
 Born           2   7.6031903062763584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5852706180110532     
 Born           1   2.2195327315312506E-002
 Born           2   7.6031903073222069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5973549395836093     
 Born           1   2.2195327315328223E-002
 Born           2   7.6031903056788126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8008611259341918     
 Born           1   2.3813949783299905E-002
 Born           2   8.4944207843762578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1703603614881875     
 Born           1   2.2195327315312322E-002
 Born           2   7.6031903069663298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5973549395823698     
 Born           1   2.2195327315314994E-002
 Born           2   7.6031903062619277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1702421286193196     
 Born           1   2.3813949783306389E-002
 Born           2   8.4944207834287532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7964938331947169     
 Born           1   2.2195327315321946E-002
 Born           2   7.6031903065173576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5973549395836413     
 Born           1   2.2195327315319476E-002
 Born           2   7.6031903060260121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5852706180107787     
 Born           1   2.2195327315325607E-002
 Born           2   7.6031903063236147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8008611259341851     
 Born           1   2.3813949783308742E-002
 Born           2   8.4944207837123222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.41282426058035     
 Born           1   1.4952264706018036E-002
 Born           2   3.8283433851088904E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.505982748843101     
 Born           1   2.3813949783306750E-002
 Born           2   8.4944207838751260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7964938331947196     
 Born           1   2.2195327315321915E-002
 Born           2   7.6031903062763584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5852706180110532     
 Born           1   2.2195327315312506E-002
 Born           2   7.6031903073222069E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5973549395836093     
 Born           1   2.2195327315328223E-002
 Born           2   7.6031903056788126E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8008611259341918     
 Born           1   2.3813949783299905E-002
 Born           2   8.4944207843762578E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1703603614881875     
 Born           1   2.2195327315312322E-002
 Born           2   7.6031903069663298E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5973549395823698     
 Born           1   2.2195327315314994E-002
 Born           2   7.6031903062619277E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1702421286193196     
 Born           1   2.3813949783306389E-002
 Born           2   8.4944207834287532E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7964938331947169     
 Born           1   2.2195327315321946E-002
 Born           2   7.6031903065173576E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5973549395836413     
 Born           1   2.2195327315319476E-002
 Born           2   7.6031903060260121E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5852706180107787     
 Born           1   2.2195327315325607E-002
 Born           2   7.6031903063236147E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8008611259341851     
 Born           1   2.3813949783308742E-002
 Born           2   8.4944207837123222E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.880594099375131     
 Born           1   1.5214357953366653E-002
 Born           2   3.9196711584561622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.513237582299183     
 Born           1   2.4368057932592471E-002
 Born           2   8.7246961317159500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8316768186677841     
 Born           1   2.2701991757902728E-002
 Born           2   7.8086006250368859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6170859219848506     
 Born           1   2.2701991757894335E-002
 Born           2   7.8086006262900691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6678527314372622     
 Born           1   2.2701991757909740E-002
 Born           2   7.8086006241621326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8361759150568082     
 Born           1   2.4368057932581823E-002
 Born           2   8.7246961323122409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2328224462441919     
 Born           1   2.2701991757893978E-002
 Born           2   7.8086006245346401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6678527314359877     
 Born           1   2.2701991757899016E-002
 Born           2   7.8086006255985243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2327029505690179     
 Born           1   2.4368057932578974E-002
 Born           2   8.7246961327243217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8316768186677486     
 Born           1   2.2701991757905191E-002
 Born           2   7.8086006258142019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6678527314372973     
 Born           1   2.2701991757895831E-002
 Born           2   7.8086006253140554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6170859219845690     
 Born           1   2.2701991757907138E-002
 Born           2   7.8086006242589979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8361759150568129     
 Born           1   2.4368057932587551E-002
 Born           2   8.7246961317012848E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   268.95774389955955     
 Born           1   1.5214357953366653E-002
 Born           2   3.9196711584561622E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.513237582299183     
 Born           1   2.4368057932592471E-002
 Born           2   8.7246961317159500E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8316768186677841     
 Born           1   2.2701991757902728E-002
 Born           2   7.8086006250368859E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6170859219848506     
 Born           1   2.2701991757894335E-002
 Born           2   7.8086006262900691E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6678527314372622     
 Born           1   2.2701991757909740E-002
 Born           2   7.8086006241621326E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8361759150568082     
 Born           1   2.4368057932581823E-002
 Born           2   8.7246961323122409E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2328224462441919     
 Born           1   2.2701991757893978E-002
 Born           2   7.8086006245346401E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6678527314359877     
 Born           1   2.2701991757899016E-002
 Born           2   7.8086006255985243E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2327029505690179     
 Born           1   2.4368057932578974E-002
 Born           2   8.7246961327243217E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8316768186677486     
 Born           1   2.2701991757905191E-002
 Born           2   7.8086006258142019E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6678527314372973     
 Born           1   2.2701991757895831E-002
 Born           2   7.8086006253140554E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6170859219845690     
 Born           1   2.2701991757907138E-002
 Born           2   7.8086006242589979E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8361759150568129     
 Born           1   2.4368057932587551E-002
 Born           2   8.7246961317012848E-005
 end RHOVAL
10.11.2023 12:13:07:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71536294
          p =  0.74483047
          d =  9.55278825
          ns   9.55278825
          -------------------
          TOT 11.00867869
   ==========================
      2   s =  0.71092114
          p =  0.70192829
          d =  9.54269349
          ns   9.54269349
          -------------------
          TOT 10.95119597
   ==========================
      3   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
      4   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
      5   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
      6   s =  0.71092114
          p =  0.70192829
          d =  9.54269349
          ns   9.54269349
          -------------------
          TOT 10.95119597
   ==========================
      7   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
      8   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
      9   s =  0.71092114
          p =  0.70192829
          d =  9.54269349
          ns   9.54269349
          -------------------
          TOT 10.95119597
   ==========================
     10   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
     11   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
     12   s =  0.71094459
          p =  0.70193062
          d =  9.54269527
          ns   9.54269527
          -------------------
          TOT 10.95122195
   ==========================
     13   s =  0.71092114
          p =  0.70192829
          d =  9.54269349
          ns   9.54269349
          -------------------
          TOT 10.95119597

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

10.11.2023 12:13:07:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:07:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008679
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =     0.008679

  Atom    2 charge in wigner seitz cell =   28.951196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048804

  Atom    3 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom    4 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom    5 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom    6 charge in wigner seitz cell =   28.951196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048804

  Atom    7 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom    8 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom    9 charge in wigner seitz cell =   28.951196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048804

  Atom   10 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom   11 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom   12 charge in wigner seitz cell =   28.951222
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048778

  Atom   13 charge in wigner seitz cell =   28.951196
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.048804

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:13:07:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:07:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:13:07:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:07:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:08:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.1527D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.1082D-02
      rms-error for atom  2 :v+ + v- =  1.1012D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.1134D-02
      rms-error for atom  3 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.1138D-02
      rms-error for atom  4 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.1138D-02
      rms-error for atom  5 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.1138D-02
      rms-error for atom  6 :v+ + v- =  1.1012D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.1134D-02
      rms-error for atom  7 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.1138D-02
      rms-error for atom  8 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  4.1138D-02
      rms-error for atom  9 :v+ + v- =  1.1012D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  4.1134D-02
      rms-error for atom 10 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.1138D-02
      rms-error for atom 11 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  4.1138D-02
      rms-error for atom 12 :v+ + v- =  1.1014D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.1138D-02
      rms-error for atom 13 :v+ + v- =  1.1012D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  4.1134D-02
      ITERATION  17 average rms-error : v+ + v- =  4.2591D-02
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.5068330000090039E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.2335625619811784E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.2881134995524749E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6165444433831289E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.5773501793991272E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8808165823803115E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.1263977196816739E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.2807314972114640E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.1343605067077527E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.0343342320996794E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.8518620048025106E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.2763712444271074E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.5231097283614150E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.7081899092251053E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.7435441128709235E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1797978731365050E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2217500233808769E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.1732368431064267E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   3.8139611776519855E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   4.3862542502252444E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.1368177909176159E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.2217968305027176E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.1042193581995636E-017
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5622289373081608E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.2179802157008417E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3697187204169597E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.1821168119771455E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms   6.6802425448709891E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.3932925896343825E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6768175592176438E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.3922819089996743E-018
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6768175592163282E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.9698972916715438E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.0526321877184061E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.9181849333182727E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4727197810533060E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.2886208690725970E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.0840144240245988E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.1311070563519417E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   5.4720717241244262E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.6905593336341592E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.6878089877606378E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.6452526748337712E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1976323962338584E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5448042837467797E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4870392613072441E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.6661195300394744E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.8714645892676835E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.5003944213132345E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.3732030119426983E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2202012387232902E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8508205366949980E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.1250924764121251E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.9288335231506109E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.7167398880549467E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   9.1484973504867234E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.1869902980888929E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5206776108102273E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3741837021332865E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.4458469329244551E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.0173487681764009E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5448042833713118E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1976323962343571E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.0156172738786194E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4870392613069958E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8508205366946397E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.0717162319954502E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.3732030119423221E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.0030504964824488E-018
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2202012387268886E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.4317020705755029E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.1394817988216957E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3741837021292671E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3281663832628651E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.1869902988618491E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.0592231337855380E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5206776108102541E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   6.8373242664956269E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   5.1800977508822438E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2780427860429236E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   9.7775639540815793E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1976323962337852E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5448042837467184E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4870392613073980E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.5420327910256256E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.1600961947751128E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.4663571766088535E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.3732030119425568E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2202012387232078E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8508205366947525E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   9.4691373108319520E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.2111123897371427E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.5494002292780622E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   7.4022529344862043E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.1869902980889288E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5206776108102693E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3741837021332817E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.0517609646389605E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5622289373084015E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.7338098781889984E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3697187204181090E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.5596289685262425E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.2373464263083363E-016
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.9958419401076357E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6768175592175137E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.4940179264685695E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6768175592168779E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.0471914827839683E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.0651743098833229E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.3451807699008651E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4727197810533314E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.9246551020060173E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.5770921952755739E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.9499963376314937E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1494035837007922E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.8870874170071212E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.9834944226280666E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5448042833713151E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1976323962347339E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.9090355225914318E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4870392613073514E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8508205366948620E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   6.5737984930157479E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.3732030119424500E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.6905409872389669E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2202012387267764E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.2634207449211694E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.8989261971919140E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3741837021292690E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   8.7690095516293524E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.1869902988617176E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.8275258152762349E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5206776108103349E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.3848679226188411E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.2564213123510815E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.3997946474474794E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5448042833715742E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1976323962331813E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.7342371206986684E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4870392613084150E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8508205366945042E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.8761894230783849E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.3732030119420483E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.1551897455134744E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2202012387270502E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.1842165270330601E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.1631182330887540E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3741837021292823E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.5101263176498187E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.1869902988620246E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.6204244503473707E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5206776108106027E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   8.4262506426598570E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.1284956103105365E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5622289373081533E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1118864763043106E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3697187204170204E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   9.1615619701016146E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.4734671721760562E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.4953005696646124E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6768175592180211E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.0107215520617132E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6768175592162160E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.1740152038513803E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.0554216813942381E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1302141556051969E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4727197810533127E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.5876870809622970E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.6582544080885647E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   5.2706757622202322E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.3508384251866186E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.1497832337227880E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.2238886958155170E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.8208679211533983E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1976323962338850E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5448042837465656E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4870392613071096E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.1491648459564956E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.6774295855169351E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.1697692738439021E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.3732030119429401E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2202012387229730E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8508205366951016E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.9157385337712712E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.5923813995928857E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.5266067128330136E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.4889173565825012E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.1869902980887939E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5206776108101882E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3741837021332632E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.2684858019830888E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   8.7300376527555572E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5448042833716089E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1976323962336285E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.8061863791482594E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4870392613084356E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8508205366947704E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.1802571468700134E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.3732030119422879E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.2377499393602224E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2202012387271949E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.7639326166030845E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.2505144833571406E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3741837021292942E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   9.9805359739631261E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.1869902988619534E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.0929494499560652E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5206776108106067E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.2911415772738340E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1202039925117809E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.0722685146233375E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.7717135168824042E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1976323962335841E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5448042837464425E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4870392613071085E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.3390286568353869E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.2388811264128061E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.5787933314096835E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.3732030119426685E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2202012387229714E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8508205366947855E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.5378402856279138E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.4222448506181574E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.1819301593096472E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.7346649824877772E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.1869902980887126E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5206776108101958E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3741837021332453E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0387379463018743E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5622289373085018E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1307966397576612E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3697187204177783E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.6709922330679795E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.7148182349322876E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.7485578192653898E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6768175592177951E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.5283572661886851E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6768175592170280E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.6275949920712200E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.0658309018306486E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2328781535847378E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4727197810533415E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.6914079354742705E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.1543008915577551E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.6600182911279634E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.1654029153848126E-017
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.65450131 p =  -429.36703397

       valence  contribution :  s =    -0.29118852 p =    -0.20583910
                                d =    -1.87065956
                                ns      0.00145619
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.38776626
                                   band energy per atom :   -2.3662309810

     coulomb  contribution :   0   1424.19736427  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00003288
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.19739716

     ex.-cor. contribution :   0   -130.14146877  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00215249
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13931628

     eff. pot. contribution     :  -2703.13617070
     total double counting contribution                 :  -1409.07808982

   Total contribution of atom  1 = -3309.46585609
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62202160 p =  -429.29844067

       valence  contribution :  s =    -0.27683833 p =    -0.18932144
                                d =    -1.80085227
                                ns      0.00149874
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18597557
                                   band energy per atom :   -2.2655132937

     coulomb  contribution :   0   1423.33764456  1     -0.00011100
                               2      0.00000399  3     -0.00000078
                               4      0.00002713
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33756390

     ex.-cor. contribution :   0   -130.10146438  1     -0.00006561
                               2     -0.00000510  3     -0.00000056
                               4      0.00214254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09939310

     eff. pot. contribution     :  -2702.46904296
     total double counting contribution                 :  -1409.23087216

   Total contribution of atom  2 = -3309.41684773
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom  3 = -3309.41687398
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom  4 = -3309.41687398
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom  5 = -3309.41687398
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62202160 p =  -429.29844067

       valence  contribution :  s =    -0.27683833 p =    -0.18932144
                                d =    -1.80085227
                                ns      0.00149874
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18597557
                                   band energy per atom :   -2.2655132937

     coulomb  contribution :   0   1423.33764456  1     -0.00011100
                               2      0.00000399  3     -0.00000078
                               4      0.00002713
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33756390

     ex.-cor. contribution :   0   -130.10146438  1     -0.00006561
                               2     -0.00000510  3     -0.00000056
                               4      0.00214254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09939310

     eff. pot. contribution     :  -2702.46904296
     total double counting contribution                 :  -1409.23087216

   Total contribution of atom  6 = -3309.41684773
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom  7 = -3309.41687398
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom  8 = -3309.41687398
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62202160 p =  -429.29844067

       valence  contribution :  s =    -0.27683833 p =    -0.18932144
                                d =    -1.80085227
                                ns      0.00149874
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18597557
                                   band energy per atom :   -2.2655132937

     coulomb  contribution :   0   1423.33764456  1     -0.00011100
                               2      0.00000399  3     -0.00000078
                               4      0.00002713
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33756390

     ex.-cor. contribution :   0   -130.10146438  1     -0.00006561
                               2     -0.00000510  3     -0.00000056
                               4      0.00214254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09939310

     eff. pot. contribution     :  -2702.46904296
     total double counting contribution                 :  -1409.23087216

   Total contribution of atom  9 = -3309.41684773
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom 10 = -3309.41687398
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom 11 = -3309.41687398
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62203180 p =  -429.29846145

       valence  contribution :  s =    -0.27684696 p =    -0.18932389
                                d =    -1.80087196
                                ns      0.00149952
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18603654
                                   band energy per atom :   -2.2655432857

     coulomb  contribution :   0   1423.33823283  1     -0.00011122
                               2      0.00000377  3     -0.00000069
                               4      0.00002723
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33815192

     ex.-cor. contribution :   0   -130.10148681  1     -0.00006594
                               2     -0.00000500  3     -0.00000046
                               4      0.00214331
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09941489

     eff. pot. contribution     :  -2702.46957447
     total double counting contribution                 :  -1409.23083744

   Total contribution of atom 12 = -3309.41687398
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.62202160 p =  -429.29844067

       valence  contribution :  s =    -0.27683833 p =    -0.18932144
                                d =    -1.80085227
                                ns      0.00149874
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.18597557
                                   band energy per atom :   -2.2655132937

     coulomb  contribution :   0   1423.33764456  1     -0.00011100
                               2      0.00000399  3     -0.00000078
                               4      0.00002713
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33756390

     ex.-cor. contribution :   0   -130.10146438  1     -0.00006561
                               2     -0.00000510  3     -0.00000056
                               4      0.00214254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09939310

     eff. pot. contribution     :  -2702.46904296
     total double counting contribution                 :  -1409.23087216

   Total contribution of atom 13 = -3309.41684773
                                   sum of band energies :  -29.5526304416
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46823886
                                eV  :  -585355.09836425
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:13:08:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           18
10.11.2023 12:13:08:  >>>>>>>>>>>>>>>>>>>>>  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   1062.6365082513505     
 Born           1   2.3328670080505477E-002
 Born           2   3.6890046142785482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0601350027625100     
 Born           1   2.9359210943858880E-002
 Born           2   6.3564076555567187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9602225185236319     
 Born           1   2.8177217303308414E-002
 Born           2   5.8219787510087129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9600371379223174     
 Born           1   2.8177217303295650E-002
 Born           2   5.8219787521891048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9168529556406826     
 Born           1   2.8177217303311131E-002
 Born           2   5.8219787512399129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9601902239545033     
 Born           1   2.9359210943863880E-002
 Born           2   6.3564076567335781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9202272784508940     
 Born           1   2.8177217303306513E-002
 Born           2   5.8219787506959708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9200418978495692     
 Born           1   2.8177217303298772E-002
 Born           2   5.8219787520245114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9202273618754413     
 Born           1   2.9359210943861253E-002
 Born           2   6.3564076554087386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9602225185237039     
 Born           1   2.8177217303316151E-002
 Born           2   5.8219787503388610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9168529556407181     
 Born           1   2.8177217303308733E-002
 Born           2   5.8219787499706802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9600371379224262     
 Born           1   2.8177217303323867E-002
 Born           2   5.8219787502186250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9601902239545579     
 Born           1   2.9359210943866097E-002
 Born           2   6.3564076557123112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3887519412060     
 Born           1   2.3328670080505477E-002
 Born           2   3.6890046142785482E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4692792220079438     
 Born           1   2.9359210943858880E-002
 Born           2   6.3564076555567187E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9602225185236319     
 Born           1   2.8177217303308414E-002
 Born           2   5.8219787510087129E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9600371379223174     
 Born           1   2.8177217303295650E-002
 Born           2   5.8219787521891048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9168529556406826     
 Born           1   2.8177217303311131E-002
 Born           2   5.8219787512399129E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9601902239545033     
 Born           1   2.9359210943863880E-002
 Born           2   6.3564076567335781E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9202272784508940     
 Born           1   2.8177217303306513E-002
 Born           2   5.8219787506959708E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9200418978495692     
 Born           1   2.8177217303298772E-002
 Born           2   5.8219787520245114E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9202273618754413     
 Born           1   2.9359210943861253E-002
 Born           2   6.3564076554087386E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9602225185237039     
 Born           1   2.8177217303316151E-002
 Born           2   5.8219787503388610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9168529556407181     
 Born           1   2.8177217303308733E-002
 Born           2   5.8219787499706802E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9600371379224262     
 Born           1   2.8177217303323867E-002
 Born           2   5.8219787502186250E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9601902239545579     
 Born           1   2.9359210943866097E-002
 Born           2   6.3564076557123112E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.213253095268627     
 Born           1   2.3143394741456134E-002
 Born           2   3.6523860822949939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9759947840215029     
 Born           1   2.9117056664700231E-002
 Born           2   6.2921588761699390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9531824291225011     
 Born           1   2.7947010299387551E-002
 Born           2   5.7633178164510416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9529973788261028     
 Born           1   2.7947010299384931E-002
 Born           2   5.7633178164575116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9027812014158876     
 Born           1   2.7947010299389390E-002
 Born           2   5.7633178165147575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9531502386231381     
 Born           1   2.9117056664687307E-002
 Born           2   6.2921588774948056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9061475344321668     
 Born           1   2.7947010299377656E-002
 Born           2   5.7633178164200280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9059624841333873     
 Born           1   2.7947010299379890E-002
 Born           2   5.7633178167349169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9061476174186414     
 Born           1   2.9117056664700436E-002
 Born           2   6.2921588762788417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9531824291225766     
 Born           1   2.7947010299383287E-002
 Born           2   5.7633178169684513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9027812014159258     
 Born           1   2.7947010299374193E-002
 Born           2   5.7633178163536606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9529973788262094     
 Born           1   2.7947010299387228E-002
 Born           2   5.7633178160185249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9531502386231914     
 Born           1   2.9117056664696498E-002
 Born           2   6.2921588770781996E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3297611137777     
 Born           1   2.3143394741456134E-002
 Born           2   3.6523860822949939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3811917909835465     
 Born           1   2.9117056664700231E-002
 Born           2   6.2921588761699390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9531824291225011     
 Born           1   2.7947010299387551E-002
 Born           2   5.7633178164510416E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9529973788261028     
 Born           1   2.7947010299384931E-002
 Born           2   5.7633178164575116E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9027812014158876     
 Born           1   2.7947010299389390E-002
 Born           2   5.7633178165147575E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9531502386231381     
 Born           1   2.9117056664687307E-002
 Born           2   6.2921588774948056E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9061475344321668     
 Born           1   2.7947010299377656E-002
 Born           2   5.7633178164200280E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9059624841333873     
 Born           1   2.7947010299379890E-002
 Born           2   5.7633178167349169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9061476174186414     
 Born           1   2.9117056664700436E-002
 Born           2   6.2921588762788417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9531824291225766     
 Born           1   2.7947010299383287E-002
 Born           2   5.7633178169684513E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9027812014159258     
 Born           1   2.7947010299374193E-002
 Born           2   5.7633178163536606E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9529973788262094     
 Born           1   2.7947010299387228E-002
 Born           2   5.7633178160185249E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9531502386231914     
 Born           1   2.9117056664696498E-002
 Born           2   6.2921588770781996E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.731259098312933     
 Born           1   2.2764339339442059E-002
 Born           2   3.5792126881121148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8021390828087078     
 Born           1   2.8618514672314344E-002
 Born           2   6.1613927811581478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9390841354879349     
 Born           1   2.7473615953137742E-002
 Born           2   5.6442220893001338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9388997553458811     
 Born           1   2.7473615953123608E-002
 Born           2   5.6442220903227167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8746015180741358     
 Born           1   2.7473615953136167E-002
 Born           2   5.6442220893389279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9390521510012197     
 Born           1   2.8618514672319392E-002
 Born           2   6.1613927809616023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8779518239521673     
 Born           1   2.7473615953130699E-002
 Born           2   5.6442220905752335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8777674438026688     
 Born           1   2.7473615953116870E-002
 Born           2   5.6442220915369330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8779519062505496     
 Born           1   2.8618514672326529E-002
 Born           2   6.1613927794743954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9390841354880126     
 Born           1   2.7473615953140514E-002
 Born           2   5.6442220893565130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8746015180741704     
 Born           1   2.7473615953139886E-002
 Born           2   5.6442220907142404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9388997553459872     
 Born           1   2.7473615953143824E-002
 Born           2   5.6442220897350128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9390521510012704     
 Born           1   2.8618514672296563E-002
 Born           2   6.1613927807495798E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.7140277499661     
 Born           1   2.2764339339442059E-002
 Born           2   3.5792126881121148E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1992942089724083     
 Born           1   2.8618514672314344E-002
 Born           2   6.1613927811581478E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9390841354879349     
 Born           1   2.7473615953137742E-002
 Born           2   5.6442220893001338E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9388997553458811     
 Born           1   2.7473615953123608E-002
 Born           2   5.6442220903227167E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8746015180741358     
 Born           1   2.7473615953136167E-002
 Born           2   5.6442220893389279E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9390521510012197     
 Born           1   2.8618514672319392E-002
 Born           2   6.1613927809616023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8779518239521673     
 Born           1   2.7473615953130699E-002
 Born           2   5.6442220905752335E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8777674438026688     
 Born           1   2.7473615953116870E-002
 Born           2   5.6442220915369330E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8779519062505496     
 Born           1   2.8618514672326529E-002
 Born           2   6.1613927794743954E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9390841354880126     
 Born           1   2.7473615953140514E-002
 Born           2   5.6442220893565130E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8746015180741704     
 Born           1   2.7473615953139886E-002
 Born           2   5.6442220907142404E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9388997553459872     
 Born           1   2.7473615953143824E-002
 Born           2   5.6442220897350128E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9390521510012704     
 Born           1   2.8618514672296563E-002
 Born           2   6.1613927807495798E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.541793764053232     
 Born           1   2.2625214960825969E-002
 Born           2   3.5532080200017130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7430156789247260     
 Born           1   2.8436701221747431E-002
 Born           2   6.1152766478721855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320992103726047     
 Born           1   2.7300727846231429E-002
 Born           2   5.6021743475543579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9319150684214756     
 Born           1   2.7300727846225552E-002
 Born           2   5.6021743471812717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8606399043342492     
 Born           1   2.7300727846234146E-002
 Born           2   5.6021743469906459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320673969175752     
 Born           1   2.8436701221759671E-002
 Born           2   6.1152766474241566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8639823831546494     
 Born           1   2.7300727846229732E-002
 Born           2   5.6021743470228779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8637982411941474     
 Born           1   2.7300727846216850E-002
 Born           2   5.6021743473620102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8639824652165213     
 Born           1   2.8436701221745690E-002
 Born           2   6.1152766478269810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320992103726811     
 Born           1   2.7300727846226013E-002
 Born           2   5.6021743486714615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8606399043342901     
 Born           1   2.7300727846220403E-002
 Born           2   5.6021743477405987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9319150684215836     
 Born           1   2.7300727846227200E-002
 Born           2   5.6021743473879281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9320673969176276     
 Born           1   2.8436701221764376E-002
 Born           2   6.1152766483533381E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8777570719974     
 Born           1   2.2625214960825969E-002
 Born           2   3.5532080200017130E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1371454490001280     
 Born           1   2.8436701221747431E-002
 Born           2   6.1152766478721855E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9320992103726047     
 Born           1   2.7300727846231429E-002
 Born           2   5.6021743475543579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9319150684214756     
 Born           1   2.7300727846225552E-002
 Born           2   5.6021743471812717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8606399043342492     
 Born           1   2.7300727846234146E-002
 Born           2   5.6021743469906459E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9320673969175752     
 Born           1   2.8436701221759671E-002
 Born           2   6.1152766474241566E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8639823831546494     
 Born           1   2.7300727846229732E-002
 Born           2   5.6021743470228779E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8637982411941474     
 Born           1   2.7300727846216850E-002
 Born           2   5.6021743473620102E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8639824652165213     
 Born           1   2.8436701221745690E-002
 Born           2   6.1152766478269810E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9320992103726811     
 Born           1   2.7300727846226013E-002
 Born           2   5.6021743486714615E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8606399043342901     
 Born           1   2.7300727846220403E-002
 Born           2   5.6021743477405987E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9319150684215836     
 Born           1   2.7300727846227200E-002
 Born           2   5.6021743473879281E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9320673969176276     
 Born           1   2.8436701221764376E-002
 Born           2   6.1152766483533381E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9320992103725678     
 Born           1   2.2631064313404458E-002
 Born           2   3.5575941266003451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7606535036939128     
 Born           1   2.8451583714040482E-002
 Born           2   6.1258000393741004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9235045311375267     
 Born           1   2.7313526870943076E-002
 Born           2   5.6114339044425468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9233203868516702     
 Born           1   2.7313526870938493E-002
 Born           2   5.6114339036126022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8434602020255468     
 Born           1   2.7313526870948165E-002
 Born           2   5.6114339039569916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9234731297257852     
 Born           1   2.8451583714040860E-002
 Born           2   6.1258000401280858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8467934344069610     
 Born           1   2.7313526870956652E-002
 Born           2   5.6114339044488229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8466092901117488     
 Born           1   2.7313526870941334E-002
 Born           2   5.6114339034692714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8467935164554019     
 Born           1   2.8451583714030573E-002
 Born           2   6.1258000392377769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9235045311376009     
 Born           1   2.7313526870943371E-002
 Born           2   5.6114339034494799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8434602020255806     
 Born           1   2.7313526870956957E-002
 Born           2   5.6114339043552895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9233203868517728     
 Born           1   2.7313526870962015E-002
 Born           2   5.6114339038150790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9234731297258318     
 Born           1   2.8451583714039087E-002
 Born           2   6.1258000391733902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.1036520560372     
 Born           1   2.2631064313404458E-002
 Born           2   3.5575941266003451E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1541777995442892     
 Born           1   2.8451583714040482E-002
 Born           2   6.1258000393741004E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9235045311375267     
 Born           1   2.7313526870943076E-002
 Born           2   5.6114339044425468E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9233203868516702     
 Born           1   2.7313526870938493E-002
 Born           2   5.6114339036126022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8434602020255468     
 Born           1   2.7313526870948165E-002
 Born           2   5.6114339039569916E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9234731297257852     
 Born           1   2.8451583714040860E-002
 Born           2   6.1258000401280858E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8467934344069610     
 Born           1   2.7313526870956652E-002
 Born           2   5.6114339044488229E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8466092901117488     
 Born           1   2.7313526870941334E-002
 Born           2   5.6114339034692714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8467935164554019     
 Born           1   2.8451583714030573E-002
 Born           2   6.1258000392377769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9235045311376009     
 Born           1   2.7313526870943371E-002
 Born           2   5.6114339034494799E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8434602020255806     
 Born           1   2.7313526870956957E-002
 Born           2   5.6114339043552895E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9233203868517728     
 Born           1   2.7313526870962015E-002
 Born           2   5.6114339038150790E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9234731297258318     
 Born           1   2.8451583714039087E-002
 Born           2   6.1258000391733902E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5296920150325746     
 Born           1   2.2642769736220324E-002
 Born           2   3.5656931543288862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7928811317092270     
 Born           1   2.8479887149426217E-002
 Born           2   6.1451121776416891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9082241117961143     
 Born           1   2.7338010882661478E-002
 Born           2   5.6284373681679192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9080399659604259     
 Born           1   2.7338010882655899E-002
 Born           2   5.6284373683689168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8129165337695712     
 Born           1   2.7338010882666509E-002
 Born           2   5.6284373688082206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9081934413047863     
 Born           1   2.8479887149425044E-002
 Born           2   6.1451121791572871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8162333251200486     
 Born           1   2.7338010882665000E-002
 Born           2   5.6284373687225503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8160491792750415     
 Born           1   2.7338010882667785E-002
 Born           2   5.6284373680116566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8162334071440318     
 Born           1   2.8479887149421273E-002
 Born           2   6.1451121781731839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9082241117961884     
 Born           1   2.7338010882664826E-002
 Born           2   5.6284373689629024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8129165337696023     
 Born           1   2.7338010882671099E-002
 Born           2   5.6284373682131555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9080399659605298     
 Born           1   2.7338010882673860E-002
 Born           2   5.6284373687097201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9081934413048360     
 Born           1   2.8479887149432784E-002
 Born           2   6.1451121789824555E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1868038590626     
 Born           1   2.2642769736220324E-002
 Born           2   3.5656931543288862E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1853175658127810     
 Born           1   2.8479887149426217E-002
 Born           2   6.1451121776416891E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9082241117961143     
 Born           1   2.7338010882661478E-002
 Born           2   5.6284373681679192E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9080399659604259     
 Born           1   2.7338010882655899E-002
 Born           2   5.6284373683689168E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8129165337695712     
 Born           1   2.7338010882666509E-002
 Born           2   5.6284373688082206E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9081934413047863     
 Born           1   2.8479887149425044E-002
 Born           2   6.1451121791572871E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8162333251200486     
 Born           1   2.7338010882665000E-002
 Born           2   5.6284373687225503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8160491792750415     
 Born           1   2.7338010882667785E-002
 Born           2   5.6284373680116566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8162334071440318     
 Born           1   2.8479887149421273E-002
 Born           2   6.1451121781731839E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9082241117961884     
 Born           1   2.7338010882664826E-002
 Born           2   5.6284373689629024E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8129165337696023     
 Born           1   2.7338010882671099E-002
 Born           2   5.6284373682131555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9080399659605298     
 Born           1   2.7338010882673860E-002
 Born           2   5.6284373687097201E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9081934413048360     
 Born           1   2.8479887149432784E-002
 Born           2   6.1451121789824555E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.2247860649778568     
 Born           1   2.2662357975472114E-002
 Born           2   3.5778653292384655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8405656160519230     
 Born           1   2.8524239933922769E-002
 Born           2   6.1738729619162014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8865605207924032     
 Born           1   2.7376684639554876E-002
 Born           2   5.6537836002086802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8863763784003278     
 Born           1   2.7376684639544836E-002
 Born           2   5.6537836006674502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7696137009297530     
 Born           1   2.7376684639539788E-002
 Born           2   5.6537836005206696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8865308829725471     
 Born           1   2.8524239933927588E-002
 Born           2   6.1738729619573334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7729071792649025     
 Born           1   2.7376684639545065E-002
 Born           2   5.6537836000188371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7727230368635460     
 Born           1   2.7376684639542712E-002
 Born           2   5.6537836007984943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7729072612529277     
 Born           1   2.8524239933925225E-002
 Born           2   6.1738729614762837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8865605207924783     
 Born           1   2.7376684639555990E-002
 Born           2   5.6537836001698489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7696137009297912     
 Born           1   2.7376684639546778E-002
 Born           2   5.6537836005257199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8863763784004308     
 Born           1   2.7376684639553076E-002
 Born           2   5.6537835997865543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8865308829725942     
 Born           1   2.8524239933927217E-002
 Born           2   6.1738729613731191E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2506924144961     
 Born           1   2.2662357975472114E-002
 Born           2   3.5778653292384655E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2314327269830363     
 Born           1   2.8524239933922769E-002
 Born           2   6.1738729619162014E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8865605207924032     
 Born           1   2.7376684639554876E-002
 Born           2   5.6537836002086802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8863763784003278     
 Born           1   2.7376684639544836E-002
 Born           2   5.6537836006674502E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7696137009297530     
 Born           1   2.7376684639539788E-002
 Born           2   5.6537836005206696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8865308829725471     
 Born           1   2.8524239933927588E-002
 Born           2   6.1738729619573334E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7729071792649025     
 Born           1   2.7376684639545065E-002
 Born           2   5.6537836000188371E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7727230368635460     
 Born           1   2.7376684639542712E-002
 Born           2   5.6537836007984943E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7729072612529277     
 Born           1   2.8524239933925225E-002
 Born           2   6.1738729614762837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8865605207924783     
 Born           1   2.7376684639555990E-002
 Born           2   5.6537836001698489E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7696137009297912     
 Born           1   2.7376684639546778E-002
 Born           2   5.6537836005257199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8863763784004308     
 Born           1   2.7376684639553076E-002
 Born           2   5.6537835997865543E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8865308829725942     
 Born           1   2.8524239933927217E-002
 Born           2   6.1738729613731191E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.8996653883905399     
 Born           1   2.2692750571890373E-002
 Born           2   3.5946327257612717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9049713521664522     
 Born           1   2.8588436606279296E-002
 Born           2   6.2130408937999162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589419886940894     
 Born           1   2.7433163049935160E-002
 Born           2   5.6883421914581679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8587578601310173     
 Born           1   2.7433163049935573E-002
 Born           2   5.6883421907817206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7144076890768911     
 Born           1   2.7433163049943948E-002
 Born           2   5.6883421907014998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589136614005284     
 Born           1   2.8588436606272867E-002
 Born           2   6.2130408949173167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7176714394730945     
 Born           1   2.7433163049933908E-002
 Born           2   5.6883421919750112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7174873109007889     
 Born           1   2.7433163049937186E-002
 Born           2   5.6883421906698662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7176715214131928     
 Born           1   2.8588436606275663E-002
 Born           2   6.2130408949294042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589419886941601     
 Born           1   2.7433163049939039E-002
 Born           2   5.6883421913898659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7144076890769240     
 Born           1   2.7433163049945055E-002
 Born           2   5.6883421908367629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8587578601311172     
 Born           1   2.7433163049945680E-002
 Born           2   5.6883421913944358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8589136614005755     
 Born           1   2.8588436606261650E-002
 Born           2   6.2130408943876202E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4703692069036     
 Born           1   2.2692750571890373E-002
 Born           2   3.5946327257612717E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2937863006588772     
 Born           1   2.8588436606279296E-002
 Born           2   6.2130408937999162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8589419886940894     
 Born           1   2.7433163049935160E-002
 Born           2   5.6883421914581679E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8587578601310173     
 Born           1   2.7433163049935573E-002
 Born           2   5.6883421907817206E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7144076890768911     
 Born           1   2.7433163049943948E-002
 Born           2   5.6883421907014998E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8589136614005284     
 Born           1   2.8588436606272867E-002
 Born           2   6.2130408949173167E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7176714394730945     
 Born           1   2.7433163049933908E-002
 Born           2   5.6883421919750112E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7174873109007889     
 Born           1   2.7433163049937186E-002
 Born           2   5.6883421906698662E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7176715214131928     
 Born           1   2.8588436606275663E-002
 Born           2   6.2130408949294042E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8589419886941601     
 Born           1   2.7433163049939039E-002
 Born           2   5.6883421913898659E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7144076890769240     
 Born           1   2.7433163049945055E-002
 Born           2   5.6883421908367629E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8587578601311172     
 Born           1   2.7433163049945680E-002
 Born           2   5.6883421913944358E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8589136614005755     
 Born           1   2.8588436606261650E-002
 Born           2   6.2130408943876202E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.368492746526071     
 Born           1   2.2737760075241281E-002
 Born           2   3.6166847287881375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9877832687247965     
 Born           1   2.8677445970025594E-002
 Born           2   6.2638876380261715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8259048549223458     
 Born           1   2.7512176450402118E-002
 Born           2   5.7332660871527912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257207565259175     
 Born           1   2.7512176450397705E-002
 Born           2   5.7332660878905223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6483705804297655     
 Born           1   2.7512176450398888E-002
 Born           2   5.7332660866640789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258780865520206     
 Born           1   2.8677445970026205E-002
 Born           2   6.2638876375015044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6515987610816802     
 Born           1   2.7512176450400258E-002
 Born           2   5.7332660869200428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6514146626760677     
 Born           1   2.7512176450395397E-002
 Born           2   5.7332660875180595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6515988429615476     
 Born           1   2.8677445970016230E-002
 Born           2   6.2638876389200474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8259048549224164     
 Born           1   2.7512176450401056E-002
 Born           2   5.7332660869753757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6483705804298001     
 Born           1   2.7512176450398534E-002
 Born           2   5.7332660870012136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257207565260152     
 Born           1   2.7512176450410042E-002
 Born           2   5.7332660865552914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258780865520698     
 Born           1   2.8677445970023183E-002
 Born           2   6.2638876368206688E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0665212044064     
 Born           1   2.2737760075241281E-002
 Born           2   3.6166847287881375E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3740555499901292     
 Born           1   2.8677445970025594E-002
 Born           2   6.2638876380261715E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8259048549223458     
 Born           1   2.7512176450402118E-002
 Born           2   5.7332660871527912E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8257207565259175     
 Born           1   2.7512176450397705E-002
 Born           2   5.7332660878905223E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6483705804297655     
 Born           1   2.7512176450398888E-002
 Born           2   5.7332660866640789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8258780865520206     
 Born           1   2.8677445970026205E-002
 Born           2   6.2638876375015044E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6515987610816802     
 Born           1   2.7512176450400258E-002
 Born           2   5.7332660869200428E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6514146626760677     
 Born           1   2.7512176450395397E-002
 Born           2   5.7332660875180595E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6515988429615476     
 Born           1   2.8677445970016230E-002
 Born           2   6.2638876389200474E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8259048549224164     
 Born           1   2.7512176450401056E-002
 Born           2   5.7332660869753757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6483705804298001     
 Born           1   2.7512176450398534E-002
 Born           2   5.7332660870012136E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8257207565260152     
 Born           1   2.7512176450410042E-002
 Born           2   5.7332660865552914E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8258780865520698     
 Born           1   2.8677445970023183E-002
 Born           2   6.2638876368206688E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.565528226236360     
 Born           1   2.2802078187304283E-002
 Born           2   3.6448826575500300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0911188815061612     
 Born           1   2.8797410582985565E-002
 Born           2   6.3280117863259887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880732402729089     
 Born           1   2.7619567392175030E-002
 Born           2   5.7900034863482264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7878891942848316     
 Born           1   2.7619567392177552E-002
 Born           2   5.7900034858922265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5727499210135933     
 Born           1   2.7619567392173371E-002
 Born           2   5.7900034866038751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880482455113214     
 Born           1   2.8797410582979729E-002
 Born           2   6.3280117871584323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5759373578749063     
 Born           1   2.7619567392172299E-002
 Born           2   5.7900034855603407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5757533118776710     
 Born           1   2.7619567392181868E-002
 Born           2   5.7900034859442960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5759374396820665     
 Born           1   2.8797410582990353E-002
 Born           2   6.3280117856818005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880732402729791     
 Born           1   2.7619567392174939E-002
 Born           2   5.7900034862111127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5727499210136271     
 Born           1   2.7619567392176681E-002
 Born           2   5.7900034862647733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7878891942849267     
 Born           1   2.7619567392173052E-002
 Born           2   5.7900034863397723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880482455113729     
 Born           1   2.8797410582992955E-002
 Born           2   6.3280117845472900E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2989592603856     
 Born           1   2.2802078187304283E-002
 Born           2   3.6448826575500300E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4743382126666500     
 Born           1   2.8797410582985565E-002
 Born           2   6.3280117863259887E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7880732402729089     
 Born           1   2.7619567392175030E-002
 Born           2   5.7900034863482264E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7878891942848316     
 Born           1   2.7619567392177552E-002
 Born           2   5.7900034858922265E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5727499210135933     
 Born           1   2.7619567392173371E-002
 Born           2   5.7900034866038751E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7880482455113214     
 Born           1   2.8797410582979729E-002
 Born           2   6.3280117871584323E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5759373578749063     
 Born           1   2.7619567392172299E-002
 Born           2   5.7900034855603407E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5757533118776710     
 Born           1   2.7619567392181868E-002
 Born           2   5.7900034859442960E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5759374396820665     
 Born           1   2.8797410582990353E-002
 Born           2   6.3280117856818005E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7880732402729791     
 Born           1   2.7619567392174939E-002
 Born           2   5.7900034862111127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5727499210136271     
 Born           1   2.7619567392176681E-002
 Born           2   5.7900034862647733E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7878891942849267     
 Born           1   2.7619567392173052E-002
 Born           2   5.7900034863397723E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7880482455113729     
 Born           1   2.8797410582992955E-002
 Born           2   6.3280117845472900E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.461930316376984     
 Born           1   2.2891250107096858E-002
 Born           2   3.6802635449091917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2175169815770674     
 Born           1   2.8955632742094440E-002
 Born           2   6.4073525632582024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461325572294819     
 Born           1   2.7762273932871166E-002
 Born           2   5.8603094513517483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7459485913339061     
 Born           1   2.7762273932873206E-002
 Born           2   5.8603094498302210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4889157705639811     
 Born           1   2.7762273932878303E-002
 Born           2   5.8603094502088163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461095142340421     
 Born           1   2.8955632742103322E-002
 Born           2   6.4073525612755612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4920580237345353     
 Born           1   2.7762273932865369E-002
 Born           2   5.8603094509039661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4918740578297998     
 Born           1   2.7762273932867003E-002
 Born           2   5.8603094509893741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4920581054565085     
 Born           1   2.8955632742090291E-002
 Born           2   6.4073525638725981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461325572295534     
 Born           1   2.7762273932876613E-002
 Born           2   5.8603094503882578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4889157705640130     
 Born           1   2.7762273932868127E-002
 Born           2   5.8603094509107830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7459485913339972     
 Born           1   2.7762273932869917E-002
 Born           2   5.8603094512841002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7461095142340870     
 Born           1   2.8955632742094898E-002
 Born           2   6.4073525610688282E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4588292860597     
 Born           1   2.2891250107096858E-002
 Born           2   3.6802635449091917E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5971324844704258     
 Born           1   2.8955632742094440E-002
 Born           2   6.4073525632582024E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7461325572294819     
 Born           1   2.7762273932871166E-002
 Born           2   5.8603094513517483E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7459485913339061     
 Born           1   2.7762273932873206E-002
 Born           2   5.8603094498302210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4889157705639811     
 Born           1   2.7762273932878303E-002
 Born           2   5.8603094502088163E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7461095142340421     
 Born           1   2.8955632742103322E-002
 Born           2   6.4073525612755612E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4920580237345353     
 Born           1   2.7762273932865369E-002
 Born           2   5.8603094509039661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4918740578297998     
 Born           1   2.7762273932867003E-002
 Born           2   5.8603094509893741E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4920581054565085     
 Born           1   2.8955632742090291E-002
 Born           2   6.4073525638725981E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7461325572295534     
 Born           1   2.7762273932876613E-002
 Born           2   5.8603094503882578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4889157705640130     
 Born           1   2.7762273932868127E-002
 Born           2   5.8603094509107830E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7459485913339972     
 Born           1   2.7762273932869917E-002
 Born           2   5.8603094512841002E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7461095142340870     
 Born           1   2.8955632742094898E-002
 Born           2   6.4073525610688282E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.055821805196494     
 Born           1   2.3011621543942283E-002
 Born           2   3.7240406320434475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3698704060584408     
 Born           1   2.9160530644770016E-002
 Born           2   6.5041994679330089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7436552877611957     
 Born           1   2.7948283855486960E-002
 Born           2   5.9462537090048889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7006105852082527     
 Born           1   2.7948283855472014E-002
 Born           2   5.9462537098275036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4911478620910330     
 Born           1   2.7948283855483692E-002
 Born           2   5.9462537099645921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7474925814153774     
 Born           1   2.9160530644757002E-002
 Born           2   6.5041994682106419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4013839908539065     
 Born           1   2.7948283855480528E-002
 Born           2   5.9462537098755141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4911478620896190     
 Born           1   2.7948283855479716E-002
 Born           2   5.9462537091479697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4013840724780495     
 Born           1   2.9160530644751423E-002
 Born           2   6.5041994683731529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7436552877611819     
 Born           1   2.7948283855476399E-002
 Born           2   5.9462537098387183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4911478620910756     
 Born           1   2.7948283855478553E-002
 Born           2   5.9462537100019754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7006105852083429     
 Born           1   2.7948283855478824E-002
 Born           2   5.9462537096280971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7474925814153686     
 Born           1   2.9160530644760763E-002
 Born           2   6.5041994684480537E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8593578241441     
 Born           1   2.3011621543942283E-002
 Born           2   3.7240406320434475E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7452568583311452     
 Born           1   2.9160530644770016E-002
 Born           2   6.5041994679330089E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7436552877611957     
 Born           1   2.7948283855486960E-002
 Born           2   5.9462537090048889E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7006105852082527     
 Born           1   2.7948283855472014E-002
 Born           2   5.9462537098275036E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4911478620910330     
 Born           1   2.7948283855483692E-002
 Born           2   5.9462537099645921E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7474925814153774     
 Born           1   2.9160530644757002E-002
 Born           2   6.5041994682106419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4013839908539065     
 Born           1   2.7948283855480528E-002
 Born           2   5.9462537098755141E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4911478620896190     
 Born           1   2.7948283855479716E-002
 Born           2   5.9462537091479697E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4013840724780495     
 Born           1   2.9160530644751423E-002
 Born           2   6.5041994683731529E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7436552877611819     
 Born           1   2.7948283855476399E-002
 Born           2   5.9462537098387183E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4911478620910756     
 Born           1   2.7948283855478553E-002
 Born           2   5.9462537100019754E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7006105852083429     
 Born           1   2.7948283855478824E-002
 Born           2   5.9462537096280971E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7474925814153686     
 Born           1   2.9160530644760763E-002
 Born           2   6.5041994684480537E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.374494860513369     
 Born           1   2.3170233638686061E-002
 Born           2   3.7775960997118623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5512403534080219     
 Born           1   2.9421534365352001E-002
 Born           2   6.6211901954124378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7575506785603894     
 Born           1   2.8186530923946591E-002
 Born           2   6.0502176034577002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6525653178042918     
 Born           1   2.8186530923948627E-002
 Born           2   6.0502176035688641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5189979079543496     
 Born           1   2.8186530923949418E-002
 Born           2   6.0502176032328116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7614472373574470     
 Born           1   2.9421534365345250E-002
 Born           2   6.6211901952665584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3052954998283752     
 Born           1   2.8186530923952378E-002
 Born           2   6.0502176031823102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5189979079529223     
 Born           1   2.8186530923939239E-002
 Born           2   6.0502176040784087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3052955813408920     
 Born           1   2.9421534365361979E-002
 Born           2   6.6211901949065843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7575506785603805     
 Born           1   2.8186530923943472E-002
 Born           2   6.0502176031042849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5189979079543932     
 Born           1   2.8186530923958716E-002
 Born           2   6.0502176032252419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6525653178043798     
 Born           1   2.8186530923963112E-002
 Born           2   6.0502176033543080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7614472373574372     
 Born           1   2.9421534365354024E-002
 Born           2   6.6211901946924761E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8246961285535     
 Born           1   2.3170233638686061E-002
 Born           2   3.7775960997118623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9216453810946659     
 Born           1   2.9421534365352001E-002
 Born           2   6.6211901954124378E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7575506785603894     
 Born           1   2.8186530923946591E-002
 Born           2   6.0502176034577002E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6525653178042918     
 Born           1   2.8186530923948627E-002
 Born           2   6.0502176035688641E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5189979079543496     
 Born           1   2.8186530923949418E-002
 Born           2   6.0502176032328116E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7614472373574470     
 Born           1   2.9421534365345250E-002
 Born           2   6.6211901952665584E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3052954998283752     
 Born           1   2.8186530923952378E-002
 Born           2   6.0502176031823102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5189979079529223     
 Born           1   2.8186530923939239E-002
 Born           2   6.0502176040784087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3052955813408920     
 Born           1   2.9421534365361979E-002
 Born           2   6.6211901949065843E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7575506785603805     
 Born           1   2.8186530923943472E-002
 Born           2   6.0502176031042849E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5189979079543932     
 Born           1   2.8186530923958716E-002
 Born           2   6.0502176032252419E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6525653178043798     
 Born           1   2.8186530923963112E-002
 Born           2   6.0502176033543080E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7614472373574372     
 Born           1   2.9421534365354024E-002
 Born           2   6.6211901946924761E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.480747831595487     
 Born           1   2.3374622548052532E-002
 Born           2   3.8424580097735652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7644376469378313     
 Born           1   2.9748868224372525E-002
 Born           2   6.7612827641214192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7763028377489190     
 Born           1   2.8486682415035394E-002
 Born           2   6.1748674761500586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6024144779892211     
 Born           1   2.8486682415026211E-002
 Born           2   6.1748674764310906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5565737027438589     
 Born           1   2.8486682415036862E-002
 Born           2   6.1748674759543601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802708740544477     
 Born           1   2.9748868224375703E-002
 Born           2   6.7612827634655988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2049958839552719     
 Born           1   2.8486682415029402E-002
 Born           2   6.1748674763028471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5565737027424138     
 Born           1   2.8486682415031030E-002
 Born           2   6.1748674764354383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2049959653386955     
 Born           1   2.9748868224368692E-002
 Born           2   6.7612827642810476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7763028377489101     
 Born           1   2.8486682415032646E-002
 Born           2   6.1748674762133435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5565737027439006     
 Born           1   2.8486682415024344E-002
 Born           2   6.1748674765649110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6024144779893037     
 Born           1   2.8486682415033545E-002
 Born           2   6.1748674758784904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802708740544357     
 Born           1   2.9748868224388134E-002
 Born           2   6.7612827624496539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.67594221994761     
 Born           1   2.3374622548052532E-002
 Born           2   3.8424580097735652E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1289013611875225     
 Born           1   2.9748868224372525E-002
 Born           2   6.7612827641214192E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7763028377489190     
 Born           1   2.8486682415035394E-002
 Born           2   6.1748674761500586E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6024144779892211     
 Born           1   2.8486682415026211E-002
 Born           2   6.1748674764310906E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5565737027438589     
 Born           1   2.8486682415036862E-002
 Born           2   6.1748674759543601E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7802708740544477     
 Born           1   2.9748868224375703E-002
 Born           2   6.7612827634655988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2049958839552719     
 Born           1   2.8486682415029402E-002
 Born           2   6.1748674763028471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5565737027424138     
 Born           1   2.8486682415031030E-002
 Born           2   6.1748674764354383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2049959653386955     
 Born           1   2.9748868224368692E-002
 Born           2   6.7612827642810476E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7763028377489101     
 Born           1   2.8486682415032646E-002
 Born           2   6.1748674762133435E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5565737027439006     
 Born           1   2.8486682415024344E-002
 Born           2   6.1748674765649110E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6024144779893037     
 Born           1   2.8486682415033545E-002
 Born           2   6.1748674758784904E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7802708740544357     
 Born           1   2.9748868224388134E-002
 Born           2   6.7612827624496539E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.480241674434019     
 Born           1   2.3632450830429738E-002
 Born           2   3.9202474429599144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0111734627712137     
 Born           1   3.0153128968301083E-002
 Born           2   6.9276774317833355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8007978702847947     
 Born           1   2.8858731985406574E-002
 Born           2   6.3230823662448267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505757259301678     
 Born           1   2.8858731985400204E-002
 Born           2   6.3230823657695680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6056491777142634     
 Born           1   2.8858731985399615E-002
 Born           2   6.3230823672378678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8048513178591210     
 Born           1   3.0153128968294189E-002
 Born           2   6.9276774308481447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1013204145905950     
 Born           1   2.8858731985396020E-002
 Born           2   6.3230823668226441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6056491777127935     
 Born           1   2.8858731985401165E-002
 Born           2   6.3230823662945157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1013204958184737     
 Born           1   3.0153128968297301E-002
 Born           2   6.9276774310869090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8007978702847867     
 Born           1   2.8858731985404829E-002
 Born           2   6.3230823659151831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6056491777143016     
 Born           1   2.8858731985386726E-002
 Born           2   6.3230823670201003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505757259302477     
 Born           1   2.8858731985392877E-002
 Born           2   6.3230823670857041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8048513178591117     
 Born           1   3.0153128968294491E-002
 Born           2   6.9276774315966982E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.71268672646011     
 Born           1   2.3632450830429738E-002
 Born           2   3.9202474429599144E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3684100211250145     
 Born           1   3.0153128968301083E-002
 Born           2   6.9276774317833355E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8007978702847947     
 Born           1   2.8858731985406574E-002
 Born           2   6.3230823662448267E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5505757259301678     
 Born           1   2.8858731985400204E-002
 Born           2   6.3230823657695680E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6056491777142634     
 Born           1   2.8858731985399615E-002
 Born           2   6.3230823672378678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8048513178591210     
 Born           1   3.0153128968294189E-002
 Born           2   6.9276774308481447E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1013204145905950     
 Born           1   2.8858731985396020E-002
 Born           2   6.3230823668226441E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6056491777127935     
 Born           1   2.8858731985401165E-002
 Born           2   6.3230823662945157E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1013204958184737     
 Born           1   3.0153128968297301E-002
 Born           2   6.9276774310869090E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8007978702847867     
 Born           1   2.8858731985404829E-002
 Born           2   6.3230823659151831E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6056491777143016     
 Born           1   2.8858731985386726E-002
 Born           2   6.3230823670201003E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5505757259302477     
 Born           1   2.8858731985392877E-002
 Born           2   6.3230823670857041E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8048513178591117     
 Born           1   3.0153128968294491E-002
 Born           2   6.9276774315966982E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.523672614036144     
 Born           1   2.3950852559800007E-002
 Born           2   4.0125727889958099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2904764126392578     
 Born           1   3.0644511951951014E-002
 Born           2   7.1236474252073099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8318609675393320     
 Born           1   2.9312257862794761E-002
 Born           2   6.4977989580560438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4971488019620214     
 Born           1   2.9312257862785386E-002
 Born           2   6.4977989574160663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6678764405885742     
 Born           1   2.9312257862800069E-002
 Born           2   6.4977989577791236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8360154851952912     
 Born           1   3.0644511951946965E-002
 Born           2   7.1236474236833553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9944685121289982     
 Born           1   2.9312257862798979E-002
 Born           2   6.4977989564921811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6678764405870723     
 Born           1   2.9312257862792689E-002
 Born           2   6.4977989574307627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9944685931561557     
 Born           1   3.0644511951951694E-002
 Born           2   7.1236474253487752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8318609675393236     
 Born           1   2.9312257862796433E-002
 Born           2   6.4977989565576628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6678764405886151     
 Born           1   2.9312257862798473E-002
 Born           2   6.4977989565654162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4971488019620929     
 Born           1   2.9312257862805478E-002
 Born           2   6.4977989563347766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8360154851952797     
 Born           1   3.0644511951937434E-002
 Born           2   7.1236474248462069E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.18750053009865     
 Born           1   2.3950852559800007E-002
 Born           2   4.0125727889958099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6387081925734677     
 Born           1   3.0644511951951014E-002
 Born           2   7.1236474252073099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8318609675393320     
 Born           1   2.9312257862794761E-002
 Born           2   6.4977989580560438E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4971488019620214     
 Born           1   2.9312257862785386E-002
 Born           2   6.4977989574160663E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6678764405885742     
 Born           1   2.9312257862800069E-002
 Born           2   6.4977989577791236E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8360154851952912     
 Born           1   3.0644511951946965E-002
 Born           2   7.1236474236833553E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9944685121289982     
 Born           1   2.9312257862798979E-002
 Born           2   6.4977989564921811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6678764405870723     
 Born           1   2.9312257862792689E-002
 Born           2   6.4977989574307627E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9944685931561557     
 Born           1   3.0644511951951694E-002
 Born           2   7.1236474253487752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8318609675393236     
 Born           1   2.9312257862796433E-002
 Born           2   6.4977989565576628E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6678764405886151     
 Born           1   2.9312257862798473E-002
 Born           2   6.4977989565654162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4971488019620929     
 Born           1   2.9312257862805478E-002
 Born           2   6.4977989563347766E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8360154851952797     
 Born           1   3.0644511951937434E-002
 Born           2   7.1236474248462069E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.790045510505664     
 Born           1   2.4335310642222614E-002
 Born           2   4.1208345535262826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5960236142961506     
 Born           1   3.1231455944041586E-002
 Born           2   7.3522126943934129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8701339397571011     
 Born           1   2.9855129490073393E-002
 Born           2   6.7017144596970572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825223408861117     
 Born           1   2.9855129490064958E-002
 Born           2   6.7017144593287388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7445406481042216     
 Born           1   2.9855129490065389E-002
 Born           2   6.7017144601249105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8744067226475414     
 Born           1   3.1231455944054496E-002
 Born           2   7.3522126922797540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0412805942485877     
 Born           1   2.9855129490068296E-002
 Born           2   6.7017144592458841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7445406481026975     
 Born           1   2.9855129490059151E-002
 Born           2   6.7017144598541513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0410203964471592     
 Born           1   3.1231455944040736E-002
 Born           2   7.3522126949258782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8701339397570935     
 Born           1   2.9855129490070024E-002
 Born           2   6.7017144601053854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7445406481042660     
 Born           1   2.9855129490068164E-002
 Born           2   6.7017144594210790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4825223408858719     
 Born           1   2.9855129490071759E-002
 Born           2   6.7017144598963566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8744067226475303     
 Born           1   3.1231455944062621E-002
 Born           2   7.3522126911484663E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.26987761604903     
 Born           1   2.4335310642222614E-002
 Born           2   4.1208345535262826E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9327707186535337     
 Born           1   3.1231455944041586E-002
 Born           2   7.3522126943934129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8701339397571011     
 Born           1   2.9855129490073393E-002
 Born           2   6.7017144596970572E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4825223408861117     
 Born           1   2.9855129490064958E-002
 Born           2   6.7017144593287388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7445406481042216     
 Born           1   2.9855129490065389E-002
 Born           2   6.7017144601249105E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8744067226475414     
 Born           1   3.1231455944054496E-002
 Born           2   7.3522126922797540E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0412805942485877     
 Born           1   2.9855129490068296E-002
 Born           2   6.7017144592458841E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7445406481026975     
 Born           1   2.9855129490059151E-002
 Born           2   6.7017144598541513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0410203964471592     
 Born           1   3.1231455944040736E-002
 Born           2   7.3522126949258782E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8701339397570935     
 Born           1   2.9855129490070024E-002
 Born           2   6.7017144601053854E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7445406481042660     
 Born           1   2.9855129490068164E-002
 Born           2   6.7017144594210790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4825223408858719     
 Born           1   2.9855129490071759E-002
 Born           2   6.7017144598963566E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8744067226475303     
 Born           1   3.1231455944062621E-002
 Born           2   7.3522126911484663E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.431404956388658     
 Born           1   2.4787810114389831E-002
 Born           2   4.2458870285679201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9123145651085283     
 Born           1   3.1918377665022840E-002
 Born           2   7.6155585733514132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9158759248739701     
 Born           1   3.0491352463371795E-002
 Born           2   6.9367590224606862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5234174348821345     
 Born           1   3.0491352463368492E-002
 Born           2   6.9367590218945009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8361610888906954     
 Born           1   3.0491352463384927E-002
 Born           2   6.9367590222794428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9202851810238006     
 Born           1   3.1918377665001677E-002
 Born           2   7.6155585747383762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1224793481445765     
 Born           1   3.0491352463374678E-002
 Born           2   6.9367590206624881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8361610888891304     
 Born           1   3.0491352463371493E-002
 Born           2   6.9367590220041164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1222161366195751     
 Born           1   3.1918377665019586E-002
 Born           2   7.6155585737996685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9158759248739599     
 Born           1   3.0491352463381628E-002
 Born           2   6.9367590216346027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8361610888907389     
 Born           1   3.0491352463375258E-002
 Born           2   6.9367590211189995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5234174348818841     
 Born           1   3.0491352463375393E-002
 Born           2   6.9367590211481985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9202851810237886     
 Born           1   3.1918377664995765E-002
 Born           2   7.6155585738958996E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.99546517736383     
 Born           1   2.4787810114389831E-002
 Born           2   4.2458870285679201E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2341804046373372     
 Born           1   3.1918377665022840E-002
 Born           2   7.6155585733514132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9158759248739701     
 Born           1   3.0491352463371795E-002
 Born           2   6.9367590224606862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5234174348821345     
 Born           1   3.0491352463368492E-002
 Born           2   6.9367590218945009E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8361610888906954     
 Born           1   3.0491352463384927E-002
 Born           2   6.9367590222794428E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9202851810238006     
 Born           1   3.1918377665001677E-002
 Born           2   7.6155585747383762E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1224793481445765     
 Born           1   3.0491352463374678E-002
 Born           2   6.9367590206624881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8361610888891304     
 Born           1   3.0491352463371493E-002
 Born           2   6.9367590220041164E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1222161366195751     
 Born           1   3.1918377665019586E-002
 Born           2   7.6155585737996685E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9158759248739599     
 Born           1   3.0491352463381628E-002
 Born           2   6.9367590216346027E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8361610888907389     
 Born           1   3.0491352463375258E-002
 Born           2   6.9367590211189995E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5234174348818841     
 Born           1   3.0491352463375393E-002
 Born           2   6.9367590211481985E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9202851810237886     
 Born           1   3.1918377664995765E-002
 Born           2   7.6155585738958996E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.345692566245212     
 Born           1   2.5303961671120249E-002
 Born           2   4.3874881007934067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2108101582547963     
 Born           1   3.2702089978355463E-002
 Born           2   7.9140694635567861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9686552355981157     
 Born           1   3.1217670493104220E-002
 Born           2   7.2032211192629632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5705351053576102     
 Born           1   3.1217670493110711E-002
 Born           2   7.2032211187627991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9418743310913520     
 Born           1   3.1217670493115426E-002
 Born           2   7.2032211185611456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9732191158971060     
 Born           1   3.2702089978359279E-002
 Born           2   7.9140694629995713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161130453268578     
 Born           1   3.1217670493113844E-002
 Born           2   7.2032211170481686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9418743310897373     
 Born           1   3.1217670493104505E-002
 Born           2   7.2032211192299018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2158463265344377     
 Born           1   3.2702089978350932E-002
 Born           2   7.9140694644867687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9686552355981033     
 Born           1   3.1217670493109827E-002
 Born           2   7.2032211183416231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9418743310913884     
 Born           1   3.1217670493104345E-002
 Born           2   7.2032211180994517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5705351053573491     
 Born           1   3.1217670493120676E-002
 Born           2   7.2032211170151112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9732191158970922     
 Born           1   3.2702089978354519E-002
 Born           2   7.9140694637725220E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.19646507285552     
 Born           1   2.5303961671120249E-002
 Born           2   4.3874881007934067E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5133846524399379     
 Born           1   3.2702089978355463E-002
 Born           2   7.9140694635567861E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9686552355981157     
 Born           1   3.1217670493104220E-002
 Born           2   7.2032211192629632E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5705351053576102     
 Born           1   3.1217670493110711E-002
 Born           2   7.2032211187627991E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9418743310913520     
 Born           1   3.1217670493115426E-002
 Born           2   7.2032211185611456E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9732191158971060     
 Born           1   3.2702089978359279E-002
 Born           2   7.9140694629995713E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2161130453268578     
 Born           1   3.1217670493113844E-002
 Born           2   7.2032211170481686E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9418743310897373     
 Born           1   3.1217670493104505E-002
 Born           2   7.2032211192299018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2158463265344377     
 Born           1   3.2702089978350932E-002
 Born           2   7.9140694644867687E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9686552355981033     
 Born           1   3.1217670493109827E-002
 Born           2   7.2032211183416231E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9418743310913884     
 Born           1   3.1217670493104345E-002
 Born           2   7.2032211180994517E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5705351053573491     
 Born           1   3.1217670493120676E-002
 Born           2   7.2032211170151112E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9732191158970922     
 Born           1   3.2702089978354519E-002
 Born           2   7.9140694637725220E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.950528269832567     
 Born           1   2.5868871066975455E-002
 Born           2   4.5434747326733794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4496629550076747     
 Born           1   3.3566564812839497E-002
 Born           2   8.2448477254767926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0269087758012474     
 Born           1   3.2018610307258388E-002
 Born           2   7.4984102044883420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225284056636426     
 Born           1   3.2018610307256973E-002
 Born           2   7.4984102036852572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0585522308747439     
 Born           1   3.2018610307260706E-002
 Born           2   7.4984102039810696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0316434797216445     
 Born           1   3.3566564812844951E-002
 Born           2   8.2448477267915002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3194373078094772     
 Born           1   3.2018610307244774E-002
 Born           2   7.4984102047919972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0585522308730848     
 Born           1   3.2018610307247800E-002
 Born           2   7.4984102047029110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3191667384885202     
 Born           1   3.3566564812844986E-002
 Born           2   8.2448477252590238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0269087758012394     
 Born           1   3.2018610307267117E-002
 Born           2   7.4984102037008914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0585522308747848     
 Born           1   3.2018610307240840E-002
 Born           2   7.4984102037999631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225284056633704     
 Born           1   3.2018610307258027E-002
 Born           2   7.4984102035026247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0316434797216334     
 Born           1   3.3566564812842405E-002
 Born           2   8.2448477264298958E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41334421842851     
 Born           1   2.5868871066975455E-002
 Born           2   4.5434747326733794E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7277673947898959     
 Born           1   3.3566564812839497E-002
 Born           2   8.2448477254767926E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0269087758012474     
 Born           1   3.2018610307258388E-002
 Born           2   7.4984102044883420E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6225284056636426     
 Born           1   3.2018610307256973E-002
 Born           2   7.4984102036852572E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0585522308747439     
 Born           1   3.2018610307260706E-002
 Born           2   7.4984102039810696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0316434797216445     
 Born           1   3.3566564812844951E-002
 Born           2   8.2448477267915002E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3194373078094772     
 Born           1   3.2018610307244774E-002
 Born           2   7.4984102047919972E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0585522308730848     
 Born           1   3.2018610307247800E-002
 Born           2   7.4984102047029110E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3191667384885202     
 Born           1   3.3566564812844986E-002
 Born           2   8.2448477252590238E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0269087758012394     
 Born           1   3.2018610307267117E-002
 Born           2   7.4984102037008914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0585522308747848     
 Born           1   3.2018610307240840E-002
 Born           2   7.4984102037999631E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6225284056633704     
 Born           1   3.2018610307258027E-002
 Born           2   7.4984102035026247E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0316434797216334     
 Born           1   3.3566564812842405E-002
 Born           2   8.2448477264298958E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.458685929057573     
 Born           1   2.6451972211575827E-002
 Born           2   4.7086731781767943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1916169774076444     
 Born           1   3.4476186436893319E-002
 Born           2   8.5996942465008808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0873909488516742     
 Born           1   3.2860119622601797E-002
 Born           2   7.8148381436411819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6765857818373311     
 Born           1   3.2860119622593643E-002
 Born           2   7.8148381440603425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1796986457959484     
 Born           1   3.2860119622619470E-002
 Born           2   7.8148381434417673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0923077268472414     
 Born           1   3.4476186436882474E-002
 Born           2   8.5996942476662964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4267468924526696     
 Born           1   3.2860119622609811E-002
 Born           2   7.8148381442432569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1796986457942360     
 Born           1   3.2860119622603400E-002
 Born           2   7.8148381431929483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4264724230272146     
 Born           1   3.4476186436900119E-002
 Born           2   8.5996942461167140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0873909488516635     
 Born           1   3.2860119622619012E-002
 Born           2   7.8148381435994523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1796986457959848     
 Born           1   3.2860119622619824E-002
 Born           2   7.8148381436323375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6765857818370451     
 Born           1   3.2860119622624764E-002
 Born           2   7.8148381436629892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0923077268472303     
 Born           1   3.4476186436895019E-002
 Born           2   8.5996942471616058E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.80447848010749     
 Born           1   2.6451972211575827E-002
 Born           2   4.7086731781767943E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1916169774076444     
 Born           1   3.4476186436893319E-002
 Born           2   8.5996942465008808E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0873909488516742     
 Born           1   3.2860119622601797E-002
 Born           2   7.8148381436411819E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6765857818373311     
 Born           1   3.2860119622593643E-002
 Born           2   7.8148381440603425E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1796986457959484     
 Born           1   3.2860119622619470E-002
 Born           2   7.8148381434417673E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0923077268472414     
 Born           1   3.4476186436882474E-002
 Born           2   8.5996942476662964E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4267468924526696     
 Born           1   3.2860119622609811E-002
 Born           2   7.8148381442432569E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1796986457942360     
 Born           1   3.2860119622603400E-002
 Born           2   7.8148381431929483E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4264724230272146     
 Born           1   3.4476186436900119E-002
 Born           2   8.5996942461167140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0873909488516635     
 Born           1   3.2860119622619012E-002
 Born           2   7.8148381435994523E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1796986457959848     
 Born           1   3.2860119622619824E-002
 Born           2   7.8148381436323375E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6765857818370451     
 Born           1   3.2860119622624764E-002
 Born           2   7.8148381436629892E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0923077268472303     
 Born           1   3.4476186436895019E-002
 Born           2   8.5996942471616058E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.611613002407680     
 Born           1   2.7002194239843669E-002
 Born           2   4.8737642724735376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0853484074394331     
 Born           1   3.5368978750129426E-002
 Born           2   8.9628709919415032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1446519058774158     
 Born           1   3.3683220625926102E-002
 Born           2   8.1382127283974282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7279722678311695     
 Born           1   3.3683220625922515E-002
 Born           2   8.1382127283742764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2944047451399996     
 Born           1   3.3683220625925485E-002
 Born           2   8.1382127288859345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1497528755705577     
 Born           1   3.5368978750132465E-002
 Born           2   8.9628709921544622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5284548922424532     
 Born           1   3.3683220625905674E-002
 Born           2   8.1382127308770975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2944047451382437     
 Born           1   3.3683220625914646E-002
 Born           2   8.1382127295032697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5281769500625328     
 Born           1   3.5368978750107104E-002
 Born           2   8.9628709915487225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1446519058774061     
 Born           1   3.3683220625922917E-002
 Born           2   8.1382127297374235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2944047451400458     
 Born           1   3.3683220625912461E-002
 Born           2   8.1382127301271440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7279722678308720     
 Born           1   3.3683220625914848E-002
 Born           2   8.1382127302989088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1497528755705479     
 Born           1   3.5368978750121211E-002
 Born           2   8.9628709919305596E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.10422225165075     
 Born           1   2.7002194239843669E-002
 Born           2   4.8737642724735376E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0853484074394331     
 Born           1   3.5368978750129426E-002
 Born           2   8.9628709919415032E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1446519058774158     
 Born           1   3.3683220625926102E-002
 Born           2   8.1382127283974282E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7279722678311695     
 Born           1   3.3683220625922515E-002
 Born           2   8.1382127283742764E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2944047451399996     
 Born           1   3.3683220625925485E-002
 Born           2   8.1382127288859345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1497528755705577     
 Born           1   3.5368978750132465E-002
 Born           2   8.9628709921544622E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5284548922424532     
 Born           1   3.3683220625905674E-002
 Born           2   8.1382127308770975E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2944047451382437     
 Born           1   3.3683220625914646E-002
 Born           2   8.1382127295032697E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5281769500625328     
 Born           1   3.5368978750107104E-002
 Born           2   8.9628709915487225E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1446519058774061     
 Born           1   3.3683220625922917E-002
 Born           2   8.1382127297374235E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2944047451400458     
 Born           1   3.3683220625912461E-002
 Born           2   8.1382127301271440E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7279722678308720     
 Born           1   3.3683220625914848E-002
 Born           2   8.1382127302989088E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1497528755705479     
 Born           1   3.5368978750121211E-002
 Born           2   8.9628709919305596E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.897272556967224     
 Born           1   2.7446860271436269E-002
 Born           2   5.0247297264853529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.001841685770733     
 Born           1   3.6153764337456082E-002
 Born           2   9.3096646501675739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1908929868178806     
 Born           1   3.4401442505358142E-002
 Born           2   8.4461675939808279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7698960715848058     
 Born           1   3.4401442505350002E-002
 Born           2   8.4461675938684070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3870592078571944     
 Born           1   3.4401442505351383E-002
 Born           2   8.4461675940878888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1961662649705724     
 Born           1   3.6153764337434204E-002
 Born           2   9.3096646523457239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6108340964944183     
 Born           1   3.4401442505355512E-002
 Born           2   8.4461675941190922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3870592078553905     
 Born           1   3.4401442505342474E-002
 Born           2   8.4461675944781650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6105537737947877     
 Born           1   3.6153764337454160E-002
 Born           2   9.3096646507698496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1908929868178668     
 Born           1   3.4401442505357024E-002
 Born           2   8.4461675941330079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3870592078572432     
 Born           1   3.4401442505355165E-002
 Born           2   8.4461675940910547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7698960715844949     
 Born           1   3.4401442505349843E-002
 Born           2   8.4461675943662496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1961662649705609     
 Born           1   3.6153764337436493E-002
 Born           2   9.3096646523030537E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.72026256811887     
 Born           1   2.7446860271436269E-002
 Born           2   5.0247297264853529E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.001841685770733     
 Born           1   3.6153764337456082E-002
 Born           2   9.3096646501675739E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1908929868178806     
 Born           1   3.4401442505358142E-002
 Born           2   8.4461675939808279E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7698960715848058     
 Born           1   3.4401442505350002E-002
 Born           2   8.4461675938684070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3870592078571944     
 Born           1   3.4401442505351383E-002
 Born           2   8.4461675940878888E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1961662649705724     
 Born           1   3.6153764337434204E-002
 Born           2   9.3096646523457239E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6108340964944183     
 Born           1   3.4401442505355512E-002
 Born           2   8.4461675941190922E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3870592078553905     
 Born           1   3.4401442505342474E-002
 Born           2   8.4461675944781650E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6105537737947877     
 Born           1   3.6153764337454160E-002
 Born           2   9.3096646507698496E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1908929868178668     
 Born           1   3.4401442505357024E-002
 Born           2   8.4461675941330079E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3870592078572432     
 Born           1   3.4401442505355165E-002
 Born           2   8.4461675940910547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7698960715844949     
 Born           1   3.4401442505349843E-002
 Born           2   8.4461675943662496E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1961662649705609     
 Born           1   3.6153764337436493E-002
 Born           2   9.3096646523030537E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.515538771099543     
 Born           1   2.7699661176402778E-002
 Born           2   5.1439575674541003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.858785384575960     
 Born           1   3.6717888798688599E-002
 Born           2   9.6076373494460152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2167547710103199     
 Born           1   3.4908308027734071E-002
 Born           2   8.7094312417216666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7941851150208237     
 Born           1   3.4908308027722983E-002
 Born           2   8.7094312417103475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4389251888266346     
 Born           1   3.4908308027731587E-002
 Born           2   8.7094312415923891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2221704705246261     
 Born           1   3.6717888798696335E-002
 Born           2   9.6076373498028668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6573985877762922     
 Born           1   3.4908308027723045E-002
 Born           2   8.7094312416796497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4389251888247845     
 Born           1   3.4908308027728881E-002
 Born           2   8.7094312410820632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6571177527940248     
 Born           1   3.6717888798690229E-002
 Born           2   9.6076373494952827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2167547710103030     
 Born           1   3.4908308027745145E-002
 Born           2   8.7094312412230949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4389251888266781     
 Born           1   3.4908308027718896E-002
 Born           2   8.7094312419780005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7941851150204999     
 Born           1   3.4908308027736687E-002
 Born           2   8.7094312414597207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2221704705246155     
 Born           1   3.6717888798707563E-002
 Born           2   9.6076373491030644E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.07214817862496     
 Born           1   2.7699661176402778E-002
 Born           2   5.1439575674541003E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.858785384575960     
 Born           1   3.6717888798688599E-002
 Born           2   9.6076373494460152E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2167547710103199     
 Born           1   3.4908308027734071E-002
 Born           2   8.7094312417216666E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7941851150208237     
 Born           1   3.4908308027722983E-002
 Born           2   8.7094312417103475E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4389251888266346     
 Born           1   3.4908308027731587E-002
 Born           2   8.7094312415923891E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2221704705246261     
 Born           1   3.6717888798696335E-002
 Born           2   9.6076373498028668E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6573985877762922     
 Born           1   3.4908308027723045E-002
 Born           2   8.7094312416796497E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4389251888247845     
 Born           1   3.4908308027728881E-002
 Born           2   8.7094312410820632E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6571177527940248     
 Born           1   3.6717888798690229E-002
 Born           2   9.6076373494952827E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2167547710103030     
 Born           1   3.4908308027745145E-002
 Born           2   8.7094312412230949E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4389251888266781     
 Born           1   3.4908308027718896E-002
 Born           2   8.7094312419780005E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7941851150204999     
 Born           1   3.4908308027736687E-002
 Born           2   8.7094312414597207E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2221704705246155     
 Born           1   3.6717888798707563E-002
 Born           2   9.6076373491030644E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.463638438295462     
 Born           1   2.7681772974208218E-002
 Born           2   5.2139875953587941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.555316684119623     
 Born           1   3.6951463102487411E-002
 Born           2   9.8225410042018178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2134928839608992     
 Born           1   3.5100451625703653E-002
 Born           2   8.8972080760606862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7931739336684993     
 Born           1   3.5100451625697145E-002
 Born           2   8.8972080760782544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4324953942651488     
 Born           1   3.5100451625706637E-002
 Born           2   8.8972080760834463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2190025726966316     
 Born           1   3.6951463102485947E-002
 Born           2   9.8225410037096510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6527289520553365     
 Born           1   3.5100451625699955E-002
 Born           2   8.8972080757908568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4324953942632854     
 Born           1   3.5100451625699136E-002
 Born           2   8.8972080758862842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6524501669145835     
 Born           1   3.6951463102475567E-002
 Born           2   9.8225410050792003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2134928839608814     
 Born           1   3.5100451625705457E-002
 Born           2   8.8972080765871653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4324953942651906     
 Born           1   3.5100451625698921E-002
 Born           2   8.8972080770655627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7931739336681662     
 Born           1   3.5100451625711807E-002
 Born           2   8.8972080763130682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2190025726966200     
 Born           1   3.6951463102481083E-002
 Born           2   9.8225410038524499E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.19033012365128     
 Born           1   2.7681772974208218E-002
 Born           2   5.2139875953587941E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.555316684119623     
 Born           1   3.6951463102487411E-002
 Born           2   9.8225410042018178E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2134928839608992     
 Born           1   3.5100451625703653E-002
 Born           2   8.8972080760606862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7931739336684993     
 Born           1   3.5100451625697145E-002
 Born           2   8.8972080760782544E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4324953942651488     
 Born           1   3.5100451625706637E-002
 Born           2   8.8972080760834463E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2190025726966316     
 Born           1   3.6951463102485947E-002
 Born           2   9.8225410037096510E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6527289520553365     
 Born           1   3.5100451625699955E-002
 Born           2   8.8972080757908568E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4324953942632854     
 Born           1   3.5100451625699136E-002
 Born           2   8.8972080758862842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6524501669145835     
 Born           1   3.6951463102475567E-002
 Born           2   9.8225410050792003E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2134928839608814     
 Born           1   3.5100451625705457E-002
 Born           2   8.8972080765871653E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4324953942651906     
 Born           1   3.5100451625698921E-002
 Born           2   8.8972080770655627E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7931739336681662     
 Born           1   3.5100451625711807E-002
 Born           2   8.8972080763130682E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2190025726966200     
 Born           1   3.6951463102481083E-002
 Born           2   9.8225410038524499E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.780500564507420     
 Born           1   2.7352140253910730E-002
 Born           2   5.2234403579459885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.002956547963633     
 Born           1   3.6785302290311309E-002
 Born           2   9.9287197913461715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1762106729442583     
 Born           1   3.4913580541552983E-002
 Born           2   8.9865869348269012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7625196249417425     
 Born           1   3.4913580541546307E-002
 Born           2   8.9865869342378678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3579632849916106     
 Born           1   3.4913580541559824E-002
 Born           2   8.9865869349237164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1817526846015918     
 Born           1   3.6785302290325082E-002
 Born           2   9.9287197914127781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5881625664804018     
 Born           1   3.4913580541560033E-002
 Born           2   8.9865869352113011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3579632849897445     
 Born           1   3.4913580541546752E-002
 Born           2   8.9865869348918219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5878887304056386     
 Born           1   3.6785302290318858E-002
 Born           2   9.9287197914374600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1762106729442414     
 Born           1   3.4913580541563835E-002
 Born           2   8.9865869345551961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3579632849916496     
 Born           1   3.4913580541550235E-002
 Born           2   8.9865869359248755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7625196249414046     
 Born           1   3.4913580541566069E-002
 Born           2   8.9865869352119489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1817526846015789     
 Born           1   3.6785302290329142E-002
 Born           2   9.9287197911321351E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   785.37362450836292     
 Born           1   2.7352140253910730E-002
 Born           2   5.2234403579459885E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.002956547963633     
 Born           1   3.6785302290311309E-002
 Born           2   9.9287197913461715E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1762106729442583     
 Born           1   3.4913580541552983E-002
 Born           2   8.9865869348269012E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7625196249417425     
 Born           1   3.4913580541546307E-002
 Born           2   8.9865869342378678E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3579632849916106     
 Born           1   3.4913580541559824E-002
 Born           2   8.9865869349237164E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1817526846015918     
 Born           1   3.6785302290325082E-002
 Born           2   9.9287197914127781E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5881625664804018     
 Born           1   3.4913580541560033E-002
 Born           2   8.9865869352113011E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3579632849897445     
 Born           1   3.4913580541546752E-002
 Born           2   8.9865869348918219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5878887304056386     
 Born           1   3.6785302290318858E-002
 Born           2   9.9287197914374600E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1762106729442414     
 Born           1   3.4913580541563835E-002
 Born           2   8.9865869345551961E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3579632849916496     
 Born           1   3.4913580541550235E-002
 Born           2   8.9865869359248755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7625196249414046     
 Born           1   3.4913580541566069E-002
 Born           2   8.9865869352119489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1817526846015789     
 Born           1   3.6785302290329142E-002
 Born           2   9.9287197911321351E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.897098695210488     
 Born           1   2.6731325728648080E-002
 Born           2   5.1722965107715422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.162547720973144     
 Born           1   3.6225006294704556E-002
 Born           2   9.9196126002876268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1065885002747216     
 Born           1   3.4354557891693061E-002
 Born           2   8.9719899155519584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035927435160740     
 Born           1   3.4354557891681903E-002
 Born           2   8.9719899159229047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2186873644874545     
 Born           1   3.4354557891691527E-002
 Born           2   8.9719899157804906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1120989468663574     
 Born           1   3.6225006294695709E-002
 Born           2   9.9196126002982357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666053852665701     
 Born           1   3.4354557891679079E-002
 Born           2   8.9719899155223475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2186873644856160     
 Born           1   3.4354557891682583E-002
 Born           2   8.9719899158474510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4663391592898343     
 Born           1   3.6225006294685717E-002
 Born           2   9.9196126014600302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1065885002747038     
 Born           1   3.4354557891697224E-002
 Born           2   8.9719899150992024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2186873644874998     
 Born           1   3.4354557891680293E-002
 Born           2   8.9719899157003478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035927435157396     
 Born           1   3.4354557891691111E-002
 Born           2   8.9719899162903557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1120989468663485     
 Born           1   3.6225006294697028E-002
 Born           2   9.9196125999163892E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   745.48152657800335     
 Born           1   2.6731325728648080E-002
 Born           2   5.1722965107715422E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.162547720973144     
 Born           1   3.6225006294704556E-002
 Born           2   9.9196126002876268E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1065885002747216     
 Born           1   3.4354557891693061E-002
 Born           2   8.9719899155519584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7035927435160740     
 Born           1   3.4354557891681903E-002
 Born           2   8.9719899159229047E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2186873644874545     
 Born           1   3.4354557891691527E-002
 Born           2   8.9719899157804906E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1120989468663574     
 Born           1   3.6225006294695709E-002
 Born           2   9.9196126002982357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4666053852665701     
 Born           1   3.4354557891679079E-002
 Born           2   8.9719899155223475E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2186873644856160     
 Born           1   3.4354557891682583E-002
 Born           2   8.9719899158474510E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4663391592898343     
 Born           1   3.6225006294685717E-002
 Born           2   9.9196126014600302E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1065885002747038     
 Born           1   3.4354557891697224E-002
 Born           2   8.9719899150992024E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2186873644874998     
 Born           1   3.4354557891680293E-002
 Born           2   8.9719899157003478E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7035927435157396     
 Born           1   3.4354557891691111E-002
 Born           2   8.9719899162903557E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1120989468663485     
 Born           1   3.6225006294697028E-002
 Born           2   9.9196125999163892E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.876601879519249     
 Born           1   2.5901519697487600E-002
 Born           2   5.0729189006988312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.062164590183556     
 Born           1   3.5358123395493039E-002
 Born           2   9.8116883932278847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0131964763674217     
 Born           1   3.3507814773381217E-002
 Born           2   8.8686462421619860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6237727046429749     
 Born           1   3.3507814773365258E-002
 Born           2   8.8686462432004728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0318185120746106     
 Born           1   3.3507814773389689E-002
 Born           2   8.8686462414725757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0186221278623750     
 Born           1   3.5358123395495329E-002
 Born           2   9.8116883935537281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3030953625171424     
 Born           1   3.3507814773368359E-002
 Born           2   8.8686462425693492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0318185120728076     
 Born           1   3.3507814773375576E-002
 Born           2   8.8686462418599652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3028385906420690     
 Born           1   3.5358123395486725E-002
 Born           2   9.8116883938083950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0131964763674048     
 Born           1   3.3507814773392500E-002
 Born           2   8.8686462415483885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0318185120746426     
 Born           1   3.3507814773377782E-002
 Born           2   8.8686462420608218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6237727046426436     
 Born           1   3.3507814773381141E-002
 Born           2   8.8686462426798009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0186221278623653     
 Born           1   3.5358123395491943E-002
 Born           2   9.8116883938571584E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   704.54854963480136     
 Born           1   2.5901519697487600E-002
 Born           2   5.0729189006988312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.062164590183556     
 Born           1   3.5358123395493039E-002
 Born           2   9.8116883932278847E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0131964763674217     
 Born           1   3.3507814773381217E-002
 Born           2   8.8686462421619860E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6237727046429749     
 Born           1   3.3507814773365258E-002
 Born           2   8.8686462432004728E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0318185120746106     
 Born           1   3.3507814773389689E-002
 Born           2   8.8686462414725757E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0186221278623750     
 Born           1   3.5358123395495329E-002
 Born           2   9.8116883935537281E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3030953625171424     
 Born           1   3.3507814773368359E-002
 Born           2   8.8686462425693492E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0318185120728076     
 Born           1   3.3507814773375576E-002
 Born           2   8.8686462418599652E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3028385906420690     
 Born           1   3.5358123395486725E-002
 Born           2   9.8116883938083950E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0131964763674048     
 Born           1   3.3507814773392500E-002
 Born           2   8.8686462415483885E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0318185120746426     
 Born           1   3.3507814773377782E-002
 Born           2   8.8686462420608218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6237727046426436     
 Born           1   3.3507814773381141E-002
 Born           2   8.8686462426798009E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0186221278623653     
 Born           1   3.5358123395491943E-002
 Born           2   9.8116883938571584E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.355552408188856     
 Born           1   2.4981113080173967E-002
 Born           2   4.9459358224588626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787805953854566     
 Born           1   3.4327674996910827E-002
 Born           2   9.6389054798372371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9089793902965124     
 Born           1   3.2509923981002983E-002
 Born           2   8.7075060740484910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5342770503232495     
 Born           1   3.2509923980993977E-002
 Born           2   8.7075060742555031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8232664292255354     
 Born           1   3.2509923981000777E-002
 Born           2   8.7075060741150149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9142871395532142     
 Born           1   3.4327674996903028E-002
 Born           2   9.6389054796861427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1203865844600074     
 Born           1   3.2509923980994337E-002
 Born           2   8.7075060738161383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8232664292237697     
 Born           1   3.2509923980996003E-002
 Born           2   8.7075060741953882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1201399489195856     
 Born           1   3.4327674996915164E-002
 Born           2   9.6389054786851462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9089793902964840     
 Born           1   3.2509923981004621E-002
 Born           2   8.7075060736154579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8232664292255647     
 Born           1   3.2509923980992096E-002
 Born           2   8.7075060737573922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5342770503229133     
 Born           1   3.2509923981004184E-002
 Born           2   8.7075060741981122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9142871395532022     
 Born           1   3.4327674996906282E-002
 Born           2   9.6389054797352801E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   665.89949566847974     
 Born           1   2.4981113080173967E-002
 Born           2   4.9459358224588626E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.787805953854566     
 Born           1   3.4327674996910827E-002
 Born           2   9.6389054798372371E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9089793902965124     
 Born           1   3.2509923981002983E-002
 Born           2   8.7075060740484910E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5342770503232495     
 Born           1   3.2509923980993977E-002
 Born           2   8.7075060742555031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8232664292255354     
 Born           1   3.2509923981000777E-002
 Born           2   8.7075060741150149E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9142871395532142     
 Born           1   3.4327674996903028E-002
 Born           2   9.6389054796861427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1203865844600074     
 Born           1   3.2509923980994337E-002
 Born           2   8.7075060738161383E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8232664292237697     
 Born           1   3.2509923980996003E-002
 Born           2   8.7075060741953882E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1201399489195856     
 Born           1   3.4327674996915164E-002
 Born           2   9.6389054786851462E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9089793902964840     
 Born           1   3.2509923981004621E-002
 Born           2   8.7075060736154579E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8232664292255647     
 Born           1   3.2509923980992096E-002
 Born           2   8.7075060737573922E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5342770503229133     
 Born           1   3.2509923981004184E-002
 Born           2   8.7075060741981122E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9142871395532022     
 Born           1   3.4327674996906282E-002
 Born           2   9.6389054797352801E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.239176924431106     
 Born           1   2.4090732581660588E-002
 Born           2   4.8138540605122502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.434923068473562     
 Born           1   3.3289674147281213E-002
 Born           2   9.4416463918879791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075508033675423     
 Born           1   3.1509219027958356E-002
 Born           2   8.5252064263036546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4469400577880038     
 Born           1   3.1509219027951278E-002
 Born           2   8.5252064273496982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6202815016744925     
 Born           1   3.1509219027963366E-002
 Born           2   8.5252064270533411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8127308060647405     
 Born           1   3.3289674147264130E-002
 Born           2   9.4416463924108885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9424296538077357     
 Born           1   3.1509219027947837E-002
 Born           2   8.5252064274659030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6202815016727881     
 Born           1   3.1509219027953055E-002
 Born           2   8.5252064272760294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9421926524772193     
 Born           1   3.3289674147279645E-002
 Born           2   9.4416463922544842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075508033675134     
 Born           1   3.1509219027962151E-002
 Born           2   8.5252064268233113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6202815016745271     
 Born           1   3.1509219027954199E-002
 Born           2   8.5252064269381392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4469400577876779     
 Born           1   3.1509219027960077E-002
 Born           2   8.5252064272701164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8127308060647302     
 Born           1   3.3289674147278389E-002
 Born           2   9.4416463921407731E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   632.31304342541250     
 Born           1   2.4090732581660588E-002
 Born           2   4.8138540605122502E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.434923068473562     
 Born           1   3.3289674147281213E-002
 Born           2   9.4416463918879791E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8075508033675423     
 Born           1   3.1509219027958356E-002
 Born           2   8.5252064263036546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4469400577880038     
 Born           1   3.1509219027951278E-002
 Born           2   8.5252064273496982E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6202815016744925     
 Born           1   3.1509219027963366E-002
 Born           2   8.5252064270533411E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8127308060647405     
 Born           1   3.3289674147264130E-002
 Born           2   9.4416463924108885E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9424296538077357     
 Born           1   3.1509219027947837E-002
 Born           2   8.5252064274659030E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6202815016727881     
 Born           1   3.1509219027953055E-002
 Born           2   8.5252064272760294E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9421926524772193     
 Born           1   3.3289674147279645E-002
 Born           2   9.4416463922544842E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8075508033675134     
 Born           1   3.1509219027962151E-002
 Born           2   8.5252064268233113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6202815016745271     
 Born           1   3.1509219027954199E-002
 Born           2   8.5252064269381392E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4469400577876779     
 Born           1   3.1509219027960077E-002
 Born           2   8.5252064272701164E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8127308060647302     
 Born           1   3.3289674147278389E-002
 Born           2   9.4416463921407731E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.367785434327672     
 Born           1   2.3329181322799829E-002
 Born           2   4.6960443784569684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.089265094221380     
 Born           1   3.2378810419837194E-002
 Born           2   9.2567577010281308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7203563283107965     
 Born           1   3.0633372954803142E-002
 Born           2   8.3550853643994669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3717349922149391     
 Born           1   3.0633372954793677E-002
 Born           2   8.3550853648296485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4457758436884180     
 Born           1   3.0633372954808856E-002
 Born           2   8.3550853645057458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7254196287398904     
 Born           1   3.2378810419844403E-002
 Born           2   9.2567577010414651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7893744256988979     
 Born           1   3.0633372954801036E-002
 Born           2   8.3550853644288759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4457758436867492     
 Born           1   3.0633372954803190E-002
 Born           2   8.3550853644617218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7891455843007131     
 Born           1   3.2378810419841531E-002
 Born           2   9.2567577007693575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7203563283107766     
 Born           1   3.0633372954810133E-002
 Born           2   8.3550853644877209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4457758436884509     
 Born           1   3.0633372954794395E-002
 Born           2   8.3550853647202796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3717349922146234     
 Born           1   3.0633372954803503E-002
 Born           2   8.3550853644402383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7254196287398758     
 Born           1   3.2378810419837041E-002
 Born           2   9.2567577011313550E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   605.63529978568022     
 Born           1   2.3329181322799829E-002
 Born           2   4.6960443784569684E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.089265094221380     
 Born           1   3.2378810419837194E-002
 Born           2   9.2567577010281308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7203563283107965     
 Born           1   3.0633372954803142E-002
 Born           2   8.3550853643994669E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3717349922149391     
 Born           1   3.0633372954793677E-002
 Born           2   8.3550853648296485E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4457758436884180     
 Born           1   3.0633372954808856E-002
 Born           2   8.3550853645057458E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7254196287398904     
 Born           1   3.2378810419844403E-002
 Born           2   9.2567577010414651E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7893744256988979     
 Born           1   3.0633372954801036E-002
 Born           2   8.3550853644288759E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4457758436867492     
 Born           1   3.0633372954803190E-002
 Born           2   8.3550853644617218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7891455843007131     
 Born           1   3.2378810419841531E-002
 Born           2   9.2567577007693575E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7203563283107766     
 Born           1   3.0633372954810133E-002
 Born           2   8.3550853644877209E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4457758436884509     
 Born           1   3.0633372954794395E-002
 Born           2   8.3550853647202796E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3717349922146234     
 Born           1   3.0633372954803503E-002
 Born           2   8.3550853644402383E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7254196287398758     
 Born           1   3.2378810419837041E-002
 Born           2   9.2567577011313550E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.326875739247615     
 Born           1   2.2765183557696508E-002
 Born           2   4.6065835043631464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.815008594150180     
 Born           1   3.1693170463514476E-002
 Born           2   9.1122952024408403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6555378496880437     
 Born           1   2.9975121769001592E-002
 Born           2   8.2224745557943064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3157717663406392     
 Born           1   2.9975121768992950E-002
 Born           2   8.2224745558667637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3160489507867998     
 Born           1   2.9975121769003164E-002
 Born           2   8.2224745557393143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605112184134176     
 Born           1   3.1693170463516704E-002
 Born           2   9.1122952027971010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6755633313839384     
 Born           1   2.9975121768993945E-002
 Born           2   8.2224745558571522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3160489507851674     
 Born           1   2.9975121768994993E-002
 Born           2   8.2224745558522638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6753404994647578     
 Born           1   3.1693170463516496E-002
 Born           2   9.1122952023752800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6555378496880215     
 Born           1   2.9975121769005918E-002
 Born           2   8.2224745552468738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3160489507868336     
 Born           1   2.9975121768997512E-002
 Born           2   8.2224745562319216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3157717663403288     
 Born           1   2.9975121769004381E-002
 Born           2   8.2224745561783715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605112184134101     
 Born           1   3.1693170463518106E-002
 Born           2   9.1122952027895197E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   586.84448575428621     
 Born           1   2.2765183557696508E-002
 Born           2   4.6065835043631464E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.815008594150180     
 Born           1   3.1693170463514476E-002
 Born           2   9.1122952024408403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6555378496880437     
 Born           1   2.9975121769001592E-002
 Born           2   8.2224745557943064E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3157717663406392     
 Born           1   2.9975121768992950E-002
 Born           2   8.2224745558667637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3160489507867998     
 Born           1   2.9975121769003164E-002
 Born           2   8.2224745557393143E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6605112184134176     
 Born           1   3.1693170463516704E-002
 Born           2   9.1122952027971010E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6755633313839384     
 Born           1   2.9975121768993945E-002
 Born           2   8.2224745558571522E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3160489507851674     
 Born           1   2.9975121768994993E-002
 Born           2   8.2224745558522638E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6753404994647578     
 Born           1   3.1693170463516496E-002
 Born           2   9.1122952023752800E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6555378496880215     
 Born           1   2.9975121769005918E-002
 Born           2   8.2224745552468738E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3160489507868336     
 Born           1   2.9975121768997512E-002
 Born           2   8.2224745562319216E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3157717663403288     
 Born           1   2.9975121769004381E-002
 Born           2   8.2224745561783715E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6605112184134101     
 Born           1   3.1693170463518106E-002
 Born           2   9.1122952027895197E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   21.425502099052199     
 Born           1   2.2439950545541341E-002
 Born           2   4.5542674999837605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.651354572169438     
 Born           1   3.1294038641241945E-002
 Born           2   9.0264797001127518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6180713082814595     
 Born           1   2.9592269201080726E-002
 Born           2   8.1437972368805211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2834047573221490     
 Born           1   2.9592269201071879E-002
 Born           2   8.1437972367903535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2410628297422646     
 Born           1   2.9592269201081541E-002
 Born           2   8.1437972369266336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6229916409978871     
 Born           1   3.1294038641240307E-002
 Born           2   9.0264797001958667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6097669926483524     
 Born           1   2.9592269201069537E-002
 Born           2   8.1437972366481116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2410628297406525     
 Born           1   2.9592269201076819E-002
 Born           2   8.1437972365492757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6095476156317101     
 Born           1   3.1294038641246941E-002
 Born           2   9.0264796997115076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6180713082814404     
 Born           1   2.9592269201081503E-002
 Born           2   8.1437972370732543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2410628297422930     
 Born           1   2.9592269201072153E-002
 Born           2   8.1437972369540626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2834047573218319     
 Born           1   2.9592269201083439E-002
 Born           2   8.1437972368126650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6229916409978733     
 Born           1   3.1294038641239252E-002
 Born           2   9.0264796997584752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   576.33522468845604     
 Born           1   2.2439950545541341E-002
 Born           2   4.5542674999837605E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.651354572169438     
 Born           1   3.1294038641241945E-002
 Born           2   9.0264797001127518E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6180713082814595     
 Born           1   2.9592269201080726E-002
 Born           2   8.1437972368805211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2834047573221490     
 Born           1   2.9592269201071879E-002
 Born           2   8.1437972367903535E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2410628297422646     
 Born           1   2.9592269201081541E-002
 Born           2   8.1437972369266336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6229916409978871     
 Born           1   3.1294038641240307E-002
 Born           2   9.0264797001958667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6097669926483524     
 Born           1   2.9592269201069537E-002
 Born           2   8.1437972366481116E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2410628297406525     
 Born           1   2.9592269201076819E-002
 Born           2   8.1437972365492757E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6095476156317101     
 Born           1   3.1294038641246941E-002
 Born           2   9.0264796997115076E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6180713082814404     
 Born           1   2.9592269201081503E-002
 Born           2   8.1437972370732543E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2410628297422930     
 Born           1   2.9592269201072153E-002
 Born           2   8.1437972369540626E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2834047573218319     
 Born           1   2.9592269201083439E-002
 Born           2   8.1437972368126650E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6229916409978733     
 Born           1   3.1294038641239252E-002
 Born           2   9.0264796997584752E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.894259124719952     
 Born           1   2.1164843843689347E-002
 Born           2   4.3448352583965233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9813357756284820     
 Born           1   2.9706213823446993E-002
 Born           2   8.6749325631215235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4706043713968620     
 Born           1   2.8071194415969555E-002
 Born           2   7.8220574963028204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1558953407508272     
 Born           1   2.8071194415965603E-002
 Born           2   7.8220574963277177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9459138643335780     
 Born           1   2.8071194415966162E-002
 Born           2   7.8220574965467144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4753096209263141     
 Born           1   2.9706213823443607E-002
 Born           2   8.6749325634551339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3507293427474831     
 Born           1   2.8071194415961082E-002
 Born           2   7.8220574964851087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9459138643320397     
 Born           1   2.8071194415958824E-002
 Born           2   7.8220574966040619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3505234515254223     
 Born           1   2.9706213823450817E-002
 Born           2   8.6749325632751672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4706043713968295     
 Born           1   2.8071194415965596E-002
 Born           2   7.8220574966441449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9459138643336003     
 Born           1   2.8071194415960499E-002
 Born           2   7.8220574963461099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1558953407505292     
 Born           1   2.8071194415968722E-002
 Born           2   7.8220574960979157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4753096209263012     
 Born           1   2.9706213823450428E-002
 Born           2   8.6749325629450629E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   537.14739521798253     
 Born           1   2.1164843843689347E-002
 Born           2   4.3448352583965233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9813357756284820     
 Born           1   2.9706213823446993E-002
 Born           2   8.6749325631215235E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4706043713968620     
 Born           1   2.8071194415969555E-002
 Born           2   7.8220574963028204E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1558953407508272     
 Born           1   2.8071194415965603E-002
 Born           2   7.8220574963277177E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9459138643335780     
 Born           1   2.8071194415966162E-002
 Born           2   7.8220574965467144E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4753096209263141     
 Born           1   2.9706213823443607E-002
 Born           2   8.6749325634551339E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3507293427474831     
 Born           1   2.8071194415961082E-002
 Born           2   7.8220574964851087E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9459138643320397     
 Born           1   2.8071194415958824E-002
 Born           2   7.8220574966040619E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3505234515254223     
 Born           1   2.9706213823450817E-002
 Born           2   8.6749325632751672E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4706043713968295     
 Born           1   2.8071194415965596E-002
 Born           2   7.8220574966441449E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9459138643336003     
 Born           1   2.8071194415960499E-002
 Born           2   7.8220574963461099E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1558953407505292     
 Born           1   2.8071194415968722E-002
 Born           2   7.8220574960979157E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4753096209263012     
 Born           1   2.9706213823450428E-002
 Born           2   8.6749325629450629E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.35789501221782     
 Born           1   1.6870448344308207E-002
 Born           2   3.6027867540320424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5921813966485523     
 Born           1   2.4155144952604006E-002
 Born           2   7.3606912095755002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9686524120622770     
 Born           1   2.2770399120012941E-002
 Born           2   6.6238275053826840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7208733356866286     
 Born           1   2.2770399120005762E-002
 Born           2   6.6238275052066855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9412218154009446     
 Born           1   2.2770399120011268E-002
 Born           2   6.6238275051915487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9725695600455837     
 Born           1   2.4155144952607666E-002
 Born           2   7.3606912098570431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4684365503244319     
 Born           1   2.2770399120007539E-002
 Born           2   6.6238275051294171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9412218153996799     
 Born           1   2.2770399120001797E-002
 Born           2   6.6238275052334992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4682755646061962     
 Born           1   2.4155144952608128E-002
 Born           2   7.3606912094185538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9686524120622582     
 Born           1   2.2770399120010026E-002
 Born           2   6.6238275053193626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9412218154009642     
 Born           1   2.2770399120005603E-002
 Born           2   6.6238275053100154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7208733356863686     
 Born           1   2.2770399120011824E-002
 Born           2   6.6238275053172931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9725695600455764     
 Born           1   2.4155144952600693E-002
 Born           2   7.3606912103471811E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.40235436416026     
 Born           1   1.6870448344308207E-002
 Born           2   3.6027867540320424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5921813966485523     
 Born           1   2.4155144952604006E-002
 Born           2   7.3606912095755002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9686524120622770     
 Born           1   2.2770399120012941E-002
 Born           2   6.6238275053826840E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7208733356866286     
 Born           1   2.2770399120005762E-002
 Born           2   6.6238275052066855E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9412218154009446     
 Born           1   2.2770399120011268E-002
 Born           2   6.6238275051915487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9725695600455837     
 Born           1   2.4155144952607666E-002
 Born           2   7.3606912098570431E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4684365503244319     
 Born           1   2.2770399120007539E-002
 Born           2   6.6238275051294171E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9412218153996799     
 Born           1   2.2770399120001797E-002
 Born           2   6.6238275052334992E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4682755646061962     
 Born           1   2.4155144952608128E-002
 Born           2   7.3606912094185538E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9686524120622582     
 Born           1   2.2770399120010026E-002
 Born           2   6.6238275053193626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9412218154009642     
 Born           1   2.2770399120005603E-002
 Born           2   6.6238275053100154E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7208733356863686     
 Born           1   2.2770399120011824E-002
 Born           2   6.6238275053172931E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9725695600455764     
 Born           1   2.4155144952600693E-002
 Born           2   7.3606912103471811E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.285097878920695     
 Born           1   1.3012100906530126E-002
 Born           2   2.9004796413863787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5112952247742211     
 Born           1   1.8974129871699764E-002
 Born           2   6.0560816075597523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5135493332814280     
 Born           1   1.7839160223914245E-002
 Born           2   5.4382184610898016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3254040299610643     
 Born           1   1.7839160223910404E-002
 Born           2   5.4382184609577058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0302415469454718     
 Born           1   1.7839160223915903E-002
 Born           2   5.4382184607553835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5166924038048479     
 Born           1   1.8974129871701821E-002
 Born           2   6.0560816076084879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6679009528860624     
 Born           1   1.7839160223911306E-002
 Born           2   5.4382184605921148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0302415469444730     
 Born           1   1.7839160223908909E-002
 Born           2   5.4382184610282900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6677796090156556     
 Born           1   1.8974129871695052E-002
 Born           2   6.0560816081836334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5135493332814107     
 Born           1   1.7839160223912565E-002
 Born           2   5.4382184610683052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0302415469454864     
 Born           1   1.7839160223911212E-002
 Born           2   5.4382184606196163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3254040299608592     
 Born           1   1.7839160223916094E-002
 Born           2   5.4382184608024019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5166924038048402     
 Born           1   1.8974129871700610E-002
 Born           2   6.0560816075260336E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.15503254343326     
 Born           1   1.3012100906530126E-002
 Born           2   2.9004796413863787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5112952247742211     
 Born           1   1.8974129871699764E-002
 Born           2   6.0560816075597523E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5135493332814280     
 Born           1   1.7839160223914245E-002
 Born           2   5.4382184610898016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3254040299610643     
 Born           1   1.7839160223910404E-002
 Born           2   5.4382184609577058E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0302415469454718     
 Born           1   1.7839160223915903E-002
 Born           2   5.4382184607553835E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5166924038048479     
 Born           1   1.8974129871701821E-002
 Born           2   6.0560816076084879E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6679009528860624     
 Born           1   1.7839160223911306E-002
 Born           2   5.4382184605921148E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0302415469444730     
 Born           1   1.7839160223908909E-002
 Born           2   5.4382184610282900E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6677796090156556     
 Born           1   1.8974129871695052E-002
 Born           2   6.0560816081836334E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5135493332814107     
 Born           1   1.7839160223912565E-002
 Born           2   5.4382184610683052E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0302415469454864     
 Born           1   1.7839160223911212E-002
 Born           2   5.4382184606196163E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3254040299608592     
 Born           1   1.7839160223916094E-002
 Born           2   5.4382184608024019E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5166924038048402     
 Born           1   1.8974129871700610E-002
 Born           2   6.0560816075260336E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.172146741834680     
 Born           1   1.2491237040754886E-002
 Born           2   2.8490582316509956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6684531814703156     
 Born           1   1.8427625081411859E-002
 Born           2   6.0024209989866966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4502669266369606     
 Born           1   1.7299302316262359E-002
 Born           2   5.3859602562470400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2716064097926814     
 Born           1   1.7299302316258060E-002
 Born           2   5.3859602567441372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9036433138187738     
 Born           1   1.7299302316264583E-002
 Born           2   5.3859602562946446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4533765769138727     
 Born           1   1.8427625081407484E-002
 Born           2   6.0024209992933666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5571368078968364     
 Born           1   1.7299302316255424E-002
 Born           2   5.3859602564956746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9036433138178017     
 Born           1   1.7299302316256593E-002
 Born           2   5.3859602567716529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5570224365351479     
 Born           1   1.8427625081410541E-002
 Born           2   6.0024209994360584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4502669266369419     
 Born           1   1.7299302316264739E-002
 Born           2   5.3859602563956631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9036433138187943     
 Born           1   1.7299302316258307E-002
 Born           2   5.3859602564806300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2716064097924795     
 Born           1   1.7299302316263063E-002
 Born           2   5.3859602561873397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4533765769138640     
 Born           1   1.8427625081409705E-002
 Born           2   6.0024209993399080E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.81418664249037     
 Born           1   1.2491237040754886E-002
 Born           2   2.8490582316509956E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6684531814703156     
 Born           1   1.8427625081411859E-002
 Born           2   6.0024209989866966E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4502669266369606     
 Born           1   1.7299302316262359E-002
 Born           2   5.3859602562470400E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2716064097926814     
 Born           1   1.7299302316258060E-002
 Born           2   5.3859602567441372E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9036433138187738     
 Born           1   1.7299302316264583E-002
 Born           2   5.3859602562946446E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4533765769138727     
 Born           1   1.8427625081407484E-002
 Born           2   6.0024209992933666E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5571368078968364     
 Born           1   1.7299302316255424E-002
 Born           2   5.3859602564956746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9036433138178017     
 Born           1   1.7299302316256593E-002
 Born           2   5.3859602567716529E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5570224365351479     
 Born           1   1.8427625081410541E-002
 Born           2   6.0024209994360584E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4502669266369419     
 Born           1   1.7299302316264739E-002
 Born           2   5.3859602563956631E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9036433138187943     
 Born           1   1.7299302316258307E-002
 Born           2   5.3859602564806300E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2716064097924795     
 Born           1   1.7299302316263063E-002
 Born           2   5.3859602561873397E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4533765769138640     
 Born           1   1.8427625081409705E-002
 Born           2   6.0024209993399080E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.052437004794697     
 Born           1   1.3045066028215001E-002
 Born           2   3.0488476754704363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9354161452859744     
 Born           1   1.9540878633965673E-002
 Born           2   6.4750932913459837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5125281086076605     
 Born           1   1.8313762852887633E-002
 Born           2   5.8074624733712347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3285249237205727     
 Born           1   1.8313762852882293E-002
 Born           2   5.8074624736505516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0284458181318565     
 Born           1   1.8313762852890648E-002
 Born           2   5.8074624729173754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5159178747374211     
 Born           1   1.9540878633969562E-002
 Born           2   6.4750932910017007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6679800366207242     
 Born           1   1.8313762852879757E-002
 Born           2   5.8074624737883977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0284458181308054     
 Born           1   1.8313762852879473E-002
 Born           2   5.8074624737428375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6678636473238986     
 Born           1   1.9540878633965537E-002
 Born           2   6.4750932914965238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5125281086076434     
 Born           1   1.8313762852889159E-002
 Born           2   5.8074624736231321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0284458181318783     
 Born           1   1.8313762852880212E-002
 Born           2   5.8074624739974983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3285249237203414     
 Born           1   1.8313762852887785E-002
 Born           2   5.8074624733291059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5159178747374182     
 Born           1   1.9540878633970169E-002
 Born           2   6.4750932908467249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.62043287702966     
 Born           1   1.3045066028215001E-002
 Born           2   3.0488476754704363E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9354161452859744     
 Born           1   1.9540878633965673E-002
 Born           2   6.4750932913459837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5125281086076605     
 Born           1   1.8313762852887633E-002
 Born           2   5.8074624733712347E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3285249237205727     
 Born           1   1.8313762852882293E-002
 Born           2   5.8074624736505516E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0284458181318565     
 Born           1   1.8313762852890648E-002
 Born           2   5.8074624729173754E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5159178747374211     
 Born           1   1.9540878633969562E-002
 Born           2   6.4750932910017007E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6679800366207242     
 Born           1   1.8313762852879757E-002
 Born           2   5.8074624737883977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0284458181308054     
 Born           1   1.8313762852879473E-002
 Born           2   5.8074624737428375E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6678636473238986     
 Born           1   1.9540878633965537E-002
 Born           2   6.4750932914965238E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5125281086076434     
 Born           1   1.8313762852889159E-002
 Born           2   5.8074624736231321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0284458181318783     
 Born           1   1.8313762852880212E-002
 Born           2   5.8074624739974983E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3285249237203414     
 Born           1   1.8313762852887785E-002
 Born           2   5.8074624733291059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5159178747374182     
 Born           1   1.9540878633970169E-002
 Born           2   6.4750932908467249E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.421712045554067     
 Born           1   1.3653774701927723E-002
 Born           2   3.2626425615312819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4236279391155691     
 Born           1   2.0758394394056006E-002
 Born           2   6.9828807470600227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5819628769801337     
 Born           1   1.9425279749910419E-002
 Born           2   6.2604884021416832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3918603949258141     
 Born           1   1.9425279749905801E-002
 Born           2   6.2604884020933251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1676191926636537     
 Born           1   1.9425279749909465E-002
 Born           2   6.2604884017378843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5856564484796516     
 Born           1   2.0758394394052963E-002
 Born           2   6.9828807472274994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7915306747384925     
 Born           1   1.9425279749902678E-002
 Born           2   6.2604884015441902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1676191926625097     
 Born           1   1.9425279749903664E-002
 Born           2   6.2604884012515383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7914118638596017     
 Born           1   2.0758394394052609E-002
 Born           2   6.9828807473346145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5819628769801080     
 Born           1   1.9425279749908791E-002
 Born           2   6.2604884014358391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1676191926636736     
 Born           1   1.9425279749905648E-002
 Born           2   6.2604884020563226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3918603949255561     
 Born           1   1.9425279749907584E-002
 Born           2   6.2604884016334350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5856564484796445     
 Born           1   2.0758394394051367E-002
 Born           2   6.9828807476731363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.48035790583890     
 Born           1   1.3653774701927723E-002
 Born           2   3.2626425615312819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4236279391155691     
 Born           1   2.0758394394056006E-002
 Born           2   6.9828807470600227E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5819628769801337     
 Born           1   1.9425279749910419E-002
 Born           2   6.2604884021416832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3918603949258141     
 Born           1   1.9425279749905801E-002
 Born           2   6.2604884020933251E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1676191926636537     
 Born           1   1.9425279749909465E-002
 Born           2   6.2604884017378843E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5856564484796516     
 Born           1   2.0758394394052963E-002
 Born           2   6.9828807472274994E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7915306747384925     
 Born           1   1.9425279749902678E-002
 Born           2   6.2604884015441902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1676191926625097     
 Born           1   1.9425279749903664E-002
 Born           2   6.2604884012515383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7914118638596017     
 Born           1   2.0758394394052609E-002
 Born           2   6.9828807473346145E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5819628769801080     
 Born           1   1.9425279749908791E-002
 Born           2   6.2604884014358391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1676191926636736     
 Born           1   1.9425279749905648E-002
 Born           2   6.2604884020563226E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3918603949255561     
 Born           1   1.9425279749907584E-002
 Born           2   6.2604884016334350E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5856564484796445     
 Born           1   2.0758394394051367E-002
 Born           2   6.9828807476731363E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.530297108912990     
 Born           1   1.4287447472071786E-002
 Born           2   3.4799468549798363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.086218940234492     
 Born           1   2.2022940312068119E-002
 Born           2   7.5021655402518673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6553838487182406     
 Born           1   2.0581642554059705E-002
 Born           2   6.7239542127039533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4586922344963313     
 Born           1   2.0581642554055441E-002
 Born           2   6.7239542122712266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147738731800533     
 Born           1   2.0581642554063369E-002
 Born           2   6.7239542120343230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6593901190415035     
 Born           1   2.2022940312064688E-002
 Born           2   7.5021655401922132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9221113125819413     
 Born           1   2.0581642554053699E-002
 Born           2   6.7239542120462207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147738731788512     
 Born           1   2.0581642554052051E-002
 Born           2   6.7239542127915460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9219897705365168     
 Born           1   2.2022940312073611E-002
 Born           2   7.5021655397756112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6553838487182146     
 Born           1   2.0581642554055597E-002
 Born           2   6.7239542131045999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147738731800707     
 Born           1   2.0581642554049283E-002
 Born           2   6.7239542130165031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4586922344960433     
 Born           1   2.0581642554058144E-002
 Born           2   6.7239542125342648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6593901190414906     
 Born           1   2.2022940312072751E-002
 Born           2   7.5021655400453783E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.65914947761672     
 Born           1   1.4287447472071786E-002
 Born           2   3.4799468549798363E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.086218940234492     
 Born           1   2.2022940312068119E-002
 Born           2   7.5021655402518673E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6553838487182406     
 Born           1   2.0581642554059705E-002
 Born           2   6.7239542127039533E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4586922344963313     
 Born           1   2.0581642554055441E-002
 Born           2   6.7239542122712266E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3147738731800533     
 Born           1   2.0581642554063369E-002
 Born           2   6.7239542120343230E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6593901190415035     
 Born           1   2.2022940312064688E-002
 Born           2   7.5021655401922132E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9221113125819413     
 Born           1   2.0581642554053699E-002
 Born           2   6.7239542120462207E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3147738731788512     
 Born           1   2.0581642554052051E-002
 Born           2   6.7239542127915460E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9219897705365168     
 Born           1   2.2022940312073611E-002
 Born           2   7.5021655397756112E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6553838487182146     
 Born           1   2.0581642554055597E-002
 Born           2   6.7239542131045999E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3147738731800707     
 Born           1   2.0581642554049283E-002
 Born           2   6.7239542130165031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4586922344960433     
 Born           1   2.0581642554058144E-002
 Born           2   6.7239542125342648E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6593901190414906     
 Born           1   2.2022940312072751E-002
 Born           2   7.5021655400453783E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.031389054013026     
 Born           1   1.4890233231911335E-002
 Born           2   3.6824619378680701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.790508672854417     
 Born           1   2.3226317987167670E-002
 Born           2   7.9899761768818139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7263686274947596     
 Born           1   2.1683637308082183E-002
 Born           2   7.1594690972792485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5231844479582699     
 Born           1   2.1683637308078388E-002
 Born           2   7.1594690970641766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4570382811720854     
 Born           1   2.1683637308081670E-002
 Born           2   7.1594690973776764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7306697089216900     
 Born           1   2.3226317987163340E-002
 Born           2   7.9899761773222561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0483041252121192     
 Born           1   2.1683637308076480E-002
 Born           2   7.1594690969625408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4570382811707905     
 Born           1   2.1683637308069215E-002
 Born           2   7.1594690978729874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0481797928315535     
 Born           1   2.3226317987166237E-002
 Born           2   7.9899761765934540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7263686274947379     
 Born           1   2.1683637308083332E-002
 Born           2   7.1594690968471844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4570382811721112     
 Born           1   2.1683637308072219E-002
 Born           2   7.1594690977154691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5231844479579546     
 Born           1   2.1683637308086874E-002
 Born           2   7.1594690965686082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7306697089216887     
 Born           1   2.3226317987168635E-002
 Born           2   7.9899761764860638E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.38482733271633     
 Born           1   1.4890233231911335E-002
 Born           2   3.6824619378680701E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.790508672854417     
 Born           1   2.3226317987167670E-002
 Born           2   7.9899761768818139E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7263686274947596     
 Born           1   2.1683637308082183E-002
 Born           2   7.1594690972792485E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5231844479582699     
 Born           1   2.1683637308078388E-002
 Born           2   7.1594690970641766E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4570382811720854     
 Born           1   2.1683637308081670E-002
 Born           2   7.1594690973776764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7306697089216900     
 Born           1   2.3226317987163340E-002
 Born           2   7.9899761773222561E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0483041252121192     
 Born           1   2.1683637308076480E-002
 Born           2   7.1594690969625408E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4570382811707905     
 Born           1   2.1683637308069215E-002
 Born           2   7.1594690978729874E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0481797928315535     
 Born           1   2.3226317987166237E-002
 Born           2   7.9899761765934540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7263686274947379     
 Born           1   2.1683637308083332E-002
 Born           2   7.1594690968471844E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4570382811721112     
 Born           1   2.1683637308072219E-002
 Born           2   7.1594690977154691E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5231844479579546     
 Born           1   2.1683637308086874E-002
 Born           2   7.1594690965686082E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7306697089216887     
 Born           1   2.3226317987168635E-002
 Born           2   7.9899761764860638E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.202102733976403     
 Born           1   1.5380083171791103E-002
 Born           2   3.8442693472107628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.295543127171230     
 Born           1   2.4206833560648927E-002
 Born           2   8.3833212860100851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7850028341360500     
 Born           1   2.2582609186931283E-002
 Born           2   7.5107335757304634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5763662799252314     
 Born           1   2.2582609186925128E-002
 Born           2   7.5107335756338501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5745447039463878     
 Born           1   2.2582609186928261E-002
 Born           2   7.5107335762878720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7895418917473680     
 Born           1   2.4206833560645902E-002
 Born           2   8.3833212869413443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1525004187165604     
 Born           1   2.2582609186924063E-002
 Born           2   7.5107335754042215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5745447039450129     
 Born           1   2.2582609186928830E-002
 Born           2   7.5107335748293680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1523736715225010     
 Born           1   2.4206833560645753E-002
 Born           2   8.3833212862695930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7850028341360382     
 Born           1   2.2582609186931783E-002
 Born           2   7.5107335759258664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5745447039464291     
 Born           1   2.2582609186921766E-002
 Born           2   7.5107335754404339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5763662799248994     
 Born           1   2.2582609186934936E-002
 Born           2   7.5107335758307128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7895418917473760     
 Born           1   2.4206833560644216E-002
 Born           2   8.3833212867924739E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.45800445432172     
 Born           1   1.5380083171791103E-002
 Born           2   3.8442693472107628E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.295543127171230     
 Born           1   2.4206833560648927E-002
 Born           2   8.3833212860100851E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7850028341360500     
 Born           1   2.2582609186931283E-002
 Born           2   7.5107335757304634E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5763662799252314     
 Born           1   2.2582609186925128E-002
 Born           2   7.5107335756338501E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5745447039463878     
 Born           1   2.2582609186928261E-002
 Born           2   7.5107335762878720E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7895418917473680     
 Born           1   2.4206833560645902E-002
 Born           2   8.3833212869413443E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1525004187165604     
 Born           1   2.2582609186924063E-002
 Born           2   7.5107335754042215E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5745447039450129     
 Born           1   2.2582609186928830E-002
 Born           2   7.5107335748293680E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1523736715225010     
 Born           1   2.4206833560645753E-002
 Born           2   8.3833212862695930E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7850028341360382     
 Born           1   2.2582609186931783E-002
 Born           2   7.5107335759258664E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5745447039464291     
 Born           1   2.2582609186921766E-002
 Born           2   7.5107335754404339E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5763662799248994     
 Born           1   2.2582609186934936E-002
 Born           2   7.5107335758307128E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7895418917473760     
 Born           1   2.4206833560644216E-002
 Born           2   8.3833212867924739E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   69.958028983131882     
 Born           1   1.5665124181451346E-002
 Born           2   3.9369970964118456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.289628902063825     
 Born           1   2.4780276465252941E-002
 Born           2   8.6112524140640495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8197641706674086     
 Born           1   2.3108936749305659E-002
 Born           2   7.7143206417511139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6078400329085538     
 Born           1   2.3108936749298033E-002
 Born           2   7.7143206416959388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6442050272615916     
 Born           1   2.3108936749307932E-002
 Born           2   7.7143206421815543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8244408591624888     
 Born           1   2.4780276465246859E-002
 Born           2   8.6112524148262097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2142483021067689     
 Born           1   2.3108936749298526E-002
 Born           2   7.7143206418020876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6442050272601958     
 Born           1   2.3108936749304029E-002
 Born           2   7.7143206412756397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2141200559743970     
 Born           1   2.4780276465251667E-002
 Born           2   8.6112524140527833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8197641706673597     
 Born           1   2.3108936749314669E-002
 Born           2   7.7143206409573247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6442050272615969     
 Born           1   2.3108936749308077E-002
 Born           2   7.7143206407775871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6078400329081977     
 Born           1   2.3108936749311616E-002
 Born           2   7.7143206412960756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8244408591624686     
 Born           1   2.4780276465243910E-002
 Born           2   8.6112524148860170E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.00558358842301     
 Born           1   1.5665124181451346E-002
 Born           2   3.9369970964118456E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.289628902063825     
 Born           1   2.4780276465252941E-002
 Born           2   8.6112524140640495E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8197641706674086     
 Born           1   2.3108936749305659E-002
 Born           2   7.7143206417511139E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6078400329085538     
 Born           1   2.3108936749298033E-002
 Born           2   7.7143206416959388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6442050272615916     
 Born           1   2.3108936749307932E-002
 Born           2   7.7143206421815543E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8244408591624888     
 Born           1   2.4780276465246859E-002
 Born           2   8.6112524148262097E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2142483021067689     
 Born           1   2.3108936749298526E-002
 Born           2   7.7143206418020876E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6442050272601958     
 Born           1   2.3108936749304029E-002
 Born           2   7.7143206412756397E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2141200559743970     
 Born           1   2.4780276465251667E-002
 Born           2   8.6112524140527833E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8197641706673597     
 Born           1   2.3108936749314669E-002
 Born           2   7.7143206409573247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6442050272615969     
 Born           1   2.3108936749308077E-002
 Born           2   7.7143206407775871E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6078400329081977     
 Born           1   2.3108936749311616E-002
 Born           2   7.7143206412960756E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8244408591624686     
 Born           1   2.4780276465243910E-002
 Born           2   8.6112524148860170E-005
 end RHOVAL
10.11.2023 12:13:15:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71522115
          p =  0.74542104
          d =  9.55217019
          ns   9.55217019
          -------------------
          TOT 11.00857458
   ==========================
      2   s =  0.71091317
          p =  0.70238936
          d =  9.54240094
          ns   9.54240094
          -------------------
          TOT 10.95140755
   ==========================
      3   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
      4   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
      5   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
      6   s =  0.71091317
          p =  0.70238936
          d =  9.54240094
          ns   9.54240094
          -------------------
          TOT 10.95140755
   ==========================
      7   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
      8   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
      9   s =  0.71091317
          p =  0.70238936
          d =  9.54240094
          ns   9.54240094
          -------------------
          TOT 10.95140755
   ==========================
     10   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
     11   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
     12   s =  0.71093667
          p =  0.70239144
          d =  9.54240279
          ns   9.54240279
          -------------------
          TOT 10.95143343
   ==========================
     13   s =  0.71091317
          p =  0.70238936
          d =  9.54240094
          ns   9.54240094
          -------------------
          TOT 10.95140755

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

10.11.2023 12:13:15:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:15:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008575
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =     0.008575

  Atom    2 charge in wigner seitz cell =   28.951408
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048592

  Atom    3 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom    4 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom    5 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom    6 charge in wigner seitz cell =   28.951408
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048592

  Atom    7 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom    8 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom    9 charge in wigner seitz cell =   28.951408
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048592

  Atom   10 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom   11 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom   12 charge in wigner seitz cell =   28.951433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048567

  Atom   13 charge in wigner seitz cell =   28.951408
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.048592

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:13:15:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:15:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:13:15:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:15:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:16:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.0773D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.8922D-02
      rms-error for atom  2 :v+ + v- =  1.0238D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.9001D-02
      rms-error for atom  3 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.9005D-02
      rms-error for atom  4 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.9005D-02
      rms-error for atom  5 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.9005D-02
      rms-error for atom  6 :v+ + v- =  1.0238D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.9001D-02
      rms-error for atom  7 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.9005D-02
      rms-error for atom  8 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.9005D-02
      rms-error for atom  9 :v+ + v- =  1.0238D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.9001D-02
      rms-error for atom 10 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.9005D-02
      rms-error for atom 11 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.9005D-02
      rms-error for atom 12 :v+ + v- =  1.0240D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.9005D-02
      rms-error for atom 13 :v+ + v- =  1.0238D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.9001D-02
      ITERATION  18 average rms-error : v+ + v- =  4.0330D-02
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.1100725438430049E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   7.3670015832841064E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.1347340227611595E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.0046959289130317E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.9371949501796094E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8924677486922055E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.0976360367814295E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.3151678718966135E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   2.1080741219694821E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.9671360436243053E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.1610968892261117E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   8.5695744844138508E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.5948851863298212E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.2088083679276377E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.1113923915792399E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.6709366576795952E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   3.9978205310905935E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.9514148933267193E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.5682575437583115E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.5466471138484746E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.1193387230894220E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.1833888557635241E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.5481946918025452E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5969441573683588E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.5598478213366231E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3707794180765411E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.3624918273213522E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.8980890262329345E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   6.6103630808632212E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6622127569185131E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.8207785716703665E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6622127569171004E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1274597701376460E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.1606648706254430E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.2507543440081413E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4843841710329397E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.4833295783482794E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.1722360605292491E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.1720940714079891E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   4.7806469072013459E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.2715684647412248E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.4607909292571684E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.5107247713730737E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1984596555351613E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5793962370228371E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4878951321484805E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.0254529890878181E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.4617821870915473E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.6863611550934344E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.3243773848912878E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.2013121845885287E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8284397803970327E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.9628580106861426E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.4997533075568406E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.9788122216160092E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.6105576637417217E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.2288967198407612E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5202106771409251E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3850755465076128E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.1023790200357548E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.5219984462238978E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5793962366415183E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1984596555368548E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.0551930541827722E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4878951321502055E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8284397803974675E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.4421825295359366E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.3243773848909701E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.4014676357591020E-018
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.2013121845928297E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.9163732864789042E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.7531175662567950E-019
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3850755465035384E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.2630246485621647E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.2288967206292052E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5351815078939498E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5202106771414176E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.0252465317587141E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.7859651750969778E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.1962142492428597E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   5.2128764605791177E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1984596555377937E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5793962370232459E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4878951321490454E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.3067874248464615E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.2091888615787428E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   4.2491463731082409E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.3243773848920576E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.2013121845885292E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8284397803980166E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.6017778611567714E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.8531702436720830E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.3685239237539163E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.4172423528213503E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.2288967198407212E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5202106771410552E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3850755465076638E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   9.8948138961183508E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5969441573681333E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.8933457341402576E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3707794180764869E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.7515130969510211E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.8103184092757373E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.3090744863857251E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6622127569184757E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.1407511684979514E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6622127569167973E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.0531766376754133E-016
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.1510358998566425E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.5440653007248123E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4843841710329144E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.5247026610852742E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.5832860807867639E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.4649022369597805E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.8610466161373797E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.6207256306658063E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.2101159013475537E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5793962366417785E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1984596555368374E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.8132066002829720E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4878951321487462E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8284397803975108E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.1244941280394862E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.3243773848913539E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.1142563809860036E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.2013121845928368E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.5570187301286476E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.2374744617901797E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3850755465035576E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.3481810474137864E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.2288967206292797E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.4705196271891010E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5202106771410685E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.8071636748445302E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.9764091989382621E-018
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.6257290490090135E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5793962366416522E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1984596555370147E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.6331764287198621E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4878951321493848E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8284397803976501E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.1564019125728757E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.3243773848915507E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.5886148933110892E-018
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.2013121845928205E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.4559134025277740E-018
 cutting pot. ispin           1 iatom           8 ilm          17 rms   6.8357215159827024E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3850755465035517E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   8.9828842387018992E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.2288967206292804E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.7013909557869288E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5202106771412181E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.7477784375288978E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.2878031156816887E-017
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5969441573681718E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.7884909868531554E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3707794180763362E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.7044964931334423E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.7946687401035161E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.0356576385737136E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6622127569182588E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.1020154910871240E-018
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6622127569170375E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.4670857160529249E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.1664247389916802E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   5.1681498631855557E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4843841710329199E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.8075349485845560E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1068674960803617E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.7569456502878471E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   3.7300669493279756E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.3186159641711307E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.5329262530403837E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.0378478517146226E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1984596555350772E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5793962370226490E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4878951321486583E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.9238161820020118E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.3996617395835026E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   7.6324988191523841E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.3243773848912786E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.2013121845886019E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8284397803971866E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   8.3115370958945661E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.5214216839411661E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.7559897906036237E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.3816972714440429E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.2288967198407476E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5202106771409636E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3850755465075965E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1963640768596142E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   7.8775104143251255E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5793962366414923E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1984596555378360E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.5712104404663440E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4878951321493783E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8284397803974794E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.4632712327899108E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.3243773848911273E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.3749231654988219E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.2013121845928162E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.9837205507142674E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   8.4628674881341645E-019
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3850755465035330E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.6926853398772447E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.2288967206292750E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.5932399944348297E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5202106771412263E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   5.3938511831321990E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1220983275310492E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.6961207607694483E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.8172789553641393E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1984596555377650E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5793962370231331E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4878951321486616E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.9768164945787006E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.0234336653172875E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.4144360800122680E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.3243773848921785E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.2013121845885986E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8284397803980020E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   8.9890554203384253E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.3534235607975907E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.4051821960629655E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.9514555082375076E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.2288967198406873E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5202106771409666E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3850755465076510E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.4432215332168190E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5969441573680618E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.8970416066969934E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3707794180764988E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.0053816660082260E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.5126336518102969E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.6061106695475524E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6622127569182193E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.5734202437641948E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6622127569168472E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.2214132366449739E-016
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.1586598263187143E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   8.4953291887783014E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4843841710329022E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.0058710240749974E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.5669054698921284E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.4514623190650209E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   4.0921437231159040E-017
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.57778067 p =  -429.31876561

       valence  contribution :  s =    -0.29133555 p =    -0.20614445
                                d =    -1.86915050
                                ns      0.00142920
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.26174758
                                   band energy per atom :   -2.3652012968

     coulomb  contribution :   0   1424.10567553  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00002849
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.10570401

     ex.-cor. contribution :   0   -130.13596228  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00212101
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.13384128

     eff. pot. contribution     :  -2703.17610555
     total double counting contribution                 :  -1409.20424281

   Total contribution of atom  1 = -3309.46599038
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54515376 p =  -429.25023204

       valence  contribution :  s =    -0.27698143 p =    -0.18952511
                                d =    -1.80037293
                                ns      0.00147916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06078611
                                   band energy per atom :   -2.2654003225

     coulomb  contribution :   0   1423.26774548  1     -0.00010921
                               2      0.00000406  3     -0.00000084
                               4      0.00002377
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26766326

     ex.-cor. contribution :   0   -130.09661671  1     -0.00006645
                               2     -0.00000516  3     -0.00000059
                               4      0.00211851
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09457040

     eff. pot. contribution     :  -2702.52913594
     total double counting contribution                 :  -1409.35604307

   Total contribution of atom  2 = -3309.41682919
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom  3 = -3309.41685480
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom  4 = -3309.41685480
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom  5 = -3309.41685480
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54515376 p =  -429.25023204

       valence  contribution :  s =    -0.27698143 p =    -0.18952511
                                d =    -1.80037293
                                ns      0.00147916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06078611
                                   band energy per atom :   -2.2654003225

     coulomb  contribution :   0   1423.26774548  1     -0.00010921
                               2      0.00000406  3     -0.00000084
                               4      0.00002377
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26766326

     ex.-cor. contribution :   0   -130.09661671  1     -0.00006645
                               2     -0.00000516  3     -0.00000059
                               4      0.00211851
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09457040

     eff. pot. contribution     :  -2702.52913594
     total double counting contribution                 :  -1409.35604307

   Total contribution of atom  6 = -3309.41682919
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom  7 = -3309.41685480
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom  8 = -3309.41685480
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54515376 p =  -429.25023204

       valence  contribution :  s =    -0.27698143 p =    -0.18952511
                                d =    -1.80037293
                                ns      0.00147916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06078611
                                   band energy per atom :   -2.2654003225

     coulomb  contribution :   0   1423.26774548  1     -0.00010921
                               2      0.00000406  3     -0.00000084
                               4      0.00002377
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26766326

     ex.-cor. contribution :   0   -130.09661671  1     -0.00006645
                               2     -0.00000516  3     -0.00000059
                               4      0.00211851
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09457040

     eff. pot. contribution     :  -2702.52913594
     total double counting contribution                 :  -1409.35604307

   Total contribution of atom  9 = -3309.41682919
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom 10 = -3309.41685480
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom 11 = -3309.41685480
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54516462 p =  -429.25025425

       valence  contribution :  s =    -0.27698996 p =    -0.18952760
                                d =    -1.80039382
                                ns      0.00147993
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06085033
                                   band energy per atom :   -2.2654314487

     coulomb  contribution :   0   1423.26834076  1     -0.00010943
                               2      0.00000383  3     -0.00000075
                               4      0.00002387
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26825828

     ex.-cor. contribution :   0   -130.09663933  1     -0.00006678
                               2     -0.00000506  3     -0.00000048
                               4      0.00211927
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09459238

     eff. pot. contribution     :  -2702.52967038
     total double counting contribution                 :  -1409.35600447

   Total contribution of atom 12 = -3309.41685480
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.54515376 p =  -429.25023204

       valence  contribution :  s =    -0.27698143 p =    -0.18952511
                                d =    -1.80037293
                                ns      0.00147916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.06078611
                                   band energy per atom :   -2.2654003225

     coulomb  contribution :   0   1423.26774548  1     -0.00010921
                               2      0.00000406  3     -0.00000084
                               4      0.00002377
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.26766326

     ex.-cor. contribution :   0   -130.09661671  1     -0.00006645
                               2     -0.00000516  3     -0.00000059
                               4      0.00211851
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09457040

     eff. pot. contribution     :  -2702.52913594
     total double counting contribution                 :  -1409.35604307

   Total contribution of atom 13 = -3309.41682919
                                   sum of band energies :  -29.5502541766
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46814552
                                eV  :  -585355.09709429
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:13:16:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           19
10.11.2023 12:13:16:  >>>>>>>>>>>>>>>>>>>>>  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   1062.6207886857464     
 Born           1   2.2920502577113179E-002
 Born           2   3.5854260232689021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0114172280052616     
 Born           1   2.8921665106929135E-002
 Born           2   6.1690603092217822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564632785501299     
 Born           1   2.7732405213941852E-002
 Born           2   5.6473326687231323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9562571887710627     
 Born           1   2.7732405213938407E-002
 Born           2   5.6473326688416119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9090522293371057     
 Born           1   2.7732405213951681E-002
 Born           2   5.6473326674094377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564312276347819     
 Born           1   2.8921665106924333E-002
 Born           2   6.1690603098397205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9126883320630022     
 Born           1   2.7732405213942626E-002
 Born           2   5.6473326692079191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9124822422839944     
 Born           1   2.7732405213936523E-002
 Born           2   5.6473326688859876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9126884164043201     
 Born           1   2.8921665106928545E-002
 Born           2   6.1690603093401026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564632785501921     
 Born           1   2.7732405213941703E-002
 Born           2   5.6473326685159704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9090522293371155     
 Born           1   2.7732405213938539E-002
 Born           2   5.6473326688045532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9562571887711946     
 Born           1   2.7732405213950068E-002
 Born           2   5.6473326683309676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564312276348073     
 Born           1   2.8921665106941653E-002
 Born           2   6.1690603094401487E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3856857036226     
 Born           1   2.2920502577113179E-002
 Born           2   3.5854260232689021E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4205131969153992     
 Born           1   2.8921665106929135E-002
 Born           2   6.1690603092217822E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9564632785501299     
 Born           1   2.7732405213941852E-002
 Born           2   5.6473326687231323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9562571887710627     
 Born           1   2.7732405213938407E-002
 Born           2   5.6473326688416119E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9090522293371057     
 Born           1   2.7732405213951681E-002
 Born           2   5.6473326674094377E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9564312276347819     
 Born           1   2.8921665106924333E-002
 Born           2   6.1690603098397205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9126883320630022     
 Born           1   2.7732405213942626E-002
 Born           2   5.6473326692079191E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9124822422839944     
 Born           1   2.7732405213936523E-002
 Born           2   5.6473326688859876E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9126884164043201     
 Born           1   2.8921665106928545E-002
 Born           2   6.1690603093401026E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9564632785501921     
 Born           1   2.7732405213941703E-002
 Born           2   5.6473326685159704E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9090522293371155     
 Born           1   2.7732405213938539E-002
 Born           2   5.6473326688045532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9562571887711946     
 Born           1   2.7732405213950068E-002
 Born           2   5.6473326683309676E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9564312276348073     
 Born           1   2.8921665106941653E-002
 Born           2   6.1690603094401487E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.215881269585637     
 Born           1   2.2736487667087794E-002
 Born           2   3.5497226423719451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9281134018990080     
 Born           1   2.8681362717468857E-002
 Born           2   6.1066579653107998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494261409088249     
 Born           1   2.7504033428100653E-002
 Born           2   5.5903801979525103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9492204218790534     
 Born           1   2.7504033428091736E-002
 Born           2   5.5903801982210997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8949870461215399     
 Born           1   2.7504033428104403E-002
 Born           2   5.5903801986983256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9493941931316408     
 Born           1   2.8681362717464846E-002
 Born           2   6.1066579651990118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8986145310829059     
 Born           1   2.7504033428100306E-002
 Born           2   5.5903801989194100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8984088120515992     
 Born           1   2.7504033428096465E-002
 Born           2   5.5903801981924131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8986146149770251     
 Born           1   2.8681362717476414E-002
 Born           2   6.1066579645257914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9494261409088862     
 Born           1   2.7504033428103609E-002
 Born           2   5.5903801980931632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8949870461215532     
 Born           1   2.7504033428103009E-002
 Born           2   5.5903801985423576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9492204218791849     
 Born           1   2.7504033428099813E-002
 Born           2   5.5903801987952776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9493941931316745     
 Born           1   2.8681362717460350E-002
 Born           2   6.1066579643467530E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3280063671737     
 Born           1   2.2736487667087794E-002
 Born           2   3.5497226423719451E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3332802353970887     
 Born           1   2.8681362717468857E-002
 Born           2   6.1066579653107998E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9494261409088249     
 Born           1   2.7504033428100653E-002
 Born           2   5.5903801979525103E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9492204218790534     
 Born           1   2.7504033428091736E-002
 Born           2   5.5903801982210997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8949870461215399     
 Born           1   2.7504033428104403E-002
 Born           2   5.5903801986983256E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9493941931316408     
 Born           1   2.8681362717464846E-002
 Born           2   6.1066579651990118E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8986145310829059     
 Born           1   2.7504033428100306E-002
 Born           2   5.5903801989194100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8984088120515992     
 Born           1   2.7504033428096465E-002
 Born           2   5.5903801981924131E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8986146149770251     
 Born           1   2.8681362717476414E-002
 Born           2   6.1066579645257914E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9494261409088862     
 Born           1   2.7504033428103609E-002
 Born           2   5.5903801980931632E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8949870461215532     
 Born           1   2.7504033428103009E-002
 Born           2   5.5903801985423576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9492204218791849     
 Born           1   2.7504033428099813E-002
 Born           2   5.5903801987952776E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9493941931316745     
 Born           1   2.8681362717460350E-002
 Born           2   6.1066579643467530E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.744239746256895     
 Born           1   2.2359059778887341E-002
 Born           2   3.4781121283054818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7559932816229420     
 Born           1   2.8185623683420657E-002
 Born           2   5.9793708048843421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9353343983094984     
 Born           1   2.7033409506408774E-002
 Born           2   5.4744723878769531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9351294308610667     
 Born           1   2.7033409506407462E-002
 Born           2   5.4744723876546009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8668218032603292     
 Born           1   2.7033409506406023E-002
 Born           2   5.4744723879783199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9353026545372312     
 Born           1   2.8185623683414672E-002
 Born           2   5.9793708046566563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8704320020976644     
 Born           1   2.7033409506398383E-002
 Born           2   5.4744723875701937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8702270346444116     
 Born           1   2.7033409506403032E-002
 Born           2   5.4744723874697823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8704320852920260     
 Born           1   2.8185623683416604E-002
 Born           2   5.9793708060682062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9353343983095610     
 Born           1   2.7033409506407466E-002
 Born           2   5.4744723881069551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8668218032603390     
 Born           1   2.7033409506390972E-002
 Born           2   5.4744723879616523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9351294308611999     
 Born           1   2.7033409506402959E-002
 Born           2   5.4744723873671741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9353026545372654     
 Born           1   2.8185623683414058E-002
 Born           2   5.9793708047813091E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.7134333581985     
 Born           1   2.2359059778887341E-002
 Born           2   3.4781121283054818E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1531567380060217     
 Born           1   2.8185623683420657E-002
 Born           2   5.9793708048843421E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9353343983094984     
 Born           1   2.7033409506408774E-002
 Born           2   5.4744723878769531E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9351294308610667     
 Born           1   2.7033409506407462E-002
 Born           2   5.4744723876546009E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8668218032603292     
 Born           1   2.7033409506406023E-002
 Born           2   5.4744723879783199E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9353026545372312     
 Born           1   2.8185623683414672E-002
 Born           2   5.9793708046566563E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8704320020976644     
 Born           1   2.7033409506398383E-002
 Born           2   5.4744723875701937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8702270346444116     
 Born           1   2.7033409506403032E-002
 Born           2   5.4744723874697823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8704320852920260     
 Born           1   2.8185623683416604E-002
 Born           2   5.9793708060682062E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9353343983095610     
 Born           1   2.7033409506407466E-002
 Born           2   5.4744723881069551E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8668218032603390     
 Born           1   2.7033409506390972E-002
 Born           2   5.4744723879616523E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9351294308611999     
 Born           1   2.7033409506402959E-002
 Born           2   5.4744723873671741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9353026545372654     
 Born           1   2.8185623683414058E-002
 Born           2   5.9793708047813091E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.555304280167373     
 Born           1   2.2220773942944669E-002
 Born           2   3.4526891831119853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6974454898365794     
 Born           1   2.8005074831506958E-002
 Born           2   5.9345111315996739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283533847250203     
 Born           1   2.6861775068392092E-002
 Born           2   5.4335787241129030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9281486886009587     
 Born           1   2.6861775068385135E-002
 Born           2   5.4335787252378637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8528686539470973     
 Born           1   2.6861775068384417E-002
 Born           2   5.4335787251938471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283218110491434     
 Born           1   2.8005074831509005E-002
 Born           2   5.9345111305769745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8564704165596089     
 Born           1   2.6861775068371847E-002
 Born           2   5.4335787258978338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8562657204294970     
 Born           1   2.6861775068382100E-002
 Born           2   5.4335787257413591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8564704995152255     
 Born           1   2.8005074831504037E-002
 Born           2   5.9345111310724183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283533847250847     
 Born           1   2.6861775068385489E-002
 Born           2   5.4335787246096777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8528686539471044     
 Born           1   2.6861775068366012E-002
 Born           2   5.4335787264551564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9281486886010883     
 Born           1   2.6861775068374141E-002
 Born           2   5.4335787262679913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9283218110491758     
 Born           1   2.8005074831520441E-002
 Born           2   5.9345111299990249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8776970219490     
 Born           1   2.2220773942944669E-002
 Born           2   3.4526891831119853E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0915981697704993     
 Born           1   2.8005074831506958E-002
 Born           2   5.9345111315996739E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9283533847250203     
 Born           1   2.6861775068392092E-002
 Born           2   5.4335787241129030E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9281486886009587     
 Born           1   2.6861775068385135E-002
 Born           2   5.4335787252378637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8528686539470973     
 Born           1   2.6861775068384417E-002
 Born           2   5.4335787251938471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9283218110491434     
 Born           1   2.8005074831509005E-002
 Born           2   5.9345111305769745E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8564704165596089     
 Born           1   2.6861775068371847E-002
 Born           2   5.4335787258978338E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8562657204294970     
 Born           1   2.6861775068382100E-002
 Born           2   5.4335787257413591E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8564704995152255     
 Born           1   2.8005074831504037E-002
 Born           2   5.9345111310724183E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9283533847250847     
 Born           1   2.6861775068385489E-002
 Born           2   5.4335787246096777E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8528686539471044     
 Born           1   2.6861775068366012E-002
 Born           2   5.4335787264551564E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9281486886010883     
 Born           1   2.6861775068374141E-002
 Born           2   5.4335787262679913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9283218110491758     
 Born           1   2.8005074831520441E-002
 Born           2   5.9345111299990249E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9283533847249714     
 Born           1   2.2228066465538671E-002
 Born           2   3.4572042256447792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7148337222849444     
 Born           1   2.8021357451996708E-002
 Born           2   5.9449925316011760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9197645624042323     
 Born           1   2.6875978982508378E-002
 Born           2   5.4428248238320851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9195598823849052     
 Born           1   2.6875978982502012E-002
 Born           2   5.4428248235684031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357013863965328     
 Born           1   2.6875978982499313E-002
 Born           2   5.4428248237074120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9197333999921313     
 Born           1   2.8021357451985814E-002
 Born           2   5.9449925314430681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8392931992942723     
 Born           1   2.6875978982494646E-002
 Born           2   5.4428248246301033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8390885192688984     
 Born           1   2.6875978982507862E-002
 Born           2   5.4428248236338597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8392932822426884     
 Born           1   2.8021357451986098E-002
 Born           2   5.9449925318038778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9197645624042967     
 Born           1   2.6875978982512646E-002
 Born           2   5.4428248230556723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357013863965381     
 Born           1   2.6875978982494594E-002
 Born           2   5.4428248242794161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9195598823850335     
 Born           1   2.6875978982496190E-002
 Born           2   5.4428248242748773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9197333999921651     
 Born           1   2.8021357451982261E-002
 Born           2   5.9449925323357663E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.1037801678267     
 Born           1   2.2228066465538671E-002
 Born           2   3.4572042256447792E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1083816838029108     
 Born           1   2.8021357451996708E-002
 Born           2   5.9449925316011760E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9197645624042323     
 Born           1   2.6875978982508378E-002
 Born           2   5.4428248238320851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9195598823849052     
 Born           1   2.6875978982502012E-002
 Born           2   5.4428248235684031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8357013863965328     
 Born           1   2.6875978982499313E-002
 Born           2   5.4428248237074120E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9197333999921313     
 Born           1   2.8021357451985814E-002
 Born           2   5.9449925314430681E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8392931992942723     
 Born           1   2.6875978982494646E-002
 Born           2   5.4428248246301033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8390885192688984     
 Born           1   2.6875978982507862E-002
 Born           2   5.4428248236338597E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8392932822426884     
 Born           1   2.8021357451986098E-002
 Born           2   5.9449925318038778E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9197645624042967     
 Born           1   2.6875978982512646E-002
 Born           2   5.4428248230556723E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8357013863965381     
 Born           1   2.6875978982494594E-002
 Born           2   5.4428248242794161E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9195598823850335     
 Born           1   2.6875978982496190E-002
 Born           2   5.4428248242748773E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9197333999921651     
 Born           1   2.8021357451982261E-002
 Born           2   5.9449925323357663E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5496365122579623     
 Born           1   2.2242356017690142E-002
 Born           2   3.4655312657355294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7466065133052693     
 Born           1   2.8052165989407036E-002
 Born           2   5.9642200081011522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044945832982392     
 Born           1   2.6902976311701909E-002
 Born           2   5.4597957616531007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9042899347256448     
 Born           1   2.6902976311690835E-002
 Born           2   5.4597957622715174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8051798807626236     
 Born           1   2.6902976311696820E-002
 Born           2   5.4597957616409237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044641504228417     
 Born           1   2.8052165989397668E-002
 Born           2   5.9642200077238383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8087540020801125     
 Born           1   2.6902976311706323E-002
 Born           2   5.4597957611456304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8085493535014807     
 Born           1   2.6902976311708574E-002
 Born           2   5.4597957611420091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8087540850150994     
 Born           1   2.8052165989396444E-002
 Born           2   5.9642200082399084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044945832982982     
 Born           1   2.6902976311701198E-002
 Born           2   5.4597957618513748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8051798807626298     
 Born           1   2.6902976311715007E-002
 Born           2   5.4597957603060459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9042899347257762     
 Born           1   2.6902976311710989E-002
 Born           2   5.4597957606655375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9044641504228723     
 Born           1   2.8052165989402203E-002
 Born           2   5.9642200066648750E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1872678169759     
 Born           1   2.2242356017690142E-002
 Born           2   3.4655312657355294E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1390679971485236     
 Born           1   2.8052165989407036E-002
 Born           2   5.9642200081011522E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9044945832982392     
 Born           1   2.6902976311701909E-002
 Born           2   5.4597957616531007E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9042899347256448     
 Born           1   2.6902976311690835E-002
 Born           2   5.4597957622715174E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8051798807626236     
 Born           1   2.6902976311696820E-002
 Born           2   5.4597957616409237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9044641504228417     
 Born           1   2.8052165989397668E-002
 Born           2   5.9642200077238383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8087540020801125     
 Born           1   2.6902976311706323E-002
 Born           2   5.4597957611456304E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8085493535014807     
 Born           1   2.6902976311708574E-002
 Born           2   5.4597957611420091E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8087540850150994     
 Born           1   2.8052165989396444E-002
 Born           2   5.9642200082399084E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9044945832982982     
 Born           1   2.6902976311701198E-002
 Born           2   5.4597957618513748E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8051798807626298     
 Born           1   2.6902976311715007E-002
 Born           2   5.4597957603060459E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9042899347257762     
 Born           1   2.6902976311710989E-002
 Born           2   5.4597957606655375E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9044641504228723     
 Born           1   2.8052165989402203E-002
 Born           2   5.9642200066648750E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.2551543780192489     
 Born           1   2.2265649839059452E-002
 Born           2   3.4780238919021729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7936207037008840     
 Born           1   2.8100106585497421E-002
 Born           2   5.9928378347954664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828458532761054     
 Born           1   2.6945248952410770E-002
 Born           2   5.4850761840574463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8826412553902441     
 Born           1   2.6945248952419704E-002
 Born           2   5.4850761830175785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7619085885350447     
 Born           1   2.6945248952412480E-002
 Born           2   5.4850761831897133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828164511152794     
 Born           1   2.8100106585493077E-002
 Born           2   5.9928378333418752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7654576234589250     
 Born           1   2.6945248952406891E-002
 Born           2   5.4850761841067708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7652530255670325     
 Born           1   2.6945248952413556E-002
 Born           2   5.4850761832461182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7654577063735051     
 Born           1   2.8100106585499260E-002
 Born           2   5.9928378335503008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828458532761676     
 Born           1   2.6945248952416210E-002
 Born           2   5.4850761834891536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7619085885350572     
 Born           1   2.6945248952400636E-002
 Born           2   5.4850761834493776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8826412553903715     
 Born           1   2.6945248952413785E-002
 Born           2   5.4850761836474221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8828164511153136     
 Born           1   2.8100106585504166E-002
 Born           2   5.9928378335946034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2516356912113     
 Born           1   2.2265649839059452E-002
 Born           2   3.4780238919021729E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1845149197236342     
 Born           1   2.8100106585497421E-002
 Born           2   5.9928378347954664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8828458532761054     
 Born           1   2.6945248952410770E-002
 Born           2   5.4850761840574463E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8826412553902441     
 Born           1   2.6945248952419704E-002
 Born           2   5.4850761830175785E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7619085885350447     
 Born           1   2.6945248952412480E-002
 Born           2   5.4850761831897133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8828164511152794     
 Born           1   2.8100106585493077E-002
 Born           2   5.9928378333418752E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7654576234589250     
 Born           1   2.6945248952406891E-002
 Born           2   5.4850761841067708E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7652530255670325     
 Born           1   2.6945248952413556E-002
 Born           2   5.4850761832461182E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7654577063735051     
 Born           1   2.8100106585499260E-002
 Born           2   5.9928378335503008E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8828458532761676     
 Born           1   2.6945248952416210E-002
 Born           2   5.4850761834891536E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7619085885350572     
 Born           1   2.6945248952400636E-002
 Born           2   5.4850761834493776E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8826412553903715     
 Born           1   2.6945248952413785E-002
 Born           2   5.4850761836474221E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8828164511153136     
 Born           1   2.8100106585504166E-002
 Born           2   5.9928378335946034E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.9333969539464473     
 Born           1   2.2300842537457118E-002
 Born           2   3.4951947614992434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8571257031752779     
 Born           1   2.8168942857290269E-002
 Born           2   6.0317820052829155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552463671548800     
 Born           1   2.7006380026724803E-002
 Born           2   5.5195152180355309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550418441026535     
 Born           1   2.7006380026727443E-002
 Born           2   5.5195152168822094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7067429886945904     
 Born           1   2.7006380026725882E-002
 Born           2   5.5195152179401888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552182730339228     
 Born           1   2.8168942857301735E-002
 Born           2   6.0317820047939356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7102600341199867     
 Born           1   2.7006380026729473E-002
 Born           2   5.5195152169181243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7100555110617162     
 Born           1   2.7006380026729327E-002
 Born           2   5.5195152169948892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7102601170063290     
 Born           1   2.8168942857293801E-002
 Born           2   6.0317820050334277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552463671549408     
 Born           1   2.7006380026724005E-002
 Born           2   5.5195152174740971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7067429886945984     
 Born           1   2.7006380026717281E-002
 Born           2   5.5195152172980260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550418441027805     
 Born           1   2.7006380026730122E-002
 Born           2   5.5195152169347729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552182730339575     
 Born           1   2.8168942857308813E-002
 Born           2   6.0317820050807776E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4719297993486     
 Born           1   2.2300842537457118E-002
 Born           2   3.4951947614992434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2459705474676026     
 Born           1   2.8168942857290269E-002
 Born           2   6.0317820052829155E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8552463671548800     
 Born           1   2.7006380026724803E-002
 Born           2   5.5195152180355309E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8550418441026535     
 Born           1   2.7006380026727443E-002
 Born           2   5.5195152168822094E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7067429886945904     
 Born           1   2.7006380026725882E-002
 Born           2   5.5195152179401888E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8552182730339228     
 Born           1   2.8168942857301735E-002
 Born           2   6.0317820047939356E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7102600341199867     
 Born           1   2.7006380026729473E-002
 Born           2   5.5195152169181243E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7100555110617162     
 Born           1   2.7006380026729327E-002
 Born           2   5.5195152169948892E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7102601170063290     
 Born           1   2.8168942857293801E-002
 Born           2   6.0317820050334277E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8552463671549408     
 Born           1   2.7006380026724005E-002
 Born           2   5.5195152174740971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7067429886945984     
 Born           1   2.7006380026717281E-002
 Born           2   5.5195152172980260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8550418441027805     
 Born           1   2.7006380026730122E-002
 Born           2   5.5195152169347729E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8552182730339575     
 Born           1   2.8168942857308813E-002
 Born           2   6.0317820050807776E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.403827546537356     
 Born           1   2.2351714978695300E-002
 Born           2   3.5177213282859634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9387862534633893     
 Born           1   2.8263606659014184E-002
 Born           2   6.0822948304527882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8222321597484741     
 Born           1   2.7091061792985323E-002
 Born           2   5.5642391982084412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220277409572265     
 Born           1   2.7091061792974911E-002
 Born           2   5.5642391988354441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6407545101635499     
 Born           1   2.7091061792990246E-002
 Born           2   5.5642391984350347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8222056215891831     
 Born           1   2.8263606658994994E-002
 Born           2   6.0822948306587900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6442332795688985     
 Born           1   2.7091061792983841E-002
 Born           2   5.5642391980995080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6440288607715789     
 Born           1   2.7091061792976417E-002
 Born           2   5.5642391980631981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6442333624183227     
 Born           1   2.8263606659001198E-002
 Born           2   6.0822948314854345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8222321597485367     
 Born           1   2.7091061792987765E-002
 Born           2   5.5642391975204058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6407545101635534     
 Born           1   2.7091061792963590E-002
 Born           2   5.5642391998127961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220277409573500     
 Born           1   2.7091061792983515E-002
 Born           2   5.5642391991511523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8222056215892155     
 Born           1   2.8263606658998186E-002
 Born           2   6.0822948302504788E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0688313736375     
 Born           1   2.2351714978695300E-002
 Born           2   3.5177213282859634E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3250920444918597     
 Born           1   2.8263606659014184E-002
 Born           2   6.0822948304527882E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8222321597484741     
 Born           1   2.7091061792985323E-002
 Born           2   5.5642391982084412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8220277409572265     
 Born           1   2.7091061792974911E-002
 Born           2   5.5642391988354441E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6407545101635499     
 Born           1   2.7091061792990246E-002
 Born           2   5.5642391984350347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8222056215891831     
 Born           1   2.8263606658994994E-002
 Born           2   6.0822948306587900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6442332795688985     
 Born           1   2.7091061792983841E-002
 Born           2   5.5642391980995080E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6440288607715789     
 Born           1   2.7091061792976417E-002
 Born           2   5.5642391980631981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6442333624183227     
 Born           1   2.8263606659001198E-002
 Born           2   6.0822948314854345E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8222321597485367     
 Born           1   2.7091061792987765E-002
 Born           2   5.5642391975204058E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6407545101635534     
 Born           1   2.7091061792963590E-002
 Born           2   5.5642391998127961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8220277409573500     
 Born           1   2.7091061792983515E-002
 Born           2   5.5642391991511523E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8222056215892155     
 Born           1   2.8263606658998186E-002
 Born           2   6.0822948302504788E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.601748827079211     
 Born           1   2.2422925438194252E-002
 Born           2   3.5464508704799454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0406941265009175     
 Born           1   2.8390200536014609E-002
 Born           2   6.1459388443045073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844269819368961     
 Born           1   2.7205095398920999E-002
 Born           2   5.6206637092731533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7842227018741266     
 Born           1   2.7205095398920260E-002
 Born           2   5.6206637090046771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5651899076743181     
 Born           1   2.7205095398927640E-002
 Born           2   5.6206637087986672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844022140125806     
 Born           1   2.8390200536020399E-002
 Born           2   6.1459388429701322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5686248329580117     
 Born           1   2.7205095398915923E-002
 Born           2   5.6206637087806247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5684205528891173     
 Born           1   2.7205095398923448E-002
 Born           2   5.6206637087150840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5686249157611716     
 Born           1   2.8390200536009238E-002
 Born           2   6.1459388440322560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844269819369520     
 Born           1   2.7205095398919257E-002
 Born           2   5.6206637089188937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5651899076743288     
 Born           1   2.7205095398914022E-002
 Born           2   5.6206637093409329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7842227018742460     
 Born           1   2.7205095398927560E-002
 Born           2   5.6206637081338114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844022140126135     
 Born           1   2.8390200536016749E-002
 Born           2   6.1459388450189857E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.3021468307243     
 Born           1   2.2422925438194252E-002
 Born           2   3.5464508704799454E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4239515195569838     
 Born           1   2.8390200536014609E-002
 Born           2   6.1459388443045073E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7844269819368961     
 Born           1   2.7205095398920999E-002
 Born           2   5.6206637092731533E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7842227018741266     
 Born           1   2.7205095398920260E-002
 Born           2   5.6206637090046771E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5651899076743181     
 Born           1   2.7205095398927640E-002
 Born           2   5.6206637087986672E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7844022140125806     
 Born           1   2.8390200536020399E-002
 Born           2   6.1459388429701322E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5686248329580117     
 Born           1   2.7205095398915923E-002
 Born           2   5.6206637087806247E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5684205528891173     
 Born           1   2.7205095398923448E-002
 Born           2   5.6206637087150840E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5686249157611716     
 Born           1   2.8390200536009238E-002
 Born           2   6.1459388440322560E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7844269819369520     
 Born           1   2.7205095398919257E-002
 Born           2   5.6206637089188937E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5651899076743288     
 Born           1   2.7205095398914022E-002
 Born           2   5.6206637093409329E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7842227018742460     
 Born           1   2.7205095398927560E-002
 Born           2   5.6206637081338114E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7844022140126135     
 Born           1   2.8390200536016749E-002
 Born           2   6.1459388450189857E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.498590866944154     
 Born           1   2.2519987741650010E-002
 Born           2   3.5824047274778894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1653566321799964     
 Born           1   2.8555987451345553E-002
 Born           2   6.2246106976010027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425158154279758     
 Born           1   2.7355377916889665E-002
 Born           2   5.6905054792922998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7423117129712558     
 Born           1   2.7355377916886092E-002
 Born           2   5.6905054792506386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4814183227480955     
 Born           1   2.7355377916889443E-002
 Born           2   5.6905054799716771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7424929955526651     
 Born           1   2.8555987451356391E-002
 Born           2   6.2246106966796626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848046256543803     
 Born           1   2.7355377916872464E-002
 Born           2   5.6905054807883023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4846005231914363     
 Born           1   2.7355377916892788E-002
 Born           2   5.6905054781727912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848047084013141     
 Born           1   2.8555987451347235E-002
 Born           2   6.2246106965161270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425158154280345     
 Born           1   2.7355377916887590E-002
 Born           2   5.6905054795897879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4814183227481026     
 Born           1   2.7355377916883947E-002
 Born           2   5.6905054792608051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7423117129713663     
 Born           1   2.7355377916882022E-002
 Born           2   5.6905054797247989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7424929955526935     
 Born           1   2.8555987451361817E-002
 Born           2   6.2246106975281281E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4630214677477     
 Born           1   2.2519987741650010E-002
 Born           2   3.5824047274778894E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5450158326655856     
 Born           1   2.8555987451345553E-002
 Born           2   6.2246106976010027E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7425158154279758     
 Born           1   2.7355377916889665E-002
 Born           2   5.6905054792922998E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7423117129712558     
 Born           1   2.7355377916886092E-002
 Born           2   5.6905054792506386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4814183227480955     
 Born           1   2.7355377916889443E-002
 Born           2   5.6905054799716771E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7424929955526651     
 Born           1   2.8555987451356391E-002
 Born           2   6.2246106966796626E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4848046256543803     
 Born           1   2.7355377916872464E-002
 Born           2   5.6905054807883023E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4846005231914363     
 Born           1   2.7355377916892788E-002
 Born           2   5.6905054781727912E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4848047084013141     
 Born           1   2.8555987451347235E-002
 Born           2   6.2246106965161270E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7425158154280345     
 Born           1   2.7355377916887590E-002
 Born           2   5.6905054795897879E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4814183227481026     
 Born           1   2.7355377916883947E-002
 Born           2   5.6905054792608051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7423117129713663     
 Born           1   2.7355377916882022E-002
 Born           2   5.6905054797247989E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7424929955526935     
 Born           1   2.8555987451361817E-002
 Born           2   6.2246106975281281E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.092507255382330     
 Born           1   2.2649223009232743E-002
 Born           2   3.6267794821573633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3156297191957078     
 Born           1   2.8769351615794483E-002
 Born           2   6.3205512899147824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369447942573304     
 Born           1   2.7549861237360727E-002
 Born           2   5.7757906620417327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6970059247344094     
 Born           1   2.7549861237352480E-002
 Born           2   5.7757906622909325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4778481045930505     
 Born           1   2.7549861237364286E-002
 Born           2   5.7757906621122566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409033181229185     
 Born           1   2.8769351615785792E-002
 Born           2   6.3205512905233058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941949169473116     
 Born           1   2.7549861237363690E-002
 Born           2   5.7757906620598876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4778481045915335     
 Born           1   2.7549861237346596E-002
 Born           2   5.7757906623872157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941949996272927     
 Born           1   2.8769351615793293E-002
 Born           2   6.3205512902633833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369447942573144     
 Born           1   2.7549861237355797E-002
 Born           2   5.7757906624386049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4778481045930656     
 Born           1   2.7549861237363551E-002
 Born           2   5.7757906618784993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6970059247345204     
 Born           1   2.7549861237366378E-002
 Born           2   5.7757906630624494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7409033181229039     
 Born           1   2.8769351615773282E-002
 Born           2   6.3205512913397399E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8646891164290     
 Born           1   2.2649223009232743E-002
 Born           2   3.6267794821573633E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6910667670864843     
 Born           1   2.8769351615794483E-002
 Born           2   6.3205512899147824E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7369447942573304     
 Born           1   2.7549861237360727E-002
 Born           2   5.7757906620417327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6970059247344094     
 Born           1   2.7549861237352480E-002
 Born           2   5.7757906622909325E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4778481045930505     
 Born           1   2.7549861237364286E-002
 Born           2   5.7757906621122566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7409033181229185     
 Born           1   2.8769351615785792E-002
 Born           2   6.3205512905233058E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3941949169473116     
 Born           1   2.7549861237363690E-002
 Born           2   5.7757906620598876E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4778481045915335     
 Born           1   2.7549861237346596E-002
 Born           2   5.7757906623872157E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3941949996272927     
 Born           1   2.8769351615793293E-002
 Born           2   6.3205512902633833E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7369447942573144     
 Born           1   2.7549861237355797E-002
 Born           2   5.7757906624386049E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4778481045930656     
 Born           1   2.7549861237363551E-002
 Born           2   5.7757906618784993E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6970059247345204     
 Born           1   2.7549861237366378E-002
 Born           2   5.7757906630624494E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7409033181229039     
 Born           1   2.8769351615773282E-002
 Born           2   6.3205512913397399E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.410697501642776     
 Born           1   2.2817660432059371E-002
 Born           2   3.6809406850521927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4945337962722265     
 Born           1   2.9039700254256839E-002
 Born           2   6.4363445143338362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7506244355067655     
 Born           1   2.7797454125639685E-002
 Born           2   5.8788526673089628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6489949444063590     
 Born           1   2.7797454125640251E-002
 Born           2   5.8788526676700048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5052688113375678     
 Born           1   2.7797454125651006E-002
 Born           2   5.8788526664786760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7546443845807373     
 Born           1   2.9039700254248044E-002
 Born           2   6.4363445141025704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2981748792366448     
 Born           1   2.7797454125648040E-002
 Born           2   5.8788526663327119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5052688113360340     
 Born           1   2.7797454125640771E-002
 Born           2   5.8788526686449845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2981749618371774     
 Born           1   2.9039700254258206E-002
 Born           2   6.4363445136408616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7506244355067513     
 Born           1   2.7797454125645958E-002
 Born           2   5.8788526671547960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5052688113375821     
 Born           1   2.7797454125645316E-002
 Born           2   5.8788526659842040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6489949444064647     
 Born           1   2.7797454125642152E-002
 Born           2   5.8788526665186133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7546443845807236     
 Born           1   2.9039700254229302E-002
 Born           2   6.4363445161267813E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8313227859852     
 Born           1   2.2817660432059371E-002
 Born           2   3.6809406850521927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8649977924955454     
 Born           1   2.9039700254256839E-002
 Born           2   6.4363445143338362E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7506244355067655     
 Born           1   2.7797454125639685E-002
 Born           2   5.8788526673089628E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6489949444063590     
 Born           1   2.7797454125640251E-002
 Born           2   5.8788526676700048E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5052688113375678     
 Born           1   2.7797454125651006E-002
 Born           2   5.8788526664786760E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7546443845807373     
 Born           1   2.9039700254248044E-002
 Born           2   6.4363445141025704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2981748792366448     
 Born           1   2.7797454125648040E-002
 Born           2   5.8788526663327119E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5052688113360340     
 Born           1   2.7797454125640771E-002
 Born           2   5.8788526686449845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2981749618371774     
 Born           1   2.9039700254258206E-002
 Born           2   6.4363445136408616E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7506244355067513     
 Born           1   2.7797454125645958E-002
 Born           2   5.8788526671547960E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5052688113375821     
 Born           1   2.7797454125645316E-002
 Born           2   5.8788526659842040E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6489949444064647     
 Born           1   2.7797454125642152E-002
 Born           2   5.8788526665186133E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7546443845807236     
 Born           1   2.9039700254229302E-002
 Born           2   6.4363445161267813E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.515775155586869     
 Born           1   2.3032844085856725E-002
 Born           2   3.7464011461857423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7048389303907419     
 Born           1   2.9377253148084148E-002
 Born           2   6.5748909996128630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7691234982316066     
 Born           1   2.8107816952135906E-002
 Born           2   6.0023070898460515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5988798891949303     
 Born           1   2.8107816952124453E-002
 Born           2   6.0023070908618473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5423409922548448     
 Born           1   2.8107816952132735E-002
 Born           2   6.0023070902756883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732175039752458     
 Born           1   2.9377253148076998E-002
 Born           2   6.5748910001472757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1979467032028266     
 Born           1   2.8107816952132565E-002
 Born           2   6.0023070899462995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5423409922532922     
 Born           1   2.8107816952122732E-002
 Born           2   6.0023070910182021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1979467857070851     
 Born           1   2.9377253148087708E-002
 Born           2   6.5748909988845895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7691234982315893     
 Born           1   2.8107816952130500E-002
 Born           2   6.0023070907937472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5423409922548554     
 Born           1   2.8107816952118007E-002
 Born           2   6.0023070917742041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5988798891950333     
 Born           1   2.8107816952139070E-002
 Born           2   6.0023070897575514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7732175039752294     
 Born           1   2.9377253148076359E-002
 Born           2   6.5748910003032111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.68406721006409     
 Born           1   2.3032844085856725E-002
 Born           2   3.7464011461857423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0693717015224253     
 Born           1   2.9377253148084148E-002
 Born           2   6.5748909996128630E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7691234982316066     
 Born           1   2.8107816952135906E-002
 Born           2   6.0023070898460515E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5988798891949303     
 Born           1   2.8107816952124453E-002
 Born           2   6.0023070908618473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5423409922548448     
 Born           1   2.8107816952132735E-002
 Born           2   6.0023070902756883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7732175039752458     
 Born           1   2.9377253148076998E-002
 Born           2   6.5748910001472757E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1979467032028266     
 Born           1   2.8107816952132565E-002
 Born           2   6.0023070899462995E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5423409922532922     
 Born           1   2.8107816952122732E-002
 Born           2   6.0023070910182021E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1979467857070851     
 Born           1   2.9377253148087708E-002
 Born           2   6.5748909988845895E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7691234982315893     
 Born           1   2.8107816952130500E-002
 Born           2   6.0023070907937472E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5423409922548554     
 Born           1   2.8107816952118007E-002
 Born           2   6.0023070917742041E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5988798891950333     
 Born           1   2.8107816952139070E-002
 Born           2   6.0023070897575514E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7732175039752294     
 Born           1   2.9377253148076359E-002
 Born           2   6.5748910003032111E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.513148902804925     
 Born           1   2.3302473212917906E-002
 Born           2   3.8247701279428843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9482241637747570     
 Born           1   2.9792629690373596E-002
 Born           2   6.7393328913972756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7933235430579737     
 Born           1   2.8490963486587455E-002
 Born           2   6.1489821388698344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5470778267596574     
 Born           1   2.8490963486585068E-002
 Born           2   6.1489821400232628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5908295457847892     
 Born           1   2.8490963486581734E-002
 Born           2   6.1489821400289983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7975060141818173     
 Born           1   2.9792629690385788E-002
 Born           2   6.7393328915410489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0943444749184055     
 Born           1   2.8490963486584444E-002
 Born           2   6.1489821400501782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5908295457832189     
 Born           1   2.8490963486591640E-002
 Born           2   6.1489821399073142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0943445572998778     
 Born           1   2.9792629690360471E-002
 Born           2   6.7393328929609878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7933235430579586     
 Born           1   2.8490963486590814E-002
 Born           2   6.1489821392083873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5908295457848078     
 Born           1   2.8490963486582213E-002
 Born           2   6.1489821396380336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5470778267597551     
 Born           1   2.8490963486584052E-002
 Born           2   6.1489821400117757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7975060141817978     
 Born           1   2.9792629690378155E-002
 Born           2   6.7393328923463536E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.72260145139512     
 Born           1   2.3302473212917906E-002
 Born           2   3.8247701279428843E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3055418322002428     
 Born           1   2.9792629690373596E-002
 Born           2   6.7393328913972756E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7933235430579737     
 Born           1   2.8490963486587455E-002
 Born           2   6.1489821388698344E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5470778267596574     
 Born           1   2.8490963486585068E-002
 Born           2   6.1489821400232628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5908295457847892     
 Born           1   2.8490963486581734E-002
 Born           2   6.1489821400289983E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7975060141818173     
 Born           1   2.9792629690385788E-002
 Born           2   6.7393328915410489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0943444749184055     
 Born           1   2.8490963486584444E-002
 Born           2   6.1489821400501782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5908295457832189     
 Born           1   2.8490963486591640E-002
 Born           2   6.1489821399073142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0943445572998778     
 Born           1   2.9792629690360471E-002
 Born           2   6.7393328929609878E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7933235430579586     
 Born           1   2.8490963486590814E-002
 Born           2   6.1489821392083873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5908295457848078     
 Born           1   2.8490963486582213E-002
 Born           2   6.1489821396380336E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5470778267597551     
 Born           1   2.8490963486584052E-002
 Born           2   6.1489821400117757E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7975060141817978     
 Born           1   2.9792629690378155E-002
 Born           2   6.7393328923463536E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.553261049564391     
 Born           1   2.3633758139276977E-002
 Born           2   3.9176506926668840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2237114058773662     
 Born           1   3.0296085940697687E-002
 Born           2   6.9328896179977597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240449989320440     
 Born           1   2.8956530061378938E-002
 Born           2   6.3217682837361891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4936879120992512     
 Born           1   2.8956530061365719E-002
 Born           2   6.3217682845213290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6523771111025543     
 Born           1   2.8956530061374778E-002
 Born           2   6.3217682838549865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8283321255087195     
 Born           1   3.0296085940699203E-002
 Born           2   6.9328896197026039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9875664419819898     
 Born           1   2.8956530061366680E-002
 Born           2   6.3217682849935547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6523771111009449     
 Born           1   2.8956530061370837E-002
 Born           2   6.3217682842723949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9875665241945990     
 Born           1   3.0296085940697267E-002
 Born           2   6.9328896182894941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240449989320258     
 Born           1   2.8956530061382102E-002
 Born           2   6.3217682840747638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6523771111025640     
 Born           1   2.8956530061369584E-002
 Born           2   6.3217682844171074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4936879120993454     
 Born           1   2.8956530061372207E-002
 Born           2   6.3217682850467754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8283321255087026     
 Born           1   3.0296085940698710E-002
 Born           2   6.9328896200171540E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.19965360954518     
 Born           1   2.3633758139276977E-002
 Born           2   3.9176506926668840E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5720385285346792     
 Born           1   3.0296085940697687E-002
 Born           2   6.9328896179977597E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8240449989320440     
 Born           1   2.8956530061378938E-002
 Born           2   6.3217682837361891E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4936879120992512     
 Born           1   2.8956530061365719E-002
 Born           2   6.3217682845213290E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6523771111025543     
 Born           1   2.8956530061374778E-002
 Born           2   6.3217682838549865E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8283321255087195     
 Born           1   3.0296085940699203E-002
 Born           2   6.9328896197026039E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9875664419819898     
 Born           1   2.8956530061366680E-002
 Born           2   6.3217682849935547E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6523771111009449     
 Born           1   2.8956530061370837E-002
 Born           2   6.3217682842723949E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9875665241945990     
 Born           1   3.0296085940697267E-002
 Born           2   6.9328896182894941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8240449989320258     
 Born           1   2.8956530061382102E-002
 Born           2   6.3217682840747638E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6523771111025640     
 Born           1   2.8956530061369584E-002
 Born           2   6.3217682844171074E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4936879120993454     
 Born           1   2.8956530061372207E-002
 Born           2   6.3217682850467754E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8283321255087026     
 Born           1   3.0296085940698710E-002
 Born           2   6.9328896200171540E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.815002186913485     
 Born           1   2.4032310226840260E-002
 Born           2   4.0264490284369174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5250260791399102     
 Born           1   3.0896172335543769E-002
 Born           2   7.1585402173178088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8619251445342511     
 Born           1   2.9512495303884109E-002
 Born           2   6.5233289745227110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4772794334178312     
 Born           1   2.9512495303870217E-002
 Born           2   6.5233289747742147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7282598323483613     
 Born           1   2.9512495303879085E-002
 Born           2   6.5233289744323617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8663347035166264     
 Born           1   3.0896172335548096E-002
 Born           2   7.1585402179640394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0317694773947519     
 Born           1   2.9512495303868794E-002
 Born           2   6.5233289741107873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7282598323467147     
 Born           1   2.9512495303880698E-002
 Born           2   6.5233289740427550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0315013694727790     
 Born           1   3.0896172335538999E-002
 Born           2   7.1585402184752353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8619251445342311     
 Born           1   2.9512495303883890E-002
 Born           2   6.5233289740903555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7282598323483676     
 Born           1   2.9512495303877954E-002
 Born           2   6.5233289739805150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4772794334175758     
 Born           1   2.9512495303878446E-002
 Born           2   6.5233289737459492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8663347035166096     
 Born           1   3.0896172335545487E-002
 Born           2   7.1585402188423895E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.28498742044349     
 Born           1   2.4032310226840260E-002
 Born           2   4.0264490284369174E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8618850358116079     
 Born           1   3.0896172335543769E-002
 Born           2   7.1585402173178088E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8619251445342511     
 Born           1   2.9512495303884109E-002
 Born           2   6.5233289745227110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4772794334178312     
 Born           1   2.9512495303870217E-002
 Born           2   6.5233289747742147E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7282598323483613     
 Born           1   2.9512495303879085E-002
 Born           2   6.5233289744323617E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8663347035166264     
 Born           1   3.0896172335548096E-002
 Born           2   7.1585402179640394E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0317694773947519     
 Born           1   2.9512495303868794E-002
 Born           2   6.5233289741107873E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7282598323467147     
 Born           1   2.9512495303880698E-002
 Born           2   6.5233289740427550E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0315013694727790     
 Born           1   3.0896172335538999E-002
 Born           2   7.1585402184752353E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8619251445342311     
 Born           1   2.9512495303883890E-002
 Born           2   6.5233289740903555E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7282598323483676     
 Born           1   2.9512495303877954E-002
 Born           2   6.5233289739805150E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4772794334175758     
 Born           1   2.9512495303878446E-002
 Born           2   6.5233289737459492E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8663347035166096     
 Born           1   3.0896172335545487E-002
 Born           2   7.1585402188423895E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.450619410720961     
 Born           1   2.4500308628623017E-002
 Born           2   4.1520426272519604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8368156617875568     
 Born           1   3.1597482390087327E-002
 Born           2   7.4184559136804802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9072196521493807     
 Born           1   3.0163039558133944E-002
 Born           2   6.7555857252731162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178138807009041     
 Born           1   3.0163039558128660E-002
 Born           2   6.7555857251994867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8189901006981364     
 Born           1   3.0163039558138028E-002
 Born           2   6.7555857257021364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9117704672224818     
 Born           1   3.1597482390072713E-002
 Born           2   7.4184559131243319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1122370401411219     
 Born           1   3.0163039558125066E-002
 Born           2   6.7555857246940330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8189901006964515     
 Born           1   3.0163039558132269E-002
 Born           2   6.7555857252511069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1119656696712585     
 Born           1   3.1597482390082782E-002
 Born           2   7.4184559126687068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9072196521493638     
 Born           1   3.0163039558133698E-002
 Born           2   6.7555857257603282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8189901006981497     
 Born           1   3.0163039558125101E-002
 Born           2   6.7555857261827537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178138807006434     
 Born           1   3.0163039558132501E-002
 Born           2   6.7555857254473529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9117704672224627     
 Born           1   3.1597482390063554E-002
 Born           2   7.4184559144266444E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.01469946110444     
 Born           1   2.4500308628623017E-002
 Born           2   4.1520426272519604E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1588119939880421     
 Born           1   3.1597482390087327E-002
 Born           2   7.4184559136804802E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9072196521493807     
 Born           1   3.0163039558133944E-002
 Born           2   6.7555857252731162E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5178138807009041     
 Born           1   3.0163039558128660E-002
 Born           2   6.7555857251994867E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8189901006981364     
 Born           1   3.0163039558138028E-002
 Born           2   6.7555857257021364E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9117704672224818     
 Born           1   3.1597482390072713E-002
 Born           2   7.4184559131243319E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1122370401411219     
 Born           1   3.0163039558125066E-002
 Born           2   6.7555857246940330E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8189901006964515     
 Born           1   3.0163039558132269E-002
 Born           2   6.7555857252511069E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1119656696712585     
 Born           1   3.1597482390082782E-002
 Born           2   7.4184559126687068E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9072196521493638     
 Born           1   3.0163039558133698E-002
 Born           2   6.7555857257603282E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8189901006981497     
 Born           1   3.0163039558125101E-002
 Born           2   6.7555857261827537E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5178138807006434     
 Born           1   3.0163039558132501E-002
 Born           2   6.7555857254473529E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9117704672224627     
 Born           1   3.1597482390063554E-002
 Born           2   7.4184559144266444E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.281505251164923     
 Born           1   2.5033634881458117E-002
 Born           2   4.2942390489615940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1308387986630857     
 Born           1   3.2397083601921402E-002
 Born           2   7.7130554110932731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9594958641599556     
 Born           1   3.0905160080619186E-002
 Born           2   7.0188629204108425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5645265519443554     
 Born           1   3.0905160080612226E-002
 Born           2   7.0188629208422601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9237025429040919     
 Born           1   3.0905160080613097E-002
 Born           2   7.0188629209591886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9642067011478064     
 Born           1   3.2397083601920958E-002
 Born           2   7.7130554117184227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2050506451604113     
 Born           1   3.0905160080610387E-002
 Born           2   7.0188629211873657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9237025429023618     
 Born           1   3.0905160080610387E-002
 Born           2   7.0188629207602781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2047754862745697     
 Born           1   3.2397083601918938E-002
 Born           2   7.7130554121746848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9594958641599409     
 Born           1   3.0905160080605315E-002
 Born           2   7.0188629211078625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9237025429041070     
 Born           1   3.0905160080602376E-002
 Born           2   7.0188629211332965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5645265519440890     
 Born           1   3.0905160080617351E-002
 Born           2   7.0188629203103586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9642067011477895     
 Born           1   3.2397083601924011E-002
 Born           2   7.7130554108465141E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.22171071096454     
 Born           1   2.5033634881458117E-002
 Born           2   4.2942390489615940E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4335640292939180     
 Born           1   3.2397083601921402E-002
 Born           2   7.7130554110932731E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9594958641599556     
 Born           1   3.0905160080619186E-002
 Born           2   7.0188629204108425E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5645265519443554     
 Born           1   3.0905160080612226E-002
 Born           2   7.0188629208422601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9237025429040919     
 Born           1   3.0905160080613097E-002
 Born           2   7.0188629209591886E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9642067011478064     
 Born           1   3.2397083601920958E-002
 Born           2   7.7130554117184227E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2050506451604113     
 Born           1   3.0905160080610387E-002
 Born           2   7.0188629211873657E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9237025429023618     
 Born           1   3.0905160080610387E-002
 Born           2   7.0188629207602781E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2047754862745697     
 Born           1   3.2397083601918938E-002
 Born           2   7.7130554121746848E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9594958641599409     
 Born           1   3.0905160080605315E-002
 Born           2   7.0188629211078625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9237025429041070     
 Born           1   3.0905160080602376E-002
 Born           2   7.0188629211332965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5645265519440890     
 Born           1   3.0905160080617351E-002
 Born           2   7.0188629203103586E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9642067011477895     
 Born           1   3.2397083601924011E-002
 Born           2   7.7130554108465141E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.870588013728536     
 Born           1   2.5617743318744425E-002
 Born           2   4.4509623912138266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3657135268723897     
 Born           1   3.3279284994484744E-002
 Born           2   8.0395546673410010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0171944502873389     
 Born           1   3.1723721358368227E-002
 Born           2   7.3105779676849327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6160726323966155     
 Born           1   3.1723721358361434E-002
 Born           2   7.3105779675102230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0392764843717490     
 Born           1   3.1723721358372065E-002
 Born           2   7.3105779675148905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0220820611502233     
 Born           1   3.3279284994493577E-002
 Born           2   8.0395546650912814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3074696229917002     
 Born           1   3.1723721358368775E-002
 Born           2   7.3105779669304350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0392764843699700     
 Born           1   3.1723721358365986E-002
 Born           2   7.3105779677142726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3071903037551742     
 Born           1   3.3279284994491003E-002
 Born           2   8.0395546679761903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0171944502873207     
 Born           1   3.1723721358378011E-002
 Born           2   7.3105779665800399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0392764843717588     
 Born           1   3.1723721358368061E-002
 Born           2   7.3105779672382522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6160726323963308     
 Born           1   3.1723721358379225E-002
 Born           2   7.3105779669261009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0220820611502073     
 Born           1   3.3279284994495915E-002
 Born           2   8.0395546648805383E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.44757239386456     
 Born           1   2.5617743318744425E-002
 Born           2   4.4509623912138266E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6439896011640807     
 Born           1   3.3279284994484744E-002
 Born           2   8.0395546673410010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0171944502873389     
 Born           1   3.1723721358368227E-002
 Born           2   7.3105779676849327E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6160726323966155     
 Born           1   3.1723721358361434E-002
 Born           2   7.3105779675102230E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0392764843717490     
 Born           1   3.1723721358372065E-002
 Born           2   7.3105779675148905E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0220820611502233     
 Born           1   3.3279284994493577E-002
 Born           2   8.0395546650912814E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3074696229917002     
 Born           1   3.1723721358368775E-002
 Born           2   7.3105779669304350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0392764843699700     
 Born           1   3.1723721358365986E-002
 Born           2   7.3105779677142726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3071903037551742     
 Born           1   3.3279284994491003E-002
 Born           2   8.0395546679761903E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0171944502873207     
 Born           1   3.1723721358378011E-002
 Born           2   7.3105779665800399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0392764843717588     
 Born           1   3.1723721358368061E-002
 Born           2   7.3105779672382522E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6160726323963308     
 Born           1   3.1723721358379225E-002
 Born           2   7.3105779669261009E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0220820611502073     
 Born           1   3.3279284994495915E-002
 Born           2   8.0395546648805383E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.361454880725553     
 Born           1   2.6222469963689439E-002
 Born           2   4.6171740663088724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0796774033768273     
 Born           1   3.4208873642347690E-002
 Born           2   8.3899861474146173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0770814283874905     
 Born           1   3.2585077403730671E-002
 Born           2   7.6234567248496102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6696484264063547     
 Born           1   3.2585077403713004E-002
 Born           2   7.6234567262969767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1592388509053002     
 Born           1   3.2585077403729498E-002
 Born           2   7.6234567254724925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0821574553580140     
 Born           1   3.4208873642345747E-002
 Born           2   8.3899861473406734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4138035357081877     
 Born           1   3.2585077403718486E-002
 Born           2   7.6234567263689420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1592388509034670     
 Born           1   3.2585077403717258E-002
 Born           2   7.6234567261874710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4135199869513384     
 Born           1   3.4208873642347509E-002
 Born           2   8.3899861472667755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0770814283874728     
 Born           1   3.2585077403726001E-002
 Born           2   7.6234567255897517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1592388509053206     
 Born           1   3.2585077403724572E-002
 Born           2   7.6234567255437707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6696484264060594     
 Born           1   3.2585077403720748E-002
 Born           2   7.6234567263744389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0821574553579931     
 Born           1   3.4208873642336934E-002
 Born           2   8.3899861474030326E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.85216062207746     
 Born           1   2.6222469963689439E-002
 Born           2   4.6171740663088724E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0796774033768273     
 Born           1   3.4208873642347690E-002
 Born           2   8.3899861474146173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0770814283874905     
 Born           1   3.2585077403730671E-002
 Born           2   7.6234567248496102E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6696484264063547     
 Born           1   3.2585077403713004E-002
 Born           2   7.6234567262969767E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1592388509053002     
 Born           1   3.2585077403729498E-002
 Born           2   7.6234567254724925E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0821574553580140     
 Born           1   3.4208873642345747E-002
 Born           2   8.3899861473406734E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4138035357081877     
 Born           1   3.2585077403718486E-002
 Born           2   7.6234567263689420E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1592388509034670     
 Born           1   3.2585077403717258E-002
 Born           2   7.6234567261874710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4135199869513384     
 Born           1   3.4208873642347509E-002
 Born           2   8.3899861472667755E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0770814283874728     
 Born           1   3.2585077403726001E-002
 Born           2   7.6234567255897517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1592388509053206     
 Born           1   3.2585077403724572E-002
 Born           2   7.6234567255437707E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6696484264060594     
 Born           1   3.2585077403720748E-002
 Born           2   7.6234567263744389E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0821574553579931     
 Born           1   3.4208873642336934E-002
 Born           2   8.3899861474030326E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.495877228992455     
 Born           1   2.6797125936961402E-002
 Born           2   4.7837415960451633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9575570442664709     
 Born           1   3.5124282280520065E-002
 Born           2   8.7489980446482115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1337299204700950     
 Born           1   3.3430666737257128E-002
 Born           2   7.9435583684348373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7205352859177179     
 Born           1   3.3430666737251848E-002
 Born           2   7.9435583678599337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2727264548137711     
 Born           1   3.3430666737256268E-002
 Born           2   7.9435583676337827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1389965742251769     
 Born           1   3.5124282280509109E-002
 Born           2   8.7489980448563674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5144968115414414     
 Born           1   3.3430666737244617E-002
 Born           2   7.9435583666836096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2727264548118793     
 Born           1   3.3430666737256969E-002
 Born           2   7.9435583673341322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5142094576655163     
 Born           1   3.5124282280524909E-002
 Born           2   8.7489980439481990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1337299204700759     
 Born           1   3.3430666737245915E-002
 Born           2   7.9435583681613107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2727264548137835     
 Born           1   3.3430666737248545E-002
 Born           2   7.9435583680514919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7205352859174039     
 Born           1   3.3430666737253992E-002
 Born           2   7.9435583679063619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1389965742251613     
 Born           1   3.5124282280509636E-002
 Born           2   8.7489980450927181E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.17163748650773     
 Born           1   2.6797125936961402E-002
 Born           2   4.7837415960451633E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9575570442664709     
 Born           1   3.5124282280520065E-002
 Born           2   8.7489980446482115E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1337299204700950     
 Born           1   3.3430666737257128E-002
 Born           2   7.9435583684348373E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7205352859177179     
 Born           1   3.3430666737251848E-002
 Born           2   7.9435583678599337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2727264548137711     
 Born           1   3.3430666737256268E-002
 Born           2   7.9435583676337827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1389965742251769     
 Born           1   3.5124282280509109E-002
 Born           2   8.7489980448563674E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5144968115414414     
 Born           1   3.3430666737244617E-002
 Born           2   7.9435583666836096E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2727264548118793     
 Born           1   3.3430666737256969E-002
 Born           2   7.9435583673341322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5142094576655163     
 Born           1   3.5124282280524909E-002
 Born           2   8.7489980439481990E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1337299204700759     
 Born           1   3.3430666737245915E-002
 Born           2   7.9435583681613107E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2727264548137835     
 Born           1   3.3430666737248545E-002
 Born           2   7.9435583680514919E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7205352859174039     
 Born           1   3.3430666737253992E-002
 Born           2   7.9435583679063619E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1389965742251613     
 Born           1   3.5124282280509636E-002
 Born           2   8.7489980450927181E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.762717804871016     
 Born           1   2.7269246866647757E-002
 Born           2   4.9368688271440044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8573270669592201     
 Born           1   3.5934621078084698E-002
 Born           2   9.0924278948984881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1793779150034891     
 Born           1   3.4174318413991121E-002
 Born           2   8.2490116749344219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619681599788111     
 Born           1   3.4174318413977167E-002
 Born           2   8.2490116748968150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3642008112700523     
 Born           1   3.4174318413985848E-002
 Born           2   8.2490116752790641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1848229445326379     
 Born           1   3.5934621078087869E-002
 Born           2   9.0924278958454791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5958741270051346     
 Born           1   3.4174318413971325E-002
 Born           2   8.2490116759835529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3642008112681143     
 Born           1   3.4174318413973712E-002
 Born           2   8.2490116756270198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5955840827249466     
 Born           1   3.5934621078082159E-002
 Born           2   9.0924278952051046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1793779150034673     
 Born           1   3.4174318413975592E-002
 Born           2   8.2490116762888222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3642008112700674     
 Born           1   3.4174318413969722E-002
 Born           2   8.2490116754971540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619681599784824     
 Born           1   3.4174318413987922E-002
 Born           2   8.2490116751363925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1848229445326197     
 Born           1   3.5934621078087932E-002
 Born           2   9.0924278947548232E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.81533196669693     
 Born           1   2.7269246866647757E-002
 Born           2   4.9368688271440044E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8573270669592201     
 Born           1   3.5934621078084698E-002
 Born           2   9.0924278948984881E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1793779150034891     
 Born           1   3.4174318413991121E-002
 Born           2   8.2490116749344219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7619681599788111     
 Born           1   3.4174318413977167E-002
 Born           2   8.2490116748968150E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3642008112700523     
 Born           1   3.4174318413985848E-002
 Born           2   8.2490116752790641E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1848229445326379     
 Born           1   3.5934621078087869E-002
 Born           2   9.0924278958454791E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5958741270051346     
 Born           1   3.4174318413971325E-002
 Born           2   8.2490116759835529E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3642008112681143     
 Born           1   3.4174318413973712E-002
 Born           2   8.2490116756270198E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5955840827249466     
 Born           1   3.5934621078082159E-002
 Born           2   9.0924278952051046E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1793779150034673     
 Born           1   3.4174318413975592E-002
 Born           2   8.2490116762888222E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3642008112700674     
 Born           1   3.4174318413969722E-002
 Born           2   8.2490116754971540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7619681599784824     
 Born           1   3.4174318413987922E-002
 Born           2   8.2490116751363925E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1848229445326197     
 Born           1   3.5934621078087932E-002
 Born           2   9.0924278947548232E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.363412973192069     
 Born           1   2.7552341596112456E-002
 Born           2   5.0591513008760483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.698032584720870     
 Born           1   3.6527201433496893E-002
 Born           2   9.3884969940698896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2047145101138055     
 Born           1   3.4709537478728583E-002
 Born           2   8.5111301755978649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7858111271082353     
 Born           1   3.4709537478728576E-002
 Born           2   8.5111301751735136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4150215156220218     
 Born           1   3.4709537478741510E-002
 Born           2   8.5111301742733276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2103070634328947     
 Born           1   3.6527201433501459E-002
 Born           2   9.3884969937257475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6415203112751886     
 Born           1   3.4709537478728791E-002
 Born           2   8.5111301749888469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4150215156200501     
 Born           1   3.4709537478729610E-002
 Born           2   8.5111301746242785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6412294999389196     
 Born           1   3.6527201433497074E-002
 Born           2   9.3884969948692854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2047145101137851     
 Born           1   3.4709537478744598E-002
 Born           2   8.5111301752971099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4150215156220360     
 Born           1   3.4709537478725093E-002
 Born           2   8.5111301754755778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7858111271078938     
 Born           1   3.4709537478742163E-002
 Born           2   8.5111301749402245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2103070634328739     
 Born           1   3.6527201433500731E-002
 Born           2   9.3884969940020646E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.20326374465969     
 Born           1   2.7552341596112456E-002
 Born           2   5.0591513008760483E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.698032584720870     
 Born           1   3.6527201433496893E-002
 Born           2   9.3884969940698896E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2047145101138055     
 Born           1   3.4709537478728583E-002
 Born           2   8.5111301755978649E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7858111271082353     
 Born           1   3.4709537478728576E-002
 Born           2   8.5111301751735136E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4150215156220218     
 Born           1   3.4709537478741510E-002
 Born           2   8.5111301742733276E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2103070634328947     
 Born           1   3.6527201433501459E-002
 Born           2   9.3884969937257475E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6415203112751886     
 Born           1   3.4709537478728791E-002
 Born           2   8.5111301749888469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4150215156200501     
 Born           1   3.4709537478729610E-002
 Born           2   8.5111301746242785E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6412294999389196     
 Born           1   3.6527201433497074E-002
 Born           2   9.3884969948692854E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2047145101137851     
 Born           1   3.4709537478744598E-002
 Born           2   8.5111301752971099E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4150215156220360     
 Born           1   3.4709537478725093E-002
 Born           2   8.5111301754755778E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7858111271078938     
 Born           1   3.4709537478742163E-002
 Born           2   8.5111301749402245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2103070634328739     
 Born           1   3.6527201433500731E-002
 Born           2   9.3884969940020646E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.296738651559181     
 Born           1   2.7566783995964468E-002
 Born           2   5.1332360474231291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.380572784329461     
 Born           1   3.6791558649203977E-002
 Born           2   9.6035698303166957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2010467715822006     
 Born           1   3.4932400394152116E-002
 Born           2   8.6996513771593213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844379720426193     
 Born           1   3.4932400394132930E-002
 Born           2   8.6996513770387621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4077835321520080     
 Born           1   3.4932400394134346E-002
 Born           2   8.6996513766898740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2067368291573066     
 Born           1   3.6791558649199085E-002
 Born           2   9.6035698316862748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6360934902870516     
 Born           1   3.4932400394125311E-002
 Born           2   8.6996513762824674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4077835321500194     
 Born           1   3.4932400394126407E-002
 Born           2   8.6996513769098600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6358045626960767     
 Born           1   3.6791558649205566E-002
 Born           2   9.6035698302089138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2010467715821784     
 Born           1   3.4932400394138342E-002
 Born           2   8.6996513766948911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4077835321520276     
 Born           1   3.4932400394132347E-002
 Born           2   8.6996513762400046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7844379720422689     
 Born           1   3.4932400394143692E-002
 Born           2   8.6996513763363157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2067368291572911     
 Born           1   3.6791558649196456E-002
 Born           2   9.6035698310524054E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.36394105812224     
 Born           1   2.7566783995964468E-002
 Born           2   5.1332360474231291E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.380572784329461     
 Born           1   3.6791558649203977E-002
 Born           2   9.6035698303166957E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2010467715822006     
 Born           1   3.4932400394152116E-002
 Born           2   8.6996513771593213E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7844379720426193     
 Born           1   3.4932400394132930E-002
 Born           2   8.6996513770387621E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4077835321520080     
 Born           1   3.4932400394134346E-002
 Born           2   8.6996513766898740E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2067368291573066     
 Born           1   3.6791558649199085E-002
 Born           2   9.6035698316862748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6360934902870516     
 Born           1   3.4932400394125311E-002
 Born           2   8.6996513762824674E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4077835321500194     
 Born           1   3.4932400394126407E-002
 Born           2   8.6996513769098600E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6358045626960767     
 Born           1   3.6791558649205566E-002
 Born           2   9.6035698302089138E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2010467715821784     
 Born           1   3.4932400394138342E-002
 Born           2   8.6996513766948911E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4077835321520276     
 Born           1   3.4932400394132347E-002
 Born           2   8.6996513762400046E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7844379720422689     
 Born           1   3.4932400394143692E-002
 Born           2   8.6996513763363157E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2067368291572911     
 Born           1   3.6791558649196456E-002
 Born           2   9.6035698310524054E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.604111179241158     
 Born           1   2.7270037015053435E-002
 Born           2   5.1476616626525136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.818117616536362     
 Born           1   3.6657287012932825E-002
 Born           2   9.7123274921304511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1635168150230899     
 Born           1   3.4777407157686339E-002
 Born           2   8.7919398914374606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535366783352764     
 Born           1   3.4777407157687235E-002
 Born           2   8.7919398903759603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3327574020293431     
 Born           1   3.4777407157695055E-002
 Born           2   8.7919398906524996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1692406667895940     
 Born           1   3.6657287012920800E-002
 Born           2   9.7123274922911488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5709931248968623     
 Born           1   3.4777407157691238E-002
 Born           2   8.7919398906905375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3327574020273527     
 Born           1   3.4777407157693098E-002
 Born           2   8.7919398902465946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5707090928594258     
 Born           1   3.6657287012933075E-002
 Born           2   9.7123274921660590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1635168150230646     
 Born           1   3.4777407157704741E-002
 Born           2   8.7919398903949216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3327574020293600     
 Born           1   3.4777407157687991E-002
 Born           2   8.7919398913753141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535366783349144     
 Born           1   3.4777407157696574E-002
 Born           2   8.7919398905867292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1692406667895763     
 Born           1   3.6657287012921785E-002
 Born           2   9.7123274916822636E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   785.59137990646627     
 Born           1   2.7270037015053435E-002
 Born           2   5.1476616626525136E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.818117616536362     
 Born           1   3.6657287012932825E-002
 Born           2   9.7123274921304511E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1635168150230899     
 Born           1   3.4777407157686339E-002
 Born           2   8.7919398914374606E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7535366783352764     
 Born           1   3.4777407157687235E-002
 Born           2   8.7919398903759603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3327574020293431     
 Born           1   3.4777407157695055E-002
 Born           2   8.7919398906524996E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1692406667895940     
 Born           1   3.6657287012920800E-002
 Born           2   9.7123274922911488E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5709931248968623     
 Born           1   3.4777407157691238E-002
 Born           2   8.7919398906905375E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3327574020273527     
 Born           1   3.4777407157693098E-002
 Born           2   8.7919398902465946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5707090928594258     
 Born           1   3.6657287012933075E-002
 Born           2   9.7123274921660590E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1635168150230646     
 Born           1   3.4777407157704741E-002
 Born           2   8.7919398903949216E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3327574020293600     
 Born           1   3.4777407157687991E-002
 Born           2   8.7919398913753141E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7535366783349144     
 Born           1   3.4777407157696574E-002
 Born           2   8.7919398905867292E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1692406667895763     
 Born           1   3.6657287012921785E-002
 Born           2   9.7123274916822636E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.716492215752723     
 Born           1   2.6680758240343203E-002
 Born           2   5.1021073314118175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.972385164885072     
 Born           1   3.6128276062594930E-002
 Born           2   9.7080793701740222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0938158439362380     
 Born           1   3.4249714083403604E-002
 Born           2   8.7822697267706369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6944887704167138     
 Born           1   3.4249714083395603E-002
 Born           2   8.7822697264847870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933232123028068     
 Born           1   3.4249714083411299E-002
 Born           2   8.7822697263270776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0995074592842662     
 Born           1   3.6128276062594819E-002
 Born           2   9.7080793686262423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4491490378044176     
 Born           1   3.4249714083395146E-002
 Born           2   8.7822697261511807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933232123008493     
 Born           1   3.4249714083398428E-002
 Born           2   8.7822697265446201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4488726788240394     
 Born           1   3.6128276062594888E-002
 Born           2   9.7080793696967239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0938158439362113     
 Born           1   3.4249714083406900E-002
 Born           2   8.7822697264753802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933232123028210     
 Born           1   3.4249714083402834E-002
 Born           2   8.7822697263352146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6944887704163487     
 Born           1   3.4249714083410064E-002
 Born           2   8.7822697257760237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0995074592842498     
 Born           1   3.6128276062591884E-002
 Born           2   9.7080793683726894E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   745.73878901400190     
 Born           1   2.6680758240343203E-002
 Born           2   5.1021073314118175E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.972385164885072     
 Born           1   3.6128276062594930E-002
 Born           2   9.7080793701740222E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0938158439362380     
 Born           1   3.4249714083403604E-002
 Born           2   8.7822697267706369E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6944887704167138     
 Born           1   3.4249714083395603E-002
 Born           2   8.7822697264847870E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1933232123028068     
 Born           1   3.4249714083411299E-002
 Born           2   8.7822697263270776E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0995074592842662     
 Born           1   3.6128276062594819E-002
 Born           2   9.7080793686262423E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4491490378044176     
 Born           1   3.4249714083395146E-002
 Born           2   8.7822697261511807E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1933232123008493     
 Born           1   3.4249714083398428E-002
 Born           2   8.7822697265446201E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4488726788240394     
 Born           1   3.6128276062594888E-002
 Born           2   9.7080793696967239E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0938158439362113     
 Born           1   3.4249714083406900E-002
 Born           2   8.7822697264753802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1933232123028210     
 Born           1   3.4249714083402834E-002
 Born           2   8.7822697263352146E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6944887704163487     
 Born           1   3.4249714083410064E-002
 Born           2   8.7822697257760237E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0995074592842498     
 Born           1   3.6128276062591884E-002
 Born           2   9.7080793683726894E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.696139739418832     
 Born           1   2.5879317282749066E-002
 Born           2   5.0084816875880642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.871191933066422     
 Born           1   3.5290279981516716E-002
 Born           2   9.6066814009579358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0004918474638060     
 Born           1   3.3431949359752723E-002
 Born           2   8.6852905524339934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6146604366278927     
 Born           1   3.3431949359733169E-002
 Born           2   8.6852905530992544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0065879281474217     
 Born           1   3.3431949359745819E-002
 Born           2   8.6852905536880792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0060961820837035     
 Born           1   3.5290279981518610E-002
 Born           2   9.6066814011017783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2855759725110385     
 Born           1   3.3431949359733225E-002
 Born           2   8.6852905526306704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0065879281454961     
 Born           1   3.3431949359737166E-002
 Born           2   8.6852905530603559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2853092274844675     
 Born           1   3.5290279981520886E-002
 Born           2   9.6066814004427446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0004918474637758     
 Born           1   3.3431949359747144E-002
 Born           2   8.6852905534454131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0065879281474253     
 Born           1   3.3431949359735237E-002
 Born           2   8.6852905531976281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6146604366275281     
 Born           1   3.3431949359744362E-002
 Born           2   8.6852905534201593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0060961820836871     
 Born           1   3.5290279981516758E-002
 Born           2   9.6066814004506105E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   704.83560973981685     
 Born           1   2.5879317282749066E-002
 Born           2   5.0084816875880642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.871191933066422     
 Born           1   3.5290279981516716E-002
 Born           2   9.6066814009579358E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0004918474638060     
 Born           1   3.3431949359752723E-002
 Born           2   8.6852905524339934E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6146604366278927     
 Born           1   3.3431949359733169E-002
 Born           2   8.6852905530992544E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0065879281474217     
 Born           1   3.3431949359745819E-002
 Born           2   8.6852905536880792E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0060961820837035     
 Born           1   3.5290279981518610E-002
 Born           2   9.6066814011017783E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2855759725110385     
 Born           1   3.3431949359733225E-002
 Born           2   8.6852905526306704E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0065879281454961     
 Born           1   3.3431949359737166E-002
 Born           2   8.6852905530603559E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2853092274844675     
 Born           1   3.5290279981520886E-002
 Born           2   9.6066814004427446E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0004918474637758     
 Born           1   3.3431949359747144E-002
 Born           2   8.6852905534454131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0065879281474253     
 Born           1   3.3431949359735237E-002
 Born           2   8.6852905531976281E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6146604366275281     
 Born           1   3.3431949359744362E-002
 Born           2   8.6852905534201593E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0060961820836871     
 Born           1   3.5290279981516758E-002
 Born           2   9.6066814004506105E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.177823596444291     
 Born           1   2.4982834805050910E-002
 Born           2   4.8869349665298698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.598716079546953     
 Born           1   3.4284883243891444E-002
 Born           2   9.4411773653282132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8964431933645431     
 Born           1   3.2459230379586430E-002
 Born           2   8.5311115085730642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5252376029329748     
 Born           1   3.2459230379578791E-002
 Born           2   8.5311115088836109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7983690594464568     
 Born           1   3.2459230379581414E-002
 Born           2   8.5311115078211876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9019259768314618     
 Born           1   3.4284883243897377E-002
 Born           2   9.4411773650837568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1029684867247447     
 Born           1   3.2459230379575169E-002
 Born           2   8.5311115086397101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7983690594445889     
 Born           1   3.2459230379580213E-002
 Born           2   8.5311115085904006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027120978967133     
 Born           1   3.4284883243885747E-002
 Born           2   9.4411773653370928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8964431933645134     
 Born           1   3.2459230379588595E-002
 Born           2   8.5311115082090433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7983690594464701     
 Born           1   3.2459230379579186E-002
 Born           2   8.5311115080779335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5252376029326196     
 Born           1   3.2459230379587631E-002
 Born           2   8.5311115084975617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9019259768314467     
 Born           1   3.4284883243899590E-002
 Born           2   9.4411773649222933E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   666.20484004362709     
 Born           1   2.4982834805050910E-002
 Born           2   4.8869349665298698E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.598716079546953     
 Born           1   3.4284883243891444E-002
 Born           2   9.4411773653282132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8964431933645431     
 Born           1   3.2459230379586430E-002
 Born           2   8.5311115085730642E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5252376029329748     
 Born           1   3.2459230379578791E-002
 Born           2   8.5311115088836109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7983690594464568     
 Born           1   3.2459230379581414E-002
 Born           2   8.5311115078211876E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9019259768314618     
 Born           1   3.4284883243897377E-002
 Born           2   9.4411773650837568E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1029684867247447     
 Born           1   3.2459230379575169E-002
 Born           2   8.5311115086397101E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7983690594445889     
 Born           1   3.2459230379580213E-002
 Born           2   8.5311115085904006E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1027120978967133     
 Born           1   3.4284883243885747E-002
 Born           2   9.4411773653370928E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8964431933645134     
 Born           1   3.2459230379588595E-002
 Born           2   8.5311115082090433E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7983690594464701     
 Born           1   3.2459230379579186E-002
 Born           2   8.5311115080779335E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5252376029326196     
 Born           1   3.2459230379587631E-002
 Born           2   8.5311115084975617E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9019259768314467     
 Born           1   3.4284883243899590E-002
 Born           2   9.4411773649222933E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   48.064919347496229     
 Born           1   2.4111382799624936E-002
 Born           2   4.7595833098753267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.250279213788604     
 Born           1   3.3267251454753524E-002
 Born           2   9.2509956180610403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7952285469653955     
 Born           1   3.1479021271590933E-002
 Born           2   8.3555042387433443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380158615148146     
 Born           1   3.1479021271578443E-002
 Born           2   8.3555042391817076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5958079677832648     
 Born           1   3.1479021271587471E-002
 Born           2   8.3555042386505041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8005795394474831     
 Born           1   3.3267251454756515E-002
 Born           2   9.2509956173767298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9252030775788729     
 Born           1   3.1479021271577305E-002
 Born           2   8.3555042395201115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5958079677814414     
 Born           1   3.1479021271577909E-002
 Born           2   8.3555042394630580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9249565601823466     
 Born           1   3.3267251454756168E-002
 Born           2   9.2509956177778819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7952285469653648     
 Born           1   3.1479021271585680E-002
 Born           2   8.3555042391485689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5958079677832711     
 Born           1   3.1479021271574689E-002
 Born           2   8.3555042385511884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380158615144629     
 Born           1   3.1479021271583189E-002
 Born           2   8.3555042387816830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8005795394474622     
 Born           1   3.3267251454752206E-002
 Born           2   9.2509956177953104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   632.62665990503240     
 Born           1   2.4111382799624936E-002
 Born           2   4.7595833098753267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.250279213788604     
 Born           1   3.3267251454753524E-002
 Born           2   9.2509956180610403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7952285469653955     
 Born           1   3.1479021271590933E-002
 Born           2   8.3555042387433443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4380158615148146     
 Born           1   3.1479021271578443E-002
 Born           2   8.3555042391817076E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5958079677832648     
 Born           1   3.1479021271587471E-002
 Born           2   8.3555042386505041E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8005795394474831     
 Born           1   3.3267251454756515E-002
 Born           2   9.2509956173767298E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9252030775788729     
 Born           1   3.1479021271577305E-002
 Born           2   8.3555042395201115E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5958079677814414     
 Born           1   3.1479021271577909E-002
 Born           2   8.3555042394630580E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9249565601823466     
 Born           1   3.3267251454756168E-002
 Born           2   9.2509956177778819E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7952285469653648     
 Born           1   3.1479021271585680E-002
 Born           2   8.3555042391485689E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5958079677832711     
 Born           1   3.1479021271574689E-002
 Born           2   8.3555042385511884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4380158615144629     
 Born           1   3.1479021271583189E-002
 Born           2   8.3555042387816830E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8005795394474622     
 Born           1   3.3267251454752206E-002
 Born           2   9.2509956177953104E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.196317193853488     
 Born           1   2.3363784926390942E-002
 Born           2   4.6455387640458207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.909317306127528     
 Born           1   3.2371777148397118E-002
 Born           2   9.0721855191360098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7082437105599158     
 Born           1   3.0618678430092593E-002
 Born           2   8.1910912941963990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3629326929360683     
 Born           1   3.0618678430083125E-002
 Born           2   8.1910912940828492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4217178460010942     
 Born           1   3.0618678430091365E-002
 Born           2   8.1910912933849767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134742602649569     
 Born           1   3.2371777148393975E-002
 Born           2   9.0721855189199513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7723603590393848     
 Born           1   3.0618678430083569E-002
 Born           2   8.1910912942431701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4217178459993258     
 Born           1   3.0618678430082688E-002
 Born           2   8.1910912943190535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7721222178381124     
 Born           1   3.2371777148401927E-002
 Born           2   9.0721855186452321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7082437105598895     
 Born           1   3.0618678430087105E-002
 Born           2   8.1910912943418542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4217178460011013     
 Born           1   3.0618678430082012E-002
 Born           2   8.1910912936468454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3629326929357233     
 Born           1   3.0618678430089138E-002
 Born           2   8.1910912939877402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134742602649475     
 Born           1   3.2371777148401427E-002
 Born           2   9.0721855192718291E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   605.95052569507425     
 Born           1   2.3363784926390942E-002
 Born           2   4.6455387640458207E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.909317306127528     
 Born           1   3.2371777148397118E-002
 Born           2   9.0721855191360098E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7082437105599158     
 Born           1   3.0618678430092593E-002
 Born           2   8.1910912941963990E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3629326929360683     
 Born           1   3.0618678430083125E-002
 Born           2   8.1910912940828492E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4217178460010942     
 Born           1   3.0618678430091365E-002
 Born           2   8.1910912933849767E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7134742602649569     
 Born           1   3.2371777148393975E-002
 Born           2   9.0721855189199513E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7723603590393848     
 Born           1   3.0618678430083569E-002
 Born           2   8.1910912942431701E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4217178459993258     
 Born           1   3.0618678430082688E-002
 Born           2   8.1910912943190535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7721222178381124     
 Born           1   3.2371777148401927E-002
 Born           2   9.0721855186452321E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7082437105598895     
 Born           1   3.0618678430087105E-002
 Born           2   8.1910912943418542E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4217178460011013     
 Born           1   3.0618678430082012E-002
 Born           2   8.1910912936468454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3629326929357233     
 Born           1   3.0618678430089138E-002
 Born           2   8.1910912939877402E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7134742602649475     
 Born           1   3.2371777148401427E-002
 Born           2   9.0721855192718291E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.156634172229488     
 Born           1   2.2809087342006106E-002
 Born           2   4.5587369309734672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.638920108489843     
 Born           1   3.1696601143285853E-002
 Born           2   8.9322385958548768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435926902236435     
 Born           1   2.9970977741355740E-002
 Born           2   8.0627026397980480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3070703849871657     
 Born           1   2.9970977741344676E-002
 Born           2   8.0627026402028037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923229658394471     
 Born           1   2.9970977741359241E-002
 Born           2   8.0627026393827999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6487304048095797     
 Born           1   3.1696601143289517E-002
 Born           2   8.9322385961827409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6587288812630065     
 Born           1   2.9970977741345904E-002
 Born           2   8.0627026396526592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923229658377107     
 Born           1   2.9970977741348454E-002
 Born           2   8.0627026401093062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6584969160029788     
 Born           1   3.1696601143290870E-002
 Born           2   8.9322385956838452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435926902236213     
 Born           1   2.9970977741358720E-002
 Born           2   8.0627026397639756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2923229658394666     
 Born           1   2.9970977741346400E-002
 Born           2   8.0627026397996310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3070703849868313     
 Born           1   2.9970977741350643E-002
 Born           2   8.0627026396366103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6487304048095779     
 Born           1   3.1696601143297969E-002
 Born           2   8.9322385960579600E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   587.15823947748731     
 Born           1   2.2809087342006106E-002
 Born           2   4.5587369309734672E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.638920108489843     
 Born           1   3.1696601143285853E-002
 Born           2   8.9322385958548768E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6435926902236435     
 Born           1   2.9970977741355740E-002
 Born           2   8.0627026397980480E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3070703849871657     
 Born           1   2.9970977741344676E-002
 Born           2   8.0627026402028037E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2923229658394471     
 Born           1   2.9970977741359241E-002
 Born           2   8.0627026393827999E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6487304048095797     
 Born           1   3.1696601143289517E-002
 Born           2   8.9322385961827409E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6587288812630065     
 Born           1   2.9970977741345904E-002
 Born           2   8.0627026396526592E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2923229658377107     
 Born           1   2.9970977741348454E-002
 Born           2   8.0627026401093062E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6584969160029788     
 Born           1   3.1696601143290870E-002
 Born           2   8.9322385956838452E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6435926902236213     
 Born           1   2.9970977741358720E-002
 Born           2   8.0627026397639756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2923229658394666     
 Born           1   2.9970977741346400E-002
 Born           2   8.0627026397996310E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3070703849868313     
 Born           1   2.9970977741350643E-002
 Born           2   8.0627026396366103E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6487304048095779     
 Born           1   3.1696601143297969E-002
 Born           2   8.9322385960579600E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   21.254492639092344     
 Born           1   2.2488874617782741E-002
 Born           2   4.5079115108577604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.477609421418196     
 Born           1   3.1303195223117690E-002
 Born           2   8.8490320733445677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6062267418523635     
 Born           1   2.9593901647172082E-002
 Born           2   7.9864587877267015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2747650754400963     
 Born           1   2.9593901647167194E-002
 Born           2   7.9864587875648911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2175363114030313     
 Born           1   2.9593901647173071E-002
 Born           2   7.9864587877820866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113097012023423     
 Born           1   3.1303195223114547E-002
 Born           2   8.8490320736959047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5930434451778099     
 Born           1   2.9593901647165057E-002
 Born           2   7.9864587880250048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2175363114013162     
 Born           1   2.9593901647165993E-002
 Born           2   7.9864587879574414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5928150329273283     
 Born           1   3.1303195223115955E-002
 Born           2   8.8490320732666203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6062267418523328     
 Born           1   2.9593901647178445E-002
 Born           2   7.9864587879252663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2175363114030437     
 Born           1   2.9593901647161296E-002
 Born           2   7.9864587883993893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2747650754397566     
 Born           1   2.9593901647174268E-002
 Born           2   7.9864587877828929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113097012023312     
 Born           1   3.1303195223117961E-002
 Born           2   8.8490320728359467E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   576.64722191478495     
 Born           1   2.2488874617782741E-002
 Born           2   4.5079115108577604E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.477609421418196     
 Born           1   3.1303195223117690E-002
 Born           2   8.8490320733445677E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6062267418523635     
 Born           1   2.9593901647172082E-002
 Born           2   7.9864587877267015E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2747650754400963     
 Born           1   2.9593901647167194E-002
 Born           2   7.9864587875648911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2175363114030313     
 Born           1   2.9593901647173071E-002
 Born           2   7.9864587877820866E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6113097012023423     
 Born           1   3.1303195223114547E-002
 Born           2   8.8490320736959047E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5930434451778099     
 Born           1   2.9593901647165057E-002
 Born           2   7.9864587880250048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2175363114013162     
 Born           1   2.9593901647165993E-002
 Born           2   7.9864587879574414E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5928150329273283     
 Born           1   3.1303195223115955E-002
 Born           2   8.8490320732666203E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6062267418523328     
 Born           1   2.9593901647178445E-002
 Born           2   7.9864587879252663E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2175363114030437     
 Born           1   2.9593901647161296E-002
 Born           2   7.9864587883993893E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2747650754397566     
 Born           1   2.9593901647174268E-002
 Born           2   7.9864587877828929E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6113097012023312     
 Born           1   3.1303195223117961E-002
 Born           2   8.8490320728359467E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.745340569151900     
 Born           1   2.1231395698515298E-002
 Born           2   4.3040683997954231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8174138471372476     
 Born           1   2.9735979830272121E-002
 Born           2   8.5077468170657283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4591782782980314     
 Born           1   2.8093637626126326E-002
 Born           2   7.6742550693443393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1475184672318606     
 Born           1   2.8093637626120171E-002
 Born           2   7.6742550698192239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9232172762513198     
 Born           1   2.8093637626128355E-002
 Born           2   7.6742550696725517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4640391389572383     
 Born           1   2.9735979830270313E-002
 Born           2   8.5077468177559721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3344843470427064     
 Born           1   2.8093637626123272E-002
 Born           2   7.6742550691995983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9232172762496660     
 Born           1   2.8093637626123796E-002
 Born           2   7.6742550694190883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3342698180675407     
 Born           1   2.9735979830273363E-002
 Born           2   8.5077468170921829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4591782782979994     
 Born           1   2.8093637626128768E-002
 Born           2   7.6742550695778385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9232172762513109     
 Born           1   2.8093637626123658E-002
 Born           2   7.6742550698861273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1475184672315311     
 Born           1   2.8093637626128549E-002
 Born           2   7.6742550699311976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4640391389572178     
 Born           1   2.9735979830271500E-002
 Born           2   8.5077468174434928E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   537.44696658570820     
 Born           1   2.1231395698515298E-002
 Born           2   4.3040683997954231E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8174138471372476     
 Born           1   2.9735979830272121E-002
 Born           2   8.5077468170657283E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4591782782980314     
 Born           1   2.8093637626126326E-002
 Born           2   7.6742550693443393E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1475184672318606     
 Born           1   2.8093637626120171E-002
 Born           2   7.6742550698192239E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9232172762513198     
 Born           1   2.8093637626128355E-002
 Born           2   7.6742550696725517E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4640391389572383     
 Born           1   2.9735979830270313E-002
 Born           2   8.5077468177559721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3344843470427064     
 Born           1   2.8093637626123272E-002
 Born           2   7.6742550691995983E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9232172762496660     
 Born           1   2.8093637626123796E-002
 Born           2   7.6742550694190883E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3342698180675407     
 Born           1   2.9735979830273363E-002
 Born           2   8.5077468170921829E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4591782782979994     
 Born           1   2.8093637626128768E-002
 Born           2   7.6742550695778385E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9232172762513109     
 Born           1   2.8093637626123658E-002
 Born           2   7.6742550698861273E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1475184672315311     
 Born           1   2.8093637626128549E-002
 Born           2   7.6742550699311976E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4640391389572178     
 Born           1   2.9735979830271500E-002
 Born           2   8.5077468174434928E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.28439402742686     
 Born           1   1.6978503768313804E-002
 Born           2   3.5786950326068807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4651568985652146     
 Born           1   2.4238496708674485E-002
 Born           2   7.2283946462143141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9588482951874500     
 Born           1   2.2847096222799058E-002
 Born           2   6.5081468831833594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7135652228953908     
 Born           1   2.2847096222791369E-002
 Born           2   6.5081468829372659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9217430428227260     
 Born           1   2.2847096222796900E-002
 Born           2   6.5081468830788545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9628949204591348     
 Born           1   2.4238496708670822E-002
 Born           2   7.2283946464645507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4541888575750175     
 Born           1   2.2847096222791942E-002
 Born           2   6.5081468830269456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9217430428213822     
 Born           1   2.2847096222788455E-002
 Born           2   6.5081468832570310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4540206859886626     
 Born           1   2.4238496708673014E-002
 Born           2   7.2283946462422228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9588482951874264     
 Born           1   2.2847096222798100E-002
 Born           2   6.5081468833760696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9217430428227287     
 Born           1   2.2847096222788885E-002
 Born           2   6.5081468830541767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7135652228951077     
 Born           1   2.2847096222797302E-002
 Born           2   6.5081468830095320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9628949204591255     
 Born           1   2.4238496708671183E-002
 Born           2   7.2283946461999430E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.61373909789830     
 Born           1   1.6978503768313804E-002
 Born           2   3.5786950326068807E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4651568985652146     
 Born           1   2.4238496708674485E-002
 Born           2   7.2283946462143141E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9588482951874500     
 Born           1   2.2847096222799058E-002
 Born           2   6.5081468831833594E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7135652228953908     
 Born           1   2.2847096222791369E-002
 Born           2   6.5081468829372659E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9217430428227260     
 Born           1   2.2847096222796900E-002
 Born           2   6.5081468830788545E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9628949204591348     
 Born           1   2.4238496708670822E-002
 Born           2   7.2283946464645507E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4541888575750175     
 Born           1   2.2847096222791942E-002
 Born           2   6.5081468830269456E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9217430428213822     
 Born           1   2.2847096222788455E-002
 Born           2   6.5081468832570310E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4540206859886626     
 Born           1   2.4238496708673014E-002
 Born           2   7.2283946462422228E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9588482951874264     
 Born           1   2.2847096222798100E-002
 Born           2   6.5081468833760696E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9217430428227287     
 Born           1   2.2847096222788885E-002
 Born           2   6.5081468830541767E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7135652228951077     
 Born           1   2.2847096222797302E-002
 Born           2   6.5081468830095320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9628949204591255     
 Born           1   2.4238496708671183E-002
 Born           2   7.2283946461999430E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.239375846330347     
 Born           1   1.3139270820791095E-002
 Born           2   2.8894161294326441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4183453987150276     
 Born           1   1.9090002846218593E-002
 Born           2   5.9554939885892557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5054368891064835     
 Born           1   1.7948846359925923E-002
 Born           2   5.3514536335563136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3192576060640668     
 Born           1   1.7948846359922090E-002
 Born           2   5.3514536333797154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0141198930177642     
 Born           1   1.7948846359924001E-002
 Born           2   5.3514536334872777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5086832138375126     
 Born           1   1.9090002846214035E-002
 Born           2   5.9554939885591982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6558746408888521     
 Born           1   1.7948846359919852E-002
 Born           2   5.3514536330964086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0141198930167015     
 Born           1   1.7948846359923991E-002
 Born           2   5.3514536331679666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6557475277269087     
 Born           1   1.9090002846217237E-002
 Born           2   5.9554939883171413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5054368891064667     
 Born           1   1.7948846359930788E-002
 Born           2   5.3514536330411821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0141198930177628     
 Born           1   1.7948846359922593E-002
 Born           2   5.3514536332469393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3192576060638430     
 Born           1   1.7948846359925798E-002
 Born           2   5.3514536331281920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5086832138374977     
 Born           1   1.9090002846217678E-002
 Born           2   5.9554939883157643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.25486686794522     
 Born           1   1.3139270820791095E-002
 Born           2   2.8894161294326441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4183453987150276     
 Born           1   1.9090002846218593E-002
 Born           2   5.9554939885892557E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5054368891064835     
 Born           1   1.7948846359925923E-002
 Born           2   5.3514536335563136E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3192576060640668     
 Born           1   1.7948846359922090E-002
 Born           2   5.3514536333797154E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0141198930177642     
 Born           1   1.7948846359924001E-002
 Born           2   5.3514536334872777E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5086832138375126     
 Born           1   1.9090002846214035E-002
 Born           2   5.9554939885591982E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6558746408888521     
 Born           1   1.7948846359919852E-002
 Born           2   5.3514536330964086E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0141198930167015     
 Born           1   1.7948846359923991E-002
 Born           2   5.3514536331679666E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6557475277269087     
 Born           1   1.9090002846217237E-002
 Born           2   5.9554939883171413E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5054368891064667     
 Born           1   1.7948846359930788E-002
 Born           2   5.3514536330411821E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0141198930177628     
 Born           1   1.7948846359922593E-002
 Born           2   5.3514536332469393E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3192576060638430     
 Born           1   1.7948846359925798E-002
 Born           2   5.3514536331281920E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5086832138374977     
 Born           1   1.9090002846217678E-002
 Born           2   5.9554939883157643E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.124877714241205     
 Born           1   1.2642311977310611E-002
 Born           2   2.8416250160240999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5748895122404454     
 Born           1   1.8566713731102066E-002
 Born           2   5.9056052285788687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4420484608338469     
 Born           1   1.7432651835321705E-002
 Born           2   5.3029380432148847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2653207260743971     
 Born           1   1.7432651835316858E-002
 Born           2   5.3029380432268543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873088749103175     
 Born           1   1.7432651835318506E-002
 Born           2   5.3029380436242557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4452606237455361     
 Born           1   1.8566713731102462E-002
 Born           2   5.9056052283655736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5447872531030709     
 Born           1   1.7432651835316851E-002
 Born           2   5.3029380433644510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873088749092930     
 Born           1   1.7432651835316157E-002
 Born           2   5.3029380434762689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446671983298512     
 Born           1   1.8566713731102705E-002
 Born           2   5.9056052284759515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4420484608338278     
 Born           1   1.7432651835319855E-002
 Born           2   5.3029380433186875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873088749103233     
 Born           1   1.7432651835311418E-002
 Born           2   5.3029380434774805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2653207260741615     
 Born           1   1.7432651835321004E-002
 Born           2   5.3029380434084859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4452606237455301     
 Born           1   1.8566713731101633E-002
 Born           2   5.9056052289410891E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.89472044795201     
 Born           1   1.2642311977310611E-002
 Born           2   2.8416250160240999E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5748895122404454     
 Born           1   1.8566713731102066E-002
 Born           2   5.9056052285788687E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4420484608338469     
 Born           1   1.7432651835321705E-002
 Born           2   5.3029380432148847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2653207260743971     
 Born           1   1.7432651835316858E-002
 Born           2   5.3029380432268543E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8873088749103175     
 Born           1   1.7432651835318506E-002
 Born           2   5.3029380436242557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4452606237455361     
 Born           1   1.8566713731102462E-002
 Born           2   5.9056052283655736E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5447872531030709     
 Born           1   1.7432651835316851E-002
 Born           2   5.3029380433644510E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8873088749092930     
 Born           1   1.7432651835316157E-002
 Born           2   5.3029380434762689E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5446671983298512     
 Born           1   1.8566713731102705E-002
 Born           2   5.9056052284759515E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4420484608338278     
 Born           1   1.7432651835319855E-002
 Born           2   5.3029380433186875E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8873088749103233     
 Born           1   1.7432651835311418E-002
 Born           2   5.3029380434774805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2653207260741615     
 Born           1   1.7432651835321004E-002
 Born           2   5.3029380434084859E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4452606237455301     
 Born           1   1.8566713731101633E-002
 Born           2   5.9056052289410891E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.081302129821225     
 Born           1   1.3243035032808596E-002
 Born           2   3.0438559932478326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8252473006772645     
 Born           1   1.9718505694776952E-002
 Born           2   6.3725441964039982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5032884930737160     
 Born           1   1.8486512100377068E-002
 Born           2   5.7199039770377542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3213870150084197     
 Born           1   1.8486512100375496E-002
 Born           2   5.7199039772374724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0100796867591559     
 Born           1   1.8486512100378896E-002
 Born           2   5.7199039770471996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5067913765107328     
 Born           1   1.9718505694780425E-002
 Born           2   6.3725441957466803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6538645389507907     
 Born           1   1.8486512100376329E-002
 Born           2   5.7199039768642249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0100796867580524     
 Born           1   1.8486512100374195E-002
 Born           2   5.7199039774800992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6537420122426170     
 Born           1   1.9718505694774898E-002
 Born           2   6.3725441961448508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5032884930736956     
 Born           1   1.8486512100381488E-002
 Born           2   5.7199039769425538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0100796867591684     
 Born           1   1.8486512100373088E-002
 Born           2   5.7199039773686209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3213870150081635     
 Born           1   1.8486512100382348E-002
 Born           2   5.7199039771060820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5067913765107221     
 Born           1   1.9718505694783207E-002
 Born           2   6.3725441957130104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.70623055936517     
 Born           1   1.3243035032808596E-002
 Born           2   3.0438559932478326E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8252473006772645     
 Born           1   1.9718505694776952E-002
 Born           2   6.3725441964039982E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5032884930737160     
 Born           1   1.8486512100377068E-002
 Born           2   5.7199039770377542E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3213870150084197     
 Born           1   1.8486512100375496E-002
 Born           2   5.7199039772374724E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0100796867591559     
 Born           1   1.8486512100378896E-002
 Born           2   5.7199039770471996E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5067913765107328     
 Born           1   1.9718505694780425E-002
 Born           2   6.3725441957466803E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6538645389507907     
 Born           1   1.8486512100376329E-002
 Born           2   5.7199039768642249E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0100796867580524     
 Born           1   1.8486512100374195E-002
 Born           2   5.7199039774800992E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6537420122426170     
 Born           1   1.9718505694774898E-002
 Born           2   6.3725441961448508E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5032884930736956     
 Born           1   1.8486512100381488E-002
 Born           2   5.7199039769425538E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0100796867591684     
 Born           1   1.8486512100373088E-002
 Born           2   5.7199039773686209E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3213870150081635     
 Born           1   1.8486512100382348E-002
 Born           2   5.7199039771060820E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5067913765107221     
 Born           1   1.9718505694783207E-002
 Born           2   6.3725441957130104E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.457884195942725     
 Born           1   1.3901085236645447E-002
 Born           2   3.2601105906309623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2942714201094603     
 Born           1   2.0976180779097443E-002
 Born           2   6.8740710146345248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5716294221554075     
 Born           1   1.9639127346303603E-002
 Born           2   6.1679427861309401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3838134961851092     
 Born           1   1.9639127346294926E-002
 Born           2   6.1679427865241301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470770112351176     
 Born           1   1.9639127346297774E-002
 Born           2   6.1679427861050778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5754477362294128     
 Born           1   2.0976180779098963E-002
 Born           2   6.8740710145632792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7755294137104753     
 Born           1   1.9639127346293511E-002
 Born           2   6.1679427862820494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470770112339244     
 Born           1   1.9639127346291353E-002
 Born           2   6.1679427863629079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7754039738014606     
 Born           1   2.0976180779095039E-002
 Born           2   6.8740710149185736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5716294221553937     
 Born           1   1.9639127346303898E-002
 Born           2   6.1679427860257102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1470770112351052     
 Born           1   1.9639127346294985E-002
 Born           2   6.1679427863083197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3838134961848150     
 Born           1   1.9639127346297663E-002
 Born           2   6.1679427862502823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5754477362294044     
 Born           1   2.0976180779094557E-002
 Born           2   6.8740710146776069E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.56543781305203     
 Born           1   1.3901085236645447E-002
 Born           2   3.2601105906309623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2942714201094603     
 Born           1   2.0976180779097443E-002
 Born           2   6.8740710146345248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5716294221554075     
 Born           1   1.9639127346303603E-002
 Born           2   6.1679427861309401E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3838134961851092     
 Born           1   1.9639127346294926E-002
 Born           2   6.1679427865241301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1470770112351176     
 Born           1   1.9639127346297774E-002
 Born           2   6.1679427861050778E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5754477362294128     
 Born           1   2.0976180779098963E-002
 Born           2   6.8740710145632792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7755294137104753     
 Born           1   1.9639127346293511E-002
 Born           2   6.1679427862820494E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1470770112339244     
 Born           1   1.9639127346291353E-002
 Born           2   6.1679427863629079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7754039738014606     
 Born           1   2.0976180779095039E-002
 Born           2   6.8740710149185736E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5716294221553937     
 Born           1   1.9639127346303898E-002
 Born           2   6.1679427860257102E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1470770112351052     
 Born           1   1.9639127346294985E-002
 Born           2   6.1679427863083197E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3838134961848150     
 Born           1   1.9639127346297663E-002
 Born           2   6.1679427862502823E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5754477362294044     
 Born           1   2.0976180779094557E-002
 Born           2   6.8740710146776069E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.575156383725158     
 Born           1   1.4584045086821653E-002
 Born           2   3.4797965442365849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9358048861413462     
 Born           1   2.2280627597798568E-002
 Born           2   7.3868794369236099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6439401262591820     
 Born           1   2.0836344979633780E-002
 Born           2   6.6262221431837530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4497264894214736     
 Born           1   2.0836344979625856E-002
 Born           2   6.6262221432457179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2920232351706935     
 Born           1   2.0836344979638346E-002
 Born           2   6.6262221432727809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6480832138433454     
 Born           1   2.2280627597797382E-002
 Born           2   7.3868794364646129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9042020046807062     
 Born           1   2.0836344979623105E-002
 Born           2   6.6262221431204194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2920232351693910     
 Born           1   2.0836344979626741E-002
 Born           2   6.6262221438912153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9040733278222097     
 Born           1   2.2280627597793562E-002
 Born           2   7.3868794364883759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6439401262591573     
 Born           1   2.0836344979639439E-002
 Born           2   6.6262221428122037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2920232351706979     
 Born           1   2.0836344979624565E-002
 Born           2   6.6262221428042118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4497264894211699     
 Born           1   2.0836344979640473E-002
 Born           2   6.6262221436116470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6480832138433337     
 Born           1   2.2280627597797378E-002
 Born           2   7.3868794366263325E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.69099934129162     
 Born           1   1.4584045086821653E-002
 Born           2   3.4797965442365849E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9358048861413462     
 Born           1   2.2280627597798568E-002
 Born           2   7.3868794369236099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6439401262591820     
 Born           1   2.0836344979633780E-002
 Born           2   6.6262221431837530E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4497264894214736     
 Born           1   2.0836344979625856E-002
 Born           2   6.6262221432457179E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2920232351706935     
 Born           1   2.0836344979638346E-002
 Born           2   6.6262221432727809E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6480832138433454     
 Born           1   2.2280627597797382E-002
 Born           2   7.3868794364646129E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9042020046807062     
 Born           1   2.0836344979623105E-002
 Born           2   6.6262221431204194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2920232351693910     
 Born           1   2.0836344979626741E-002
 Born           2   6.6262221438912153E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9040733278222097     
 Born           1   2.2280627597793562E-002
 Born           2   7.3868794364883759E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6439401262591573     
 Born           1   2.0836344979639439E-002
 Born           2   6.6262221428122037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2920232351706979     
 Born           1   2.0836344979624565E-002
 Born           2   6.6262221428042118E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4497264894211699     
 Born           1   2.0836344979640473E-002
 Born           2   6.6262221436116470E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6480832138433337     
 Born           1   2.2280627597797378E-002
 Born           2   7.3868794366263325E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.085795975712919     
 Born           1   1.5232005076090110E-002
 Born           2   3.6844565486852678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.618910505719137     
 Born           1   2.3520540246599921E-002
 Born           2   7.8685657263673659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7138942219201228     
 Born           1   2.1975749670127054E-002
 Born           2   7.0568131073138636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5133689897104066     
 Born           1   2.1975749670123716E-002
 Born           2   7.0568131070513024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4322377477819477     
 Born           1   2.1975749670141966E-002
 Born           2   7.0568131068093844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7183435872166832     
 Born           1   2.3520540246594130E-002
 Born           2   7.8685657267485077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0286290341498545     
 Born           1   2.1975749670132792E-002
 Born           2   7.0568131071666791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4322377477805674     
 Born           1   2.1975749670135231E-002
 Born           2   7.0568131070131019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0284970897286758     
 Born           1   2.3520540246596947E-002
 Born           2   7.8685657257979144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7138942219200808     
 Born           1   2.1975749670148911E-002
 Born           2   7.0568131062064338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4322377477819206     
 Born           1   2.1975749670130832E-002
 Born           2   7.0568131065096472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5133689897100551     
 Born           1   2.1975749670140255E-002
 Born           2   7.0568131064136357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7183435872166795     
 Born           1   2.3520540246597582E-002
 Born           2   7.8685657256065812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.41815244918365     
 Born           1   1.5232005076090110E-002
 Born           2   3.6844565486852678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.618910505719137     
 Born           1   2.3520540246599921E-002
 Born           2   7.8685657263673659E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7138942219201228     
 Born           1   2.1975749670127054E-002
 Born           2   7.0568131073138636E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5133689897104066     
 Born           1   2.1975749670123716E-002
 Born           2   7.0568131070513024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4322377477819477     
 Born           1   2.1975749670141966E-002
 Born           2   7.0568131068093844E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7183435872166832     
 Born           1   2.3520540246594130E-002
 Born           2   7.8685657267485077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0286290341498545     
 Born           1   2.1975749670132792E-002
 Born           2   7.0568131071666791E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4322377477805674     
 Born           1   2.1975749670135231E-002
 Born           2   7.0568131070131019E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0284970897286758     
 Born           1   2.3520540246596947E-002
 Born           2   7.8685657257979144E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7138942219200808     
 Born           1   2.1975749670148911E-002
 Born           2   7.0568131062064338E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4322377477819206     
 Born           1   2.1975749670130832E-002
 Born           2   7.0568131065096472E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5133689897100551     
 Born           1   2.1975749670140255E-002
 Born           2   7.0568131064136357E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7183435872166795     
 Born           1   2.3520540246597582E-002
 Born           2   7.8685657256065812E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.265127128166640     
 Born           1   1.5757418882510133E-002
 Born           2   3.8479470252742259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.105578185410288     
 Born           1   2.4529902299259974E-002
 Born           2   8.2569652591194396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7717111124664360     
 Born           1   2.2904246830466789E-002
 Born           2   7.4040909009831683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5658793910191136     
 Born           1   2.2904246830455801E-002
 Born           2   7.4040909011358037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5481188483089006     
 Born           1   2.2904246830466050E-002
 Born           2   7.4040909017229195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7764077602245105     
 Born           1   2.4529902299261015E-002
 Born           2   8.2569652592376678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1314293226693661     
 Born           1   2.2904246830454840E-002
 Born           2   7.4040909015024415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5481188483074679     
 Born           1   2.2904246830457952E-002
 Born           2   7.4040909015734609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1312945773388288     
 Born           1   2.4529902299256830E-002
 Born           2   8.2569652592286676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7717111124664000     
 Born           1   2.2904246830466005E-002
 Born           2   7.4040909012452972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5481188483088841     
 Born           1   2.2904246830451627E-002
 Born           2   7.4040909016606022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5658793910187385     
 Born           1   2.2904246830461678E-002
 Born           2   7.4040909013835642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7764077602244890     
 Born           1   2.4529902299261570E-002
 Born           2   8.2569652594078767E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.49355433810604     
 Born           1   1.5757418882510133E-002
 Born           2   3.8479470252742259E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.105578185410288     
 Born           1   2.4529902299259974E-002
 Born           2   8.2569652591194396E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7717111124664360     
 Born           1   2.2904246830466789E-002
 Born           2   7.4040909009831683E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5658793910191136     
 Born           1   2.2904246830455801E-002
 Born           2   7.4040909011358037E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5481188483089006     
 Born           1   2.2904246830466050E-002
 Born           2   7.4040909017229195E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7764077602245105     
 Born           1   2.4529902299261015E-002
 Born           2   8.2569652592376678E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1314293226693661     
 Born           1   2.2904246830454840E-002
 Born           2   7.4040909015024415E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5481188483074679     
 Born           1   2.2904246830457952E-002
 Born           2   7.4040909015734609E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1312945773388288     
 Born           1   2.4529902299256830E-002
 Born           2   8.2569652592286676E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7717111124664000     
 Born           1   2.2904246830466005E-002
 Born           2   7.4040909012452972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5481188483088841     
 Born           1   2.2904246830451627E-002
 Born           2   7.4040909016606022E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5658793910187385     
 Born           1   2.2904246830461678E-002
 Born           2   7.4040909013835642E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7764077602244890     
 Born           1   2.4529902299261570E-002
 Born           2   8.2569652594078767E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.027352162887382     
 Born           1   1.6062574226870824E-002
 Born           2   3.9416439149907028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   14.087726622527997     
 Born           1   2.5119784388259507E-002
 Born           2   8.4820517724496132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8060127788413618     
 Born           1   2.3447381202535356E-002
 Born           2   7.6053821723368086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5969770196789392     
 Born           1   2.3447381202517843E-002
 Born           2   7.6053821728572040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6168652389997127     
 Born           1   2.3447381202526412E-002
 Born           2   7.6053821728994580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8108524630141014     
 Born           1   2.5119784388266661E-002
 Born           2   8.4820517718425467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1923949147476010     
 Born           1   2.3447381202524757E-002
 Born           2   7.6053821722582161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6168652389982370     
 Born           1   2.3447381202521201E-002
 Born           2   7.6053821731335983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1922584459479535     
 Born           1   2.5119784388261627E-002
 Born           2   8.4820517723563853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8060127788413294     
 Born           1   2.3447381202523074E-002
 Born           2   7.6053821736461237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6168652389997096     
 Born           1   2.3447381202530378E-002
 Born           2   7.6053821729697482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5969770196785535     
 Born           1   2.3447381202522627E-002
 Born           2   7.6053821733444187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8108524630140947     
 Born           1   2.5119784388264496E-002
 Born           2   8.4820517728647122E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.04280686438392     
 Born           1   1.6062574226870824E-002
 Born           2   3.9416439149907028E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   14.087726622527997     
 Born           1   2.5119784388259507E-002
 Born           2   8.4820517724496132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8060127788413618     
 Born           1   2.3447381202535356E-002
 Born           2   7.6053821723368086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5969770196789392     
 Born           1   2.3447381202517843E-002
 Born           2   7.6053821728572040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6168652389997127     
 Born           1   2.3447381202526412E-002
 Born           2   7.6053821728994580E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8108524630141014     
 Born           1   2.5119784388266661E-002
 Born           2   8.4820517718425467E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1923949147476010     
 Born           1   2.3447381202524757E-002
 Born           2   7.6053821722582161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6168652389982370     
 Born           1   2.3447381202521201E-002
 Born           2   7.6053821731335983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1922584459479535     
 Born           1   2.5119784388261627E-002
 Born           2   8.4820517723563853E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8060127788413294     
 Born           1   2.3447381202523074E-002
 Born           2   7.6053821736461237E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6168652389997096     
 Born           1   2.3447381202530378E-002
 Born           2   7.6053821729697482E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5969770196785535     
 Born           1   2.3447381202522627E-002
 Born           2   7.6053821733444187E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8108524630140947     
 Born           1   2.5119784388264496E-002
 Born           2   8.4820517728647122E-005
 end RHOVAL
10.11.2023 12:13:22:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71506660
          p =  0.74590620
          d =  9.55164259
          ns   9.55164259
          -------------------
          TOT 11.00844031
   ==========================
      2   s =  0.71088565
          p =  0.70278137
          d =  9.54216143
          ns   9.54216143
          -------------------
          TOT 10.95158141
   ==========================
      3   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
      4   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
      5   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
      6   s =  0.71088565
          p =  0.70278137
          d =  9.54216143
          ns   9.54216143
          -------------------
          TOT 10.95158141
   ==========================
      7   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
      8   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
      9   s =  0.71088565
          p =  0.70278137
          d =  9.54216143
          ns   9.54216143
          -------------------
          TOT 10.95158141
   ==========================
     10   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
     11   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
     12   s =  0.71090919
          p =  0.70278321
          d =  9.54216334
          ns   9.54216334
          -------------------
          TOT 10.95160716
   ==========================
     13   s =  0.71088565
          p =  0.70278137
          d =  9.54216143
          ns   9.54216143
          -------------------
          TOT 10.95158141

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

10.11.2023 12:13:22:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:22:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =     0.008440

  Atom    2 charge in wigner seitz cell =   28.951581
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048419

  Atom    3 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom    4 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom    5 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom    6 charge in wigner seitz cell =   28.951581
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048419

  Atom    7 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom    8 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom    9 charge in wigner seitz cell =   28.951581
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048419

  Atom   10 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom   11 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom   12 charge in wigner seitz cell =   28.951607
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048393

  Atom   13 charge in wigner seitz cell =   28.951581
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.048419

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:13:22:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:22:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:13:22:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:22:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:23:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.0115D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.6893D-02
      rms-error for atom  2 :v+ + v- =  9.5638D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.6991D-02
      rms-error for atom  3 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.6996D-02
      rms-error for atom  4 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.6996D-02
      rms-error for atom  5 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.6996D-02
      rms-error for atom  6 :v+ + v- =  9.5638D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.6991D-02
      rms-error for atom  7 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.6996D-02
      rms-error for atom  8 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.6996D-02
      rms-error for atom  9 :v+ + v- =  9.5638D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.6991D-02
      rms-error for atom 10 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.6996D-02
      rms-error for atom 11 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.6996D-02
      rms-error for atom 12 :v+ + v- =  9.5655D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.6996D-02
      rms-error for atom 13 :v+ + v- =  9.5638D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.6991D-02
      ITERATION  19 average rms-error : v+ + v- =  3.8214D-02
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.3533090084995414E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.1417957539580708E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.2737210074399380E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1447686594051225E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1181635618498199E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8932284785240471E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6933627985485932E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.4599725059435940E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.4132872407012610E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.3972296635465730E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.2990337822189420E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.7419041509112542E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.1506222818473399E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   9.1659214510506915E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   9.1344897170713486E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.0724366299102824E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1607142933569719E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.3032793705436799E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.4481730832369142E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   7.8285550566087361E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.1713867494912906E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.7347852903285246E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.3984640502611024E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6183462390169323E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.8474312009361314E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3680371558189151E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.1832666565969196E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.0822048443581723E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.4649129233940347E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6511495539987530E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.4408961415741391E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6511495539981865E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   9.1373008076345334E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.2314729034933963E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.9303268909608656E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.4937485671031426E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.2065331051016396E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.8738045659390830E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.4281132016045404E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.1927803910993633E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.6136587209211892E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.8911112046112763E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.1778852234372682E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1973619479694170E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6006964959171920E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4855089580711021E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.9288154739814457E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   7.1423707275047745E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.1246625832942474E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.2829477767756560E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1841673116095434E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.8118492891401918E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   8.5658734298673229E-019
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.0004146918729483E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.0058951229332483E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.7401818541542971E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.2626807187925306E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5191429330719985E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.3938246066382066E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.3517986780671936E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.4422151775087347E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6006964955308577E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1973619479691855E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.2306861905788317E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4855089580717580E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.8118492891402091E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3107442809403287E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.2829477767753654E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.2259751814780887E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1841673116134465E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.6842773758899246E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.4464169739220444E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.3938246066341257E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.0873677875975073E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.2626807195948036E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.9271790640445659E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5191429330722352E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.1239856323809486E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.1233195618936276E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2653816975511728E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.7776904198945541E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1973619479693053E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6006964959173221E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4855089580712539E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.4674143040156998E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.1583248075762762E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.1367002414867783E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.2829477767758278E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1841673116095087E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.8118492891404715E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   6.0961722517762376E-019
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.9537255985824150E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.3658983403030465E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.7839745824239014E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.2626807187924568E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5191429330720387E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.3938246066382215E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.2432613957380354E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6183462390166487E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.5157686148809712E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3680371558186668E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   9.6533254160907852E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.6416282422666523E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.8388410776468647E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6511495539988105E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.6242259331891825E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6511495539979843E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.4486088562789772E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.2342577138978539E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.5700291907261331E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.4937485671031144E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.7801670587020499E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.5491890726866749E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   4.2820693206968253E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.8777864115990296E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.0775340113105106E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.5697428341081504E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6006964955306338E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1973619479686775E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.1603160968690407E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4855089580716735E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.8118492891398161E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.0994580574021943E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.2829477767748228E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.9656242671816115E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1841673116134048E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.7789437892115124E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.0076969873528471E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.3938246066340807E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.8811664085319651E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.2626807195948470E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.0374340392397851E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5191429330722146E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.0305259113796170E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2709756860600278E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.5572451615790529E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6006964955304598E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1973619479705115E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.7107579770754657E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4855089580711249E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.8118492891401858E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.1368287641652771E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.2829477767754164E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.5227622619458209E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1841673116131196E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.4876221435544434E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   7.8570579235534829E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.3938246066340886E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.0599703062843099E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.2626807195946512E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.4824686970576459E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5191429330720723E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.7001531680605334E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0811737532897903E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6183462390168255E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.1666339883234089E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3680371558194290E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.5191810182421481E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.6867424186499262E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.3422974669781203E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6511495539992686E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.7175166948254927E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6511495539982478E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.5272960520005057E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.2299159977819095E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0560533106658918E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.4937485671031404E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3503669002183420E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.3970489087383164E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.4200515302086795E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.3510362674342922E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.2136165009371092E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.8889552950788590E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1577519788845134E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1973619479692288E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6006964959171101E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4855089580698065E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.2397094527378621E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.1645061236255963E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.1228147232020160E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.2829477767759644E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1841673116087427E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.8118492891404021E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   5.8803127087975651E-019
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2618362816930910E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   6.9438212883066703E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.8952562759343761E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.2626807187923185E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5191429330716589E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.3938246066381988E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.1214281378687214E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.5944130458477906E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6006964955303790E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1973619479693991E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2860134864328128E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4855089580708115E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.8118492891400140E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.1790626727041950E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.2829477767751052E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   9.3465919396403424E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1841673116132763E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   5.4689145352433200E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.2111637998576319E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.3938246066340680E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.8697707575754483E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.2626807195947474E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.3525193495610112E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5191429330719996E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.2746653663317731E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.2999664359275724E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.5767241720961987E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1570539442214911E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1973619479699471E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6006964959169779E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4855089580704397E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.7109066731133522E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.1496491519921570E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.8245408794382668E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.2829477767759910E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1841673116087422E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.8118492891406108E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   9.1754591563169944E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2599277781644906E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.7253421109214170E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.9882898230755683E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.2626807187922392E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5191429330718221E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.3938246066382007E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1292690478302012E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6183462390167133E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.5713287859432771E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3680371558189920E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.9219066576396877E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   6.0359710340209416E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.1012634501134448E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6511495539992046E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.6763193482746394E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6511495539980331E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   7.7969466685348622E-019
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.2194082537825856E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.2898541973430056E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.4937485671031233E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.6565580831499290E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.3553189654894244E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.5071361397054425E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.7998382162314028E-018
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.50583512 p =  -429.27399804

       valence  contribution :  s =    -0.29144111 p =    -0.20639979
                                d =    -1.86777052
                                ns      0.00140323
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.14404136
                                   band energy per atom :   -2.3642081916

     coulomb  contribution :   0   1424.02797031  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002478
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.02799510

     ex.-cor. contribution :   0   -130.13120755  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00209061
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12911694

     eff. pot. contribution     :  -2703.22092153
     total double counting contribution                 :  -1409.32204338

   Total contribution of atom  1 = -3309.46608473
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47302903 p =  -429.20543952

       valence  contribution :  s =    -0.27709459 p =    -0.18969977
                                d =    -1.79994024
                                ns      0.00146040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94374275
                                   band energy per atom :   -2.2652742027

     coulomb  contribution :   0   1423.20825484  1     -0.00010781
                               2      0.00000411  3     -0.00000089
                               4      0.00002092
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20817116

     ex.-cor. contribution :   0   -130.09237947  1     -0.00006714
                               2     -0.00000522  3     -0.00000062
                               4      0.00209545
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09035701

     eff. pot. contribution     :  -2702.59086672
     total double counting contribution                 :  -1409.47305256

   Total contribution of atom  2 = -3309.41679531
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom  3 = -3309.41682025
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom  4 = -3309.41682025
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom  5 = -3309.41682025
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47302903 p =  -429.20543952

       valence  contribution :  s =    -0.27709459 p =    -0.18969977
                                d =    -1.79994024
                                ns      0.00146040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94374275
                                   band energy per atom :   -2.2652742027

     coulomb  contribution :   0   1423.20825484  1     -0.00010781
                               2      0.00000411  3     -0.00000089
                               4      0.00002092
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20817116

     ex.-cor. contribution :   0   -130.09237947  1     -0.00006714
                               2     -0.00000522  3     -0.00000062
                               4      0.00209545
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09035701

     eff. pot. contribution     :  -2702.59086672
     total double counting contribution                 :  -1409.47305256

   Total contribution of atom  6 = -3309.41679531
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom  7 = -3309.41682025
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom  8 = -3309.41682025
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47302903 p =  -429.20543952

       valence  contribution :  s =    -0.27709459 p =    -0.18969977
                                d =    -1.79994024
                                ns      0.00146040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94374275
                                   band energy per atom :   -2.2652742027

     coulomb  contribution :   0   1423.20825484  1     -0.00010781
                               2      0.00000411  3     -0.00000089
                               4      0.00002092
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20817116

     ex.-cor. contribution :   0   -130.09237947  1     -0.00006714
                               2     -0.00000522  3     -0.00000062
                               4      0.00209545
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09035701

     eff. pot. contribution     :  -2702.59086672
     total double counting contribution                 :  -1409.47305256

   Total contribution of atom  9 = -3309.41679531
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom 10 = -3309.41682025
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom 11 = -3309.41682025
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47304052 p =  -429.20546310

       valence  contribution :  s =    -0.27710301 p =    -0.18970228
                                d =    -1.79996229
                                ns      0.00146116
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94381004
                                   band energy per atom :   -2.2653064175

     coulomb  contribution :   0   1423.20885615  1     -0.00010803
                               2      0.00000387  3     -0.00000080
                               4      0.00002102
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20877222

     ex.-cor. contribution :   0   -130.09240224  1     -0.00006748
                               2     -0.00000511  3     -0.00000051
                               4      0.00209620
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09037915

     eff. pot. contribution     :  -2702.59140329
     total double counting contribution                 :  -1409.47301022

   Total contribution of atom 12 = -3309.41682025
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.47302903 p =  -429.20543952

       valence  contribution :  s =    -0.27709459 p =    -0.18969977
                                d =    -1.79994024
                                ns      0.00146040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.94374275
                                   band energy per atom :   -2.2652742027

     coulomb  contribution :   0   1423.20825484  1     -0.00010781
                               2      0.00000411  3     -0.00000089
                               4      0.00002092
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.20817116

     ex.-cor. contribution :   0   -130.09237947  1     -0.00006714
                               2     -0.00000522  3     -0.00000062
                               4      0.00209545
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09035701

     eff. pot. contribution     :  -2702.59086672
     total double counting contribution                 :  -1409.47305256

   Total contribution of atom 13 = -3309.41679531
                                   sum of band energies :  -29.5477563426
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46782800
                                eV  :  -585355.09277425
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:13:23:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           20
10.11.2023 12:13:23:  >>>>>>>>>>>>>>>>>>>>>  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   1062.5996430322589     
 Born           1   2.2521745828739153E-002
 Born           2   3.4835361241297618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9622924407317344     
 Born           1   2.8484521370243602E-002
 Born           2   5.9838138210485346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9505385747129087     
 Born           1   2.7290433637245322E-002
 Born           2   5.4751152801381260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9503116946115271     
 Born           1   2.7290433637232589E-002
 Born           2   5.4751152793239478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8969267945230595     
 Born           1   2.7290433637229088E-002
 Born           2   5.4751152811409717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9505067864646719     
 Born           1   2.8484521370236719E-002
 Born           2   5.9838138212224752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9008183961460050     
 Born           1   2.7290433637225091E-002
 Born           2   5.4751152809337488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9005915160447318     
 Born           1   2.7290433637233682E-002
 Born           2   5.4751152795274993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9008184810745155     
 Born           1   2.8484521370243529E-002
 Born           2   5.9838138211780940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9505385747129766     
 Born           1   2.7290433637237089E-002
 Born           2   5.4751152794980191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8969267945230071     
 Born           1   2.7290433637229015E-002
 Born           2   5.4751152805894699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9503116946116728     
 Born           1   2.7290433637226424E-002
 Born           2   5.4751152811114855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9505067864647185     
 Born           1   2.8484521370222803E-002
 Born           2   5.9838138228210405E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3764736088403     
 Born           1   2.2521745828739153E-002
 Born           2   3.4835361241297618E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3713265466364195     
 Born           1   2.8484521370243602E-002
 Born           2   5.9838138210485346E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9505385747129087     
 Born           1   2.7290433637245322E-002
 Born           2   5.4751152801381260E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9503116946115271     
 Born           1   2.7290433637232589E-002
 Born           2   5.4751152793239478E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8969267945230595     
 Born           1   2.7290433637229088E-002
 Born           2   5.4751152811409717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9505067864646719     
 Born           1   2.8484521370236719E-002
 Born           2   5.9838138212224752E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9008183961460050     
 Born           1   2.7290433637225091E-002
 Born           2   5.4751152809337488E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9005915160447318     
 Born           1   2.7290433637233682E-002
 Born           2   5.4751152795274993E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9008184810745155     
 Born           1   2.8484521370243529E-002
 Born           2   5.9838138211780940E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9505385747129766     
 Born           1   2.7290433637237089E-002
 Born           2   5.4751152794980191E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8969267945230071     
 Born           1   2.7290433637229015E-002
 Born           2   5.4751152805894699E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9503116946116728     
 Born           1   2.7290433637226424E-002
 Born           2   5.4751152811114855E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9505067864647185     
 Born           1   2.8484521370222803E-002
 Born           2   5.9838138228210405E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.219665436952738     
 Born           1   2.2339086599189976E-002
 Born           2   3.4487275034858783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8798362560499919     
 Born           1   2.8246227542407760E-002
 Born           2   5.9232184732452315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9435113988317050     
 Born           1   2.7064036425056091E-002
 Born           2   5.4198303699441014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9432849303891735     
 Born           1   2.7064036425053829E-002
 Born           2   5.4198303692343895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8828821866029379     
 Born           1   2.7064036425044697E-002
 Born           2   5.4198303700753699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9434797126883572     
 Born           1   2.8246227542400089E-002
 Born           2   5.9232184730787360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8867645585666954     
 Born           1   2.7064036425038199E-002
 Born           2   5.4198303698978311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8865380901235751     
 Born           1   2.7064036425047174E-002
 Born           2   5.4198303693035927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8867646430406593     
 Born           1   2.8246227542404356E-002
 Born           2   5.9232184730098566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9435113988317716     
 Born           1   2.7064036425048801E-002
 Born           2   5.4198303701056564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8828821866028882     
 Born           1   2.7064036425039666E-002
 Born           2   5.4198303701500680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9432849303893187     
 Born           1   2.7064036425040405E-002
 Born           2   5.4198303697890124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9434797126884020     
 Born           1   2.8246227542400960E-002
 Born           2   5.9232184731778497E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3201082666740     
 Born           1   2.2339086599189976E-002
 Born           2   3.4487275034858783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2849591709482837     
 Born           1   2.8246227542407760E-002
 Born           2   5.9232184732452315E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9435113988317050     
 Born           1   2.7064036425056091E-002
 Born           2   5.4198303699441014E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9432849303891735     
 Born           1   2.7064036425053829E-002
 Born           2   5.4198303692343895E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8828821866029379     
 Born           1   2.7064036425044697E-002
 Born           2   5.4198303700753699E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9434797126883572     
 Born           1   2.8246227542400089E-002
 Born           2   5.9232184730787360E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8867645585666954     
 Born           1   2.7064036425038199E-002
 Born           2   5.4198303698978311E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8865380901235751     
 Born           1   2.7064036425047174E-002
 Born           2   5.4198303693035927E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8867646430406593     
 Born           1   2.8246227542404356E-002
 Born           2   5.9232184730098566E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9435113988317716     
 Born           1   2.7064036425048801E-002
 Born           2   5.4198303701056564E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8828821866028882     
 Born           1   2.7064036425039666E-002
 Born           2   5.4198303701500680E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9432849303893187     
 Born           1   2.7064036425040405E-002
 Born           2   5.4198303697890124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9434797126884020     
 Born           1   2.8246227542400960E-002
 Born           2   5.9232184731778497E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.758081725948855     
 Born           1   2.1963606010350478E-002
 Born           2   3.3786940285854134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7094738943945504     
 Born           1   2.7753747138503544E-002
 Born           2   5.7993914280974150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294402906206156     
 Born           1   2.6596601255359328E-002
 Born           2   5.3070882102961501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9292146560825714     
 Born           1   2.6596601255346356E-002
 Born           2   5.3070882113177992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8547595192188355     
 Born           1   2.6596601255354641E-002
 Born           2   5.3070882112124161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294088062829893     
 Born           1   2.7753747138470751E-002
 Born           2   5.7993914295180491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8586233784838049     
 Born           1   2.6596601255355505E-002
 Born           2   5.3070882111204724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8583977439439732     
 Born           1   2.6596601255351130E-002
 Born           2   5.3070882112089311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8586234622492137     
 Born           1   2.7753747138498177E-002
 Born           2   5.7993914278718447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294402906206796     
 Born           1   2.6596601255358555E-002
 Born           2   5.3070882107306672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8547595192187840     
 Born           1   2.6596601255341679E-002
 Born           2   5.3070882124237356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9292146560827104     
 Born           1   2.6596601255356362E-002
 Born           2   5.3070882106295145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294088062830359     
 Born           1   2.7753747138480295E-002
 Born           2   5.7993914291344780E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.7068001665809     
 Born           1   2.1963606010350478E-002
 Born           2   3.3786940285854134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1066315674105871     
 Born           1   2.7753747138503544E-002
 Born           2   5.7993914280974150E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9294402906206156     
 Born           1   2.6596601255359328E-002
 Born           2   5.3070882102961501E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9292146560825714     
 Born           1   2.6596601255346356E-002
 Born           2   5.3070882113177992E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8547595192188355     
 Born           1   2.6596601255354641E-002
 Born           2   5.3070882112124161E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9294088062829893     
 Born           1   2.7753747138470751E-002
 Born           2   5.7993914295180491E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8586233784838049     
 Born           1   2.6596601255355505E-002
 Born           2   5.3070882111204724E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8583977439439732     
 Born           1   2.6596601255351130E-002
 Born           2   5.3070882112089311E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8586234622492137     
 Born           1   2.7753747138498177E-002
 Born           2   5.7993914278718447E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9294402906206796     
 Born           1   2.6596601255358555E-002
 Born           2   5.3070882107306672E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8547595192187840     
 Born           1   2.6596601255341679E-002
 Born           2   5.3070882124237356E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9292146560827104     
 Born           1   2.6596601255356362E-002
 Born           2   5.3070882106295145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9294088062830359     
 Born           1   2.7753747138480295E-002
 Born           2   5.7993914291344780E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.569083940663955     
 Born           1   2.1826260037801359E-002
 Born           2   3.3538567907344255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6515099562083240     
 Born           1   2.7574611164510147E-002
 Born           2   5.7557801687972922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224695497640778     
 Born           1   2.6426355646872624E-002
 Born           2   5.2673394350988193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9222442202358234     
 Born           1   2.6426355646869574E-002
 Born           2   5.2673394352367061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8408275412514525     
 Born           1   2.6426355646874861E-002
 Born           2   5.2673394360502663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224382344469135     
 Born           1   2.7574611164524157E-002
 Born           2   5.7557801695748671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8446823710096121     
 Born           1   2.6426355646878234E-002
 Born           2   5.2673394362037250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8444570414791839     
 Born           1   2.6426355646867346E-002
 Born           2   5.2673394354921448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8446824545350742     
 Born           1   2.7574611164511306E-002
 Born           2   5.7557801698061654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224695497641444     
 Born           1   2.6426355646881377E-002
 Born           2   5.2673394358038712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8408275412513992     
 Born           1   2.6426355646876613E-002
 Born           2   5.2673394364445670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9222442202359651     
 Born           1   2.6426355646888593E-002
 Born           2   5.2673394356195481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224382344469602     
 Born           1   2.7574611164529469E-002
 Born           2   5.7557801698626997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8716311338967     
 Born           1   2.1826260037801359E-002
 Born           2   3.3538567907344255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0456712554659369     
 Born           1   2.7574611164510147E-002
 Born           2   5.7557801687972922E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9224695497640778     
 Born           1   2.6426355646872624E-002
 Born           2   5.2673394350988193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9222442202358234     
 Born           1   2.6426355646869574E-002
 Born           2   5.2673394352367061E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8408275412514525     
 Born           1   2.6426355646874861E-002
 Born           2   5.2673394360502663E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9224382344469135     
 Born           1   2.7574611164524157E-002
 Born           2   5.7557801695748671E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8446823710096121     
 Born           1   2.6426355646878234E-002
 Born           2   5.2673394362037250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8444570414791839     
 Born           1   2.6426355646867346E-002
 Born           2   5.2673394354921448E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8446824545350742     
 Born           1   2.7574611164511306E-002
 Born           2   5.7557801698061654E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9224695497641444     
 Born           1   2.6426355646881377E-002
 Born           2   5.2673394358038712E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8408275412513992     
 Born           1   2.6426355646876613E-002
 Born           2   5.2673394364445670E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9222442202359651     
 Born           1   2.6426355646888593E-002
 Born           2   5.2673394356195481E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9224382344469602     
 Born           1   2.7574611164529469E-002
 Born           2   5.7557801698626997E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9224695497640498     
 Born           1   2.1834870576821760E-002
 Born           2   3.3584740552705749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6686508877166615     
 Born           1   2.7592149073600337E-002
 Born           2   5.7661918037404806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9138924691526280     
 Born           1   2.6441823743287678E-002
 Born           2   5.2765450216248025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9136671752266028     
 Born           1   2.6441823743280565E-002
 Born           2   5.2765450215889072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8236844601266897     
 Born           1   2.6441823743291185E-002
 Born           2   5.2765450212088374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9138615640123584     
 Born           1   2.7592149073586977E-002
 Born           2   5.7661918046370351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8275286555671579     
 Born           1   2.6441823743286123E-002
 Born           2   5.2765450209274897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8273033616389425     
 Born           1   2.6441823743283216E-002
 Born           2   5.2765450214245300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8275287390918828     
 Born           1   2.7592149073604813E-002
 Born           2   5.7661918035824920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9138924691526933     
 Born           1   2.6441823743290023E-002
 Born           2   5.2765450216674367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8236844601266329     
 Born           1   2.6441823743286491E-002
 Born           2   5.2765450203494541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9136671752267396     
 Born           1   2.6441823743289062E-002
 Born           2   5.2765450210825340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9138615640124041     
 Born           1   2.7592149073585367E-002
 Born           2   5.7661918059411738E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0978762183124     
 Born           1   2.1834870576821760E-002
 Born           2   3.3584740552705749E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0622081805108303     
 Born           1   2.7592149073600337E-002
 Born           2   5.7661918037404806E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9138924691526280     
 Born           1   2.6441823743287678E-002
 Born           2   5.2765450216248025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9136671752266028     
 Born           1   2.6441823743280565E-002
 Born           2   5.2765450215889072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8236844601266897     
 Born           1   2.6441823743291185E-002
 Born           2   5.2765450212088374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9138615640123584     
 Born           1   2.7592149073586977E-002
 Born           2   5.7661918046370351E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8275286555671579     
 Born           1   2.6441823743286123E-002
 Born           2   5.2765450209274897E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8273033616389425     
 Born           1   2.6441823743283216E-002
 Born           2   5.2765450214245300E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8275287390918828     
 Born           1   2.7592149073604813E-002
 Born           2   5.7661918035824920E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9138924691526933     
 Born           1   2.6441823743290023E-002
 Born           2   5.2765450216674367E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8236844601266329     
 Born           1   2.6441823743286491E-002
 Born           2   5.2765450203494541E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9136671752267396     
 Born           1   2.6441823743289062E-002
 Born           2   5.2765450210825340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9138615640124041     
 Born           1   2.7592149073585367E-002
 Born           2   5.7661918059411738E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5703458175210470     
 Born           1   2.1851519051798125E-002
 Born           2   3.3669809607408511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6999729552448137     
 Born           1   2.7625201487306367E-002
 Born           2   5.7852845624949791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986433865239558     
 Born           1   2.6471080754007812E-002
 Born           2   5.2934346902340219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984181589197182     
 Born           1   2.6471080754002060E-002
 Born           2   5.2934346907702941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7932059977468926     
 Born           1   2.6471080754002525E-002
 Born           2   5.2934346914994241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986132089914181     
 Born           1   2.7625201487315156E-002
 Born           2   5.7852845613978885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7970312842423608     
 Born           1   2.6471080753997137E-002
 Born           2   5.2934346911614464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7968060566359059     
 Born           1   2.6471080754007247E-002
 Born           2   5.2934346905415748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7970313677650989     
 Born           1   2.7625201487304105E-002
 Born           2   5.7852845628106249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986433865240206     
 Born           1   2.6471080754010112E-002
 Born           2   5.2934346901410658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7932059977468420     
 Born           1   2.6471080754001636E-002
 Born           2   5.2934346910288668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984181589198550     
 Born           1   2.6471080754007306E-002
 Born           2   5.2934346906679501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986132089914580     
 Born           1   2.7625201487300143E-002
 Born           2   5.7852845638736818E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1816523748053     
 Born           1   2.1851519051798125E-002
 Born           2   3.3669809607408511E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0924450754173725     
 Born           1   2.7625201487306367E-002
 Born           2   5.7852845624949791E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8986433865239558     
 Born           1   2.6471080754007812E-002
 Born           2   5.2934346902340219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8984181589197182     
 Born           1   2.6471080754002060E-002
 Born           2   5.2934346907702941E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7932059977468926     
 Born           1   2.6471080754002525E-002
 Born           2   5.2934346914994241E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8986132089914181     
 Born           1   2.7625201487315156E-002
 Born           2   5.7852845613978885E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7970312842423608     
 Born           1   2.6471080753997137E-002
 Born           2   5.2934346911614464E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7968060566359059     
 Born           1   2.6471080754007247E-002
 Born           2   5.2934346905415748E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7970313677650989     
 Born           1   2.7625201487304105E-002
 Born           2   5.7852845628106249E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8986433865240206     
 Born           1   2.6471080754010112E-002
 Born           2   5.2934346901410658E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7932059977468420     
 Born           1   2.6471080754001636E-002
 Born           2   5.2934346910288668E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8984181589198550     
 Born           1   2.6471080754007306E-002
 Born           2   5.2934346906679501E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8986132089914580     
 Born           1   2.7625201487300143E-002
 Born           2   5.7852845638736818E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.2860803711258928     
 Born           1   2.1878192998864999E-002
 Born           2   3.3797242684908731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7463227750637067     
 Born           1   2.7676351034679927E-002
 Born           2   5.8136869114269363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8770243274899632     
 Born           1   2.6516584734337854E-002
 Born           2   5.3185787303461967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767992004731808     
 Born           1   2.6516584734340282E-002
 Born           2   5.3185787302574303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7499958210147604     
 Born           1   2.6516584734338829E-002
 Born           2   5.3185787295572465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8769951779446719     
 Born           1   2.7676351034677037E-002
 Born           2   5.8136869110263867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7537942947548535     
 Born           1   2.6516584734322210E-002
 Born           2   5.3185787306629111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7535691677357974     
 Born           1   2.6516584734334745E-002
 Born           2   5.3185787300568787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7537943782733283     
 Born           1   2.7676351034674779E-002
 Born           2   5.8136869108832950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8770243274900298     
 Born           1   2.6516584734331071E-002
 Born           2   5.3185787308790604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7499958210147044     
 Born           1   2.6516584734317516E-002
 Born           2   5.3185787311771794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767992004733194     
 Born           1   2.6516584734330433E-002
 Born           2   5.3185787306237884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8769951779447180     
 Born           1   2.7676351034669925E-002
 Born           2   5.8136869116829903E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2464308010203     
 Born           1   2.1878192998864999E-002
 Born           2   3.3797242684908731E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1372295685232450     
 Born           1   2.7676351034679927E-002
 Born           2   5.8136869114269363E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8770243274899632     
 Born           1   2.6516584734337854E-002
 Born           2   5.3185787303461967E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8767992004731808     
 Born           1   2.6516584734340282E-002
 Born           2   5.3185787302574303E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7499958210147604     
 Born           1   2.6516584734338829E-002
 Born           2   5.3185787295572465E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8769951779446719     
 Born           1   2.7676351034677037E-002
 Born           2   5.8136869110263867E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7537942947548535     
 Born           1   2.6516584734322210E-002
 Born           2   5.3185787306629111E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7535691677357974     
 Born           1   2.6516584734334745E-002
 Born           2   5.3185787300568787E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7537943782733283     
 Born           1   2.7676351034674779E-002
 Born           2   5.8136869108832950E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8770243274900298     
 Born           1   2.6516584734331071E-002
 Born           2   5.3185787308790604E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7499958210147044     
 Born           1   2.6516584734317516E-002
 Born           2   5.3185787311771794E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8767992004733194     
 Born           1   2.6516584734330433E-002
 Born           2   5.3185787306237884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8769951779447180     
 Born           1   2.7676351034669925E-002
 Born           2   5.8136869116829903E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   8.9676367093437364     
 Born           1   2.1917759722159362E-002
 Born           2   3.3972069236761458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8089347571815111     
 Born           1   2.7749328505978072E-002
 Born           2   5.8523120459028096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8494627434216624     
 Born           1   2.6581885507734576E-002
 Born           2   5.3528055747472075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8492377556221307     
 Born           1   2.6581885507721781E-002
 Born           2   5.3528055750044162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6949082878506232     
 Born           1   2.6581885507733109E-002
 Born           2   5.3528055751259701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8494348984519537     
 Born           1   2.7749328505976150E-002
 Born           2   5.8523120468372096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6986725704208263     
 Born           1   2.6581885507718443E-002
 Born           2   5.3528055762193338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6984475826189591     
 Born           1   2.6581885507735253E-002
 Born           2   5.3528055741699098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6986726539315065     
 Born           1   2.7749328505971671E-002
 Born           2   5.8523120453957954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8494627434217294     
 Born           1   2.6581885507730302E-002
 Born           2   5.3528055762179298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6949082878505806     
 Born           1   2.6581885507729896E-002
 Born           2   5.3528055760642590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8492377556222643     
 Born           1   2.6581885507728335E-002
 Born           2   5.3528055765638479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8494348984519964     
 Born           1   2.7749328505978416E-002
 Born           2   5.8523120457289036E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4672515294860     
 Born           1   2.1917759722159362E-002
 Born           2   3.3972069236761458E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1977948204658304     
 Born           1   2.7749328505978072E-002
 Born           2   5.8523120459028096E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8494627434216624     
 Born           1   2.6581885507734576E-002
 Born           2   5.3528055747472075E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8492377556221307     
 Born           1   2.6581885507721781E-002
 Born           2   5.3528055750044162E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6949082878506232     
 Born           1   2.6581885507733109E-002
 Born           2   5.3528055751259701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8494348984519537     
 Born           1   2.7749328505976150E-002
 Born           2   5.8523120468372096E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6986725704208263     
 Born           1   2.6581885507718443E-002
 Born           2   5.3528055762193338E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6984475826189591     
 Born           1   2.6581885507735253E-002
 Born           2   5.3528055741699098E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6986726539315065     
 Born           1   2.7749328505971671E-002
 Born           2   5.8523120453957954E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8494627434217294     
 Born           1   2.6581885507730302E-002
 Born           2   5.3528055762179298E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6949082878505806     
 Born           1   2.6581885507729896E-002
 Born           2   5.3528055760642590E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8492377556222643     
 Born           1   2.6581885507728335E-002
 Born           2   5.3528055765638479E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8494348984519964     
 Born           1   2.7749328505978416E-002
 Born           2   5.8523120457289036E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.439652395092706     
 Born           1   2.1973967653847699E-002
 Born           2   3.4200940371868622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8894534481637573     
 Born           1   2.7849026006769671E-002
 Born           2   5.9023724873077612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8164939798749544     
 Born           1   2.6671634977820578E-002
 Born           2   5.3972145757396744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162691744597117     
 Born           1   2.6671634977813736E-002
 Born           2   5.3972145760911199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6290134057295784     
 Born           1   2.6671634977822930E-002
 Born           2   5.3972145756431424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8164676867418752     
 Born           1   2.7849026006773633E-002
 Born           2   5.9023724862822591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6327367775633777     
 Born           1   2.6671634977820571E-002
 Born           2   5.3972145751712251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325119721456929     
 Born           1   2.6671634977823124E-002
 Born           2   5.3972145755921124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6327368610613888     
 Born           1   2.7849026006775593E-002
 Born           2   5.9023724872479370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8164939798750153     
 Born           1   2.6671634977822226E-002
 Born           2   5.3972145755048186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6290134057295234     
 Born           1   2.6671634977817341E-002
 Born           2   5.3972145755699235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8162691744598458     
 Born           1   2.6671634977825154E-002
 Born           2   5.3972145748049328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8164676867419178     
 Born           1   2.7849026006776530E-002
 Born           2   5.9023724856165908E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0647892776376     
 Born           1   2.1973967653847699E-002
 Born           2   3.4200940371868622E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2757778892923310     
 Born           1   2.7849026006769671E-002
 Born           2   5.9023724873077612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8164939798749544     
 Born           1   2.6671634977820578E-002
 Born           2   5.3972145757396744E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8162691744597117     
 Born           1   2.6671634977813736E-002
 Born           2   5.3972145760911199E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6290134057295784     
 Born           1   2.6671634977822930E-002
 Born           2   5.3972145756431424E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8164676867418752     
 Born           1   2.7849026006773633E-002
 Born           2   5.9023724862822591E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6327367775633777     
 Born           1   2.6671634977820571E-002
 Born           2   5.3972145751712251E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6325119721456929     
 Born           1   2.6671634977823124E-002
 Born           2   5.3972145755921124E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6327368610613888     
 Born           1   2.7849026006775593E-002
 Born           2   5.9023724872479370E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8164939798750153     
 Born           1   2.6671634977822226E-002
 Born           2   5.3972145755048186E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6290134057295234     
 Born           1   2.6671634977817341E-002
 Born           2   5.3972145755699235E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8162691744598458     
 Born           1   2.6671634977825154E-002
 Born           2   5.3972145748049328E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8164676867419178     
 Born           1   2.7849026006776530E-002
 Born           2   5.9023724856165908E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.638445817218685     
 Born           1   2.2051440297710924E-002
 Born           2   3.4492181812916333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9899448849893204     
 Born           1   2.7981502124582978E-002
 Born           2   5.9653940423917931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7787409719833240     
 Born           1   2.6791589603774240E-002
 Born           2   5.4531881474766189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7785163962139889     
 Born           1   2.6791589603763707E-002
 Born           2   5.4531881483236688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5535562477664637     
 Born           1   2.6791589603772027E-002
 Born           2   5.4531881479193406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7787164443873063     
 Born           1   2.7981502124582128E-002
 Born           2   5.9653940434202612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5572327569846740     
 Born           1   2.6791589603765712E-002
 Born           2   5.4531881479878615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5570081812127476     
 Born           1   2.6791589603757788E-002
 Born           2   5.4531881487507441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5572328404638967     
 Born           1   2.7981502124584653E-002
 Born           2   5.9653940418586814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7787409719833818     
 Born           1   2.6791589603766004E-002
 Born           2   5.4531881484172808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5535562477664131     
 Born           1   2.6791589603769685E-002
 Born           2   5.4531881489284625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7785163962141208     
 Born           1   2.6791589603773359E-002
 Born           2   5.4531881480788634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7787164443873498     
 Born           1   2.7981502124576348E-002
 Born           2   5.9653940437991885E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2988448352230     
 Born           1   2.2051440297710924E-002
 Born           2   3.4492181812916333E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3732252666870268     
 Born           1   2.7981502124582978E-002
 Born           2   5.9653940423917931E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7787409719833240     
 Born           1   2.6791589603774240E-002
 Born           2   5.4531881474766189E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7785163962139889     
 Born           1   2.6791589603763707E-002
 Born           2   5.4531881483236688E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5535562477664637     
 Born           1   2.6791589603772027E-002
 Born           2   5.4531881479193406E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7787164443873063     
 Born           1   2.7981502124582128E-002
 Born           2   5.9653940434202612E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5572327569846740     
 Born           1   2.6791589603765712E-002
 Born           2   5.4531881479878615E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5570081812127476     
 Born           1   2.6791589603757788E-002
 Born           2   5.4531881487507441E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5572328404638967     
 Born           1   2.7981502124584653E-002
 Born           2   5.9653940418586814E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7787409719833818     
 Born           1   2.6791589603766004E-002
 Born           2   5.4531881484172808E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5535562477664131     
 Born           1   2.6791589603769685E-002
 Born           2   5.4531881489284625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7785163962141208     
 Born           1   2.6791589603773359E-002
 Born           2   5.4531881480788634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7787164443873498     
 Born           1   2.7981502124576348E-002
 Born           2   5.9653940437991885E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.535707145362668     
 Born           1   2.2155657904326595E-002
 Born           2   3.4855840971319456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1128849415766453     
 Born           1   2.8153975097790249E-002
 Born           2   6.0432298743340375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7368877850494466     
 Born           1   2.6948600888782249E-002
 Born           2   5.5224038699045838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7366634894771225     
 Born           1   2.6948600888768721E-002
 Born           2   5.5224038701328212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4699040674748582     
 Born           1   2.6948600888783866E-002
 Born           2   5.5224038689583891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7368652003273666     
 Born           1   2.8153975097795329E-002
 Born           2   6.0432298738033632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4735286062171928     
 Born           1   2.6948600888770814E-002
 Born           2   5.5224038695275566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4733043106420611     
 Born           1   2.6948600888771834E-002
 Born           2   5.5224038704150011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4735286896703217     
 Born           1   2.8153975097787956E-002
 Born           2   6.0432298759294031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7368877850495075     
 Born           1   2.6948600888773221E-002
 Born           2   5.5224038706726719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4699040674748067     
 Born           1   2.6948600888779803E-002
 Born           2   5.5224038706898884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7366634894772459     
 Born           1   2.6948600888783029E-002
 Born           2   5.5224038702674094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7368652003274052     
 Born           1   2.8153975097804002E-002
 Born           2   6.0432298731800154E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4605610755732     
 Born           1   2.2155657904326595E-002
 Born           2   3.4855840971319456E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4925725282231914     
 Born           1   2.8153975097790249E-002
 Born           2   6.0432298743340375E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7368877850494466     
 Born           1   2.6948600888782249E-002
 Born           2   5.5224038699045838E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7366634894771225     
 Born           1   2.6948600888768721E-002
 Born           2   5.5224038701328212E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4699040674748582     
 Born           1   2.6948600888783866E-002
 Born           2   5.5224038689583891E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7368652003273666     
 Born           1   2.8153975097795329E-002
 Born           2   6.0432298738033632E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4735286062171928     
 Born           1   2.6948600888770814E-002
 Born           2   5.5224038695275566E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4733043106420611     
 Born           1   2.6948600888771834E-002
 Born           2   5.5224038704150011E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4735286896703217     
 Born           1   2.8153975097787956E-002
 Born           2   6.0432298759294031E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7368877850495075     
 Born           1   2.6948600888773221E-002
 Born           2   5.5224038706726719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4699040674748067     
 Born           1   2.6948600888779803E-002
 Born           2   5.5224038706898884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7366634894772459     
 Born           1   2.6948600888783029E-002
 Born           2   5.5224038702674094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7368652003274052     
 Born           1   2.8153975097804002E-002
 Born           2   6.0432298731800154E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.129610466806792     
 Born           1   2.2292913647887026E-002
 Born           2   3.5303704669495610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2610927927131481     
 Born           1   2.8374787979263901E-002
 Born           2   6.1380709794534223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7281164454750462     
 Born           1   2.7150578620553954E-002
 Born           2   5.6068431769671034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914206217595393     
 Born           1   2.7150578620550116E-002
 Born           2   5.6068431770615496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4603032498484447     
 Born           1   2.7150578620558096E-002
 Born           2   5.6068431770574317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7321868128560305     
 Born           1   2.8374787979267062E-002
 Born           2   6.1380709766092876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3830446199121740     
 Born           1   2.7150578620554998E-002
 Born           2   5.6068431768951937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4603032498467723     
 Born           1   2.7150578620545762E-002
 Born           2   5.6068431773721166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3830447033304978     
 Born           1   2.8374787979254700E-002
 Born           2   6.1380709798202268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7281164454750129     
 Born           1   2.7150578620550932E-002
 Born           2   5.6068431774054105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4603032498484030     
 Born           1   2.7150578620555064E-002
 Born           2   5.6068431771952961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914206217596561     
 Born           1   2.7150578620558752E-002
 Born           2   5.6068431770494953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7321868128559910     
 Born           1   2.8374787979263627E-002
 Born           2   6.1380709784746059E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8631763656886     
 Born           1   2.2292913647887026E-002
 Born           2   3.5303704669495610E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6365648736568286     
 Born           1   2.8374787979263901E-002
 Born           2   6.1380709794534223E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7281164454750462     
 Born           1   2.7150578620553954E-002
 Born           2   5.6068431769671034E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6914206217595393     
 Born           1   2.7150578620550116E-002
 Born           2   5.6068431770615496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4603032498484447     
 Born           1   2.7150578620558096E-002
 Born           2   5.6068431770574317E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7321868128560305     
 Born           1   2.8374787979267062E-002
 Born           2   6.1380709766092876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3830446199121740     
 Born           1   2.7150578620554998E-002
 Born           2   5.6068431768951937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4603032498467723     
 Born           1   2.7150578620545762E-002
 Born           2   5.6068431773721166E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3830447033304978     
 Born           1   2.8374787979254700E-002
 Born           2   6.1380709798202268E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7281164454750129     
 Born           1   2.7150578620550932E-002
 Born           2   5.6068431774054105E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4603032498484030     
 Born           1   2.7150578620555064E-002
 Born           2   5.6068431771952961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6914206217596561     
 Born           1   2.7150578620558752E-002
 Born           2   5.6068431770494953E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7321868128559910     
 Born           1   2.8374787979263627E-002
 Born           2   6.1380709784746059E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.447249045975916     
 Born           1   2.2470219933276567E-002
 Born           2   3.5849245112009108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4375482984791033     
 Born           1   2.8653315844118434E-002
 Born           2   6.2524457189224982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415733747712325     
 Born           1   2.7406398386408362E-002
 Born           2   5.7087899643896649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434764016405641     
 Born           1   2.7406398386399074E-002
 Born           2   5.7087899645235388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4872805130659081     
 Born           1   2.7406398386411665E-002
 Born           2   5.7087899642520261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7457071478241439     
 Born           1   2.8653315844139951E-002
 Born           2   6.2524457185492887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2871579743693538     
 Born           1   2.7406398386402558E-002
 Born           2   5.7087899648665058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4872805130642224     
 Born           1   2.7406398386404844E-002
 Born           2   5.7087899636351604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2871580577417490     
 Born           1   2.8653315844112570E-002
 Born           2   6.2524457192844970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415733747711930     
 Born           1   2.7406398386405833E-002
 Born           2   5.7087899652906884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4872805130658620     
 Born           1   2.7406398386397499E-002
 Born           2   5.7087899653116745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434764016406809     
 Born           1   2.7406398386407932E-002
 Born           2   5.7087899648546094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7457071478240955     
 Born           1   2.8653315844141561E-002
 Born           2   6.2524457190277878E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8308812747104     
 Born           1   2.2470219933276567E-002
 Born           2   3.5849245112009108E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8080554573465450     
 Born           1   2.8653315844118434E-002
 Born           2   6.2524457189224982E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7415733747712325     
 Born           1   2.7406398386408362E-002
 Born           2   5.7087899643896649E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6434764016405641     
 Born           1   2.7406398386399074E-002
 Born           2   5.7087899645235388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4872805130659081     
 Born           1   2.7406398386411665E-002
 Born           2   5.7087899642520261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7457071478241439     
 Born           1   2.8653315844139951E-002
 Born           2   6.2524457185492887E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2871579743693538     
 Born           1   2.7406398386402558E-002
 Born           2   5.7087899648665058E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4872805130642224     
 Born           1   2.7406398386404844E-002
 Born           2   5.7087899636351604E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2871580577417490     
 Born           1   2.8653315844112570E-002
 Born           2   6.2524457192844970E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7415733747711930     
 Born           1   2.7406398386405833E-002
 Born           2   5.7087899652906884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4872805130658620     
 Born           1   2.7406398386397499E-002
 Born           2   5.7087899653116745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6434764016406809     
 Born           1   2.7406398386407932E-002
 Born           2   5.7087899648546094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7457071478240955     
 Born           1   2.8653315844141561E-002
 Born           2   6.2524457190277878E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.551032114854529     
 Born           1   2.2695122114989388E-002
 Born           2   3.6507415751747029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6449812365538303     
 Born           1   2.8999762192993321E-002
 Born           2   6.3891950406167573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7598091731155363     
 Born           1   2.7725703186524356E-002
 Born           2   5.8308069767834466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934310041019528     
 Born           1   2.7725703186523551E-002
 Born           2   5.8308069771237187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5238285299638559     
 Born           1   2.7725703186517302E-002
 Born           2   5.8308069783954221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7640193676850586     
 Born           1   2.8999762192987361E-002
 Born           2   6.3891950408552072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1870689766236051     
 Born           1   2.7725703186518763E-002
 Born           2   5.8308069773754494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5238285299621444     
 Born           1   2.7725703186524439E-002
 Born           2   5.8308069770305972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1870690599339779     
 Born           1   2.8999762192989737E-002
 Born           2   6.3891950409848683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7598091731154981     
 Born           1   2.7725703186529740E-002
 Born           2   5.8308069771891516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5238285299638141     
 Born           1   2.7725703186523357E-002
 Born           2   5.8308069770978428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934310041020581     
 Born           1   2.7725703186526750E-002
 Born           2   5.8308069779240848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7640193676850142     
 Born           1   2.8999762192994282E-002
 Born           2   6.3891950405135480E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.68486086120367     
 Born           1   2.2695122114989388E-002
 Born           2   3.6507415751747029E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0095670586953078     
 Born           1   2.8999762192993321E-002
 Born           2   6.3891950406167573E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7598091731155363     
 Born           1   2.7725703186524356E-002
 Born           2   5.8308069767834466E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5934310041019528     
 Born           1   2.7725703186523551E-002
 Born           2   5.8308069771237187E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5238285299638559     
 Born           1   2.7725703186517302E-002
 Born           2   5.8308069783954221E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7640193676850586     
 Born           1   2.8999762192987361E-002
 Born           2   6.3891950408552072E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1870689766236051     
 Born           1   2.7725703186518763E-002
 Born           2   5.8308069773754494E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5238285299621444     
 Born           1   2.7725703186524439E-002
 Born           2   5.8308069770305972E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1870690599339779     
 Born           1   2.8999762192989737E-002
 Born           2   6.3891950409848683E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7598091731154981     
 Born           1   2.7725703186529740E-002
 Born           2   5.8308069771891516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5238285299638141     
 Born           1   2.7725703186523357E-002
 Born           2   5.8308069770978428E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5934310041020581     
 Born           1   2.7725703186526750E-002
 Born           2   5.8308069779240848E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7640193676850142     
 Born           1   2.8999762192994282E-002
 Born           2   6.3891950405135480E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.546089401325066     
 Born           1   2.2975347404190584E-002
 Born           2   3.7294163067846334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8850393768525340     
 Born           1   2.9424754697259834E-002
 Born           2   6.5514000566718598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7837002251170220     
 Born           1   2.8118513950439194E-002
 Born           2   5.9756688869126023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5417007177116115     
 Born           1   2.8118513950434659E-002
 Born           2   5.9756688870653251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5717018981037567     
 Born           1   2.8118513950439968E-002
 Born           2   5.9756688877118681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880016854583181     
 Born           1   2.9424754697263321E-002
 Born           2   6.5514000566652272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0836101543829493     
 Born           1   2.8118513950436051E-002
 Born           2   5.9756688864205216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5717018981020248     
 Born           1   2.8118513950429771E-002
 Born           2   5.9756688872396377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0836102376048293     
 Born           1   2.9424754697262166E-002
 Born           2   6.5514000568174153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7837002251169842     
 Born           1   2.8118513950432373E-002
 Born           2   5.9756688882176477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5717018981037132     
 Born           1   2.8118513950431221E-002
 Born           2   5.9756688865677732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5417007177117164     
 Born           1   2.8118513950438379E-002
 Born           2   5.9756688873419776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7880016854582714     
 Born           1   2.9424754697253027E-002
 Born           2   6.5514000570249112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.72487290388028     
 Born           1   2.2975347404190584E-002
 Born           2   3.7294163067846334E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2424220514102631     
 Born           1   2.9424754697259834E-002
 Born           2   6.5514000566718598E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7837002251170220     
 Born           1   2.8118513950439194E-002
 Born           2   5.9756688869126023E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5417007177116115     
 Born           1   2.8118513950434659E-002
 Born           2   5.9756688870653251E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5717018981037567     
 Born           1   2.8118513950439968E-002
 Born           2   5.9756688877118681E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7880016854583181     
 Born           1   2.9424754697263321E-002
 Born           2   6.5514000566652272E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0836101543829493     
 Born           1   2.8118513950436051E-002
 Born           2   5.9756688864205216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5717018981020248     
 Born           1   2.8118513950429771E-002
 Born           2   5.9756688872396377E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0836102376048293     
 Born           1   2.9424754697262166E-002
 Born           2   6.5514000568174153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7837002251169842     
 Born           1   2.8118513950432373E-002
 Born           2   5.9756688882176477E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5717018981037132     
 Born           1   2.8118513950431221E-002
 Born           2   5.9756688865677732E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5417007177117164     
 Born           1   2.8118513950438379E-002
 Born           2   5.9756688873419776E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7880016854582714     
 Born           1   2.9424754697253027E-002
 Born           2   6.5514000570249112E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.582578104479875     
 Born           1   2.3318171473598982E-002
 Born           2   3.8225429756597063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1567394528433432     
 Born           1   2.9938593234722925E-002
 Born           2   6.7422227858979670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8140616175530280     
 Born           1   2.8594509729340731E-002
 Born           2   6.1462165434956955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4883842387471753     
 Born           1   2.8594509729339249E-002
 Born           2   6.1462165435364018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325326238231002     
 Born           1   2.8594509729336831E-002
 Born           2   6.1462165435018334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8184710207905095     
 Born           1   2.9938593234710771E-002
 Born           2   6.7422227860473334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9769788357406730     
 Born           1   2.8594509729332418E-002
 Born           2   6.1462165417682470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325326238213318     
 Born           1   2.8594509729335704E-002
 Born           2   6.1462165439305920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9769789188272444     
 Born           1   2.9938593234725860E-002
 Born           2   6.7422227854480461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8140616175529907     
 Born           1   2.8594509729337910E-002
 Born           2   6.1462165437282216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6325326238230531     
 Born           1   2.8594509729326482E-002
 Born           2   6.1462165416239248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4883842387472757     
 Born           1   2.8594509729332442E-002
 Born           2   6.1462165427947913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8184710207904602     
 Born           1   2.9938593234720510E-002
 Born           2   6.7422227853165947E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.20378786359208     
 Born           1   2.3318171473598982E-002
 Born           2   3.8225429756597063E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5051459103948117     
 Born           1   2.9938593234722925E-002
 Born           2   6.7422227858979670E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8140616175530280     
 Born           1   2.8594509729340731E-002
 Born           2   6.1462165434956955E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4883842387471753     
 Born           1   2.8594509729339249E-002
 Born           2   6.1462165435364018E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6325326238231002     
 Born           1   2.8594509729336831E-002
 Born           2   6.1462165435018334E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8184710207905095     
 Born           1   2.9938593234710771E-002
 Born           2   6.7422227860473334E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9769788357406730     
 Born           1   2.8594509729332418E-002
 Born           2   6.1462165417682470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6325326238213318     
 Born           1   2.8594509729335704E-002
 Born           2   6.1462165439305920E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9769789188272444     
 Born           1   2.9938593234725860E-002
 Born           2   6.7422227854480461E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8140616175529907     
 Born           1   2.8594509729337910E-002
 Born           2   6.1462165437282216E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6325326238230531     
 Born           1   2.8594509729326482E-002
 Born           2   6.1462165416239248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4883842387472757     
 Born           1   2.8594509729332442E-002
 Born           2   6.1462165427947913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8184710207904602     
 Born           1   2.9938593234720510E-002
 Born           2   6.7422227853165947E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.839249971187325     
 Born           1   2.3729321268997787E-002
 Born           2   3.9315293507670756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4538577613249313     
 Born           1   3.0549921200144537E-002
 Born           2   6.9645970425646539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8515256579995518     
 Born           1   2.9161761102671335E-002
 Born           2   6.3450755566808782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701648913202399     
 Born           1   2.9161761102668254E-002
 Born           2   6.3450755566346072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7075869551534426     
 Born           1   2.9161761102681524E-002
 Born           2   6.3450755553944941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8560613142472198     
 Born           1   3.0549921200163511E-002
 Born           2   6.9645970436588335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0183240273103511     
 Born           1   2.9161761102677715E-002
 Born           2   6.3450755557813293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7075869551516423     
 Born           1   2.9161761102667407E-002
 Born           2   6.3450755572012573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0180486059757810     
 Born           1   3.0549921200149481E-002
 Born           2   6.9645970437117710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8515256579995159     
 Born           1   2.9161761102671994E-002
 Born           2   6.3450755564900112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7075869551534018     
 Born           1   2.9161761102679384E-002
 Born           2   6.3450755555802762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701648913199650     
 Born           1   2.9161761102678669E-002
 Born           2   6.3450755554565646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8560613142471718     
 Born           1   3.0549921200155393E-002
 Born           2   6.9645970444057797E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.29161621569847     
 Born           1   2.3729321268997787E-002
 Born           2   3.9315293507670756E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7908129888171507     
 Born           1   3.0549921200144537E-002
 Born           2   6.9645970425646539E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8515256579995518     
 Born           1   2.9161761102671335E-002
 Born           2   6.3450755566808782E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4701648913202399     
 Born           1   2.9161761102668254E-002
 Born           2   6.3450755566346072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7075869551534426     
 Born           1   2.9161761102681524E-002
 Born           2   6.3450755553944941E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8560613142472198     
 Born           1   3.0549921200163511E-002
 Born           2   6.9645970436588335E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0183240273103511     
 Born           1   2.9161761102677715E-002
 Born           2   6.3450755557813293E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7075869551516423     
 Born           1   2.9161761102667407E-002
 Born           2   6.3450755572012573E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0180486059757810     
 Born           1   3.0549921200149481E-002
 Born           2   6.9645970437117710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8515256579995159     
 Born           1   2.9161761102671994E-002
 Born           2   6.3450755564900112E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7075869551534018     
 Born           1   2.9161761102679384E-002
 Born           2   6.3450755555802762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4701648913199650     
 Born           1   2.9161761102678669E-002
 Born           2   6.3450755554565646E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8560613142471718     
 Born           1   3.0549921200155393E-002
 Born           2   6.9645970444057797E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.468558442408280     
 Born           1   2.4211156115362963E-002
 Born           2   4.0572715848950609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7611937459729656     
 Born           1   3.1263490141855248E-002
 Born           2   7.2206751572505219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8963443948926870     
 Born           1   2.9824605646517566E-002
 Born           2   6.5741542100749171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5103131030182486     
 Born           1   2.9824605646502380E-002
 Born           2   6.5741542107828401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7973700662204921     
 Born           1   2.9824605646526794E-002
 Born           2   6.5741542107932620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9010256916553470     
 Born           1   3.1263490141839823E-002
 Born           2   7.2206751570312068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0980090190868825     
 Born           1   2.9824605646507480E-002
 Born           2   6.5741542104074161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7973700662186403     
 Born           1   2.9824605646511945E-002
 Born           2   6.5741542104399124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0977301018667385     
 Born           1   3.1263490141858606E-002
 Born           2   7.2206751567293324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8963443948926528     
 Born           1   2.9824605646520130E-002
 Born           2   6.5741542104930776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7973700662204477     
 Born           1   2.9824605646520012E-002
 Born           2   6.5741542094734098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5103131030179617     
 Born           1   2.9824605646518895E-002
 Born           2   6.5741542109606140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9010256916552954     
 Born           1   3.1263490141844548E-002
 Born           2   7.2206751571410514E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.02486797039535     
 Born           1   2.4211156115362963E-002
 Born           2   4.0572715848950609E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0833059251119943     
 Born           1   3.1263490141855248E-002
 Born           2   7.2206751572505219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8963443948926870     
 Born           1   2.9824605646517566E-002
 Born           2   6.5741542100749171E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5103131030182486     
 Born           1   2.9824605646502380E-002
 Born           2   6.5741542107828401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7973700662204921     
 Born           1   2.9824605646526794E-002
 Born           2   6.5741542107932620E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9010256916553470     
 Born           1   3.1263490141839823E-002
 Born           2   7.2206751570312068E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0980090190868825     
 Born           1   2.9824605646507480E-002
 Born           2   6.5741542104074161E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7973700662186403     
 Born           1   2.9824605646511945E-002
 Born           2   6.5741542104399124E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0977301018667385     
 Born           1   3.1263490141858606E-002
 Born           2   7.2206751567293324E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8963443948926528     
 Born           1   2.9824605646520130E-002
 Born           2   6.5741542104930776E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7973700662204477     
 Born           1   2.9824605646520012E-002
 Born           2   6.5741542094734098E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5103131030179617     
 Born           1   2.9824605646518895E-002
 Born           2   6.5741542109606140E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9010256916552954     
 Born           1   3.1263490141844548E-002
 Born           2   7.2206751571410514E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.221438804139147     
 Born           1   2.4759815474395229E-002
 Born           2   4.1996224237679046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0508091314087569     
 Born           1   3.2076606966963649E-002
 Born           2   7.5109053176996825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480845384856802     
 Born           1   3.0580279596293378E-002
 Born           2   6.8338080882525892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5565910529126432     
 Born           1   3.0580279596290443E-002
 Born           2   6.8338080885707659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9010153182330338     
 Born           1   3.0580279596297968E-002
 Born           2   6.8338080893498817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9529308041362525     
 Born           1   3.2076606966965016E-002
 Born           2   7.5109053185574355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1899427351747818     
 Born           1   3.0580279596285270E-002
 Born           2   6.8338080901440232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9010153182311376     
 Born           1   3.0580279596293933E-002
 Born           2   6.8338080893943557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1896597660043842     
 Born           1   3.2076606966969227E-002
 Born           2   7.5109053176751470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9480845384856393     
 Born           1   3.0580279596301663E-002
 Born           2   6.8338080889662300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9010153182329903     
 Born           1   3.0580279596276613E-002
 Born           2   6.8338080899974757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5565910529123461     
 Born           1   3.0580279596298523E-002
 Born           2   6.8338080893749607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9529308041362023     
 Born           1   3.2076606966958479E-002
 Born           2   7.5109053188390326E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.23712804966431     
 Born           1   2.4759815474395229E-002
 Born           2   4.1996224237679046E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3536720875165393     
 Born           1   3.2076606966963649E-002
 Born           2   7.5109053176996825E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9480845384856802     
 Born           1   3.0580279596293378E-002
 Born           2   6.8338080882525892E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5565910529126432     
 Born           1   3.0580279596290443E-002
 Born           2   6.8338080885707659E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9010153182330338     
 Born           1   3.0580279596297968E-002
 Born           2   6.8338080893498817E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9529308041362525     
 Born           1   3.2076606966965016E-002
 Born           2   7.5109053185574355E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1899427351747818     
 Born           1   3.0580279596285270E-002
 Born           2   6.8338080901440232E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9010153182311376     
 Born           1   3.0580279596293933E-002
 Born           2   6.8338080893943557E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1896597660043842     
 Born           1   3.2076606966969227E-002
 Born           2   7.5109053176751470E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9480845384856393     
 Born           1   3.0580279596301663E-002
 Born           2   6.8338080889662300E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9010153182329903     
 Born           1   3.0580279596276613E-002
 Born           2   6.8338080899974757E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5565910529123461     
 Born           1   3.0580279596298523E-002
 Born           2   6.8338080893749607E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9529308041362023     
 Born           1   3.2076606966958479E-002
 Born           2   7.5109053188390326E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.795757806239401     
 Born           1   2.5361094452492735E-002
 Born           2   4.3565896612769450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2817927150270370     
 Born           1   3.2973912490380515E-002
 Born           2   7.8326132521129387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0051916623299557     
 Born           1   3.1413979394269188E-002
 Born           2   7.1215586635277859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076570266554411     
 Born           1   3.1413979394272068E-002
 Born           2   7.1215586633471402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0154117860952487     
 Born           1   3.1413979394279458E-002
 Born           2   7.1215586623226464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0102201532323054     
 Born           1   3.2973912490389175E-002
 Born           2   7.8326132518957933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2913902702854685     
 Born           1   3.1413979394276627E-002
 Born           2   7.1215586617322902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0154117860932903     
 Born           1   3.1413979394269438E-002
 Born           2   7.1215586628453159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2911028503995468     
 Born           1   3.2973912490381431E-002
 Born           2   7.8326132515840540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0051916623299144     
 Born           1   3.1413979394277397E-002
 Born           2   7.1215586633182463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0154117860952017     
 Born           1   3.1413979394266704E-002
 Born           2   7.1215586617381937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076570266551253     
 Born           1   3.1413979394280110E-002
 Born           2   7.1215586624194413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0102201532322548     
 Born           1   3.2973912490384671E-002
 Born           2   7.8326132523138021E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.47095160692618     
 Born           1   2.5361094452492735E-002
 Born           2   4.3565896612769450E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5602298574029474     
 Born           1   3.2973912490380515E-002
 Born           2   7.8326132521129387E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0051916623299557     
 Born           1   3.1413979394269188E-002
 Born           2   7.1215586635277859E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6076570266554411     
 Born           1   3.1413979394272068E-002
 Born           2   7.1215586633471402E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0154117860952487     
 Born           1   3.1413979394279458E-002
 Born           2   7.1215586623226464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0102201532323054     
 Born           1   3.2973912490389175E-002
 Born           2   7.8326132518957933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2913902702854685     
 Born           1   3.1413979394276627E-002
 Born           2   7.1215586617322902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0154117860932903     
 Born           1   3.1413979394269438E-002
 Born           2   7.1215586628453159E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2911028503995468     
 Born           1   3.2973912490381431E-002
 Born           2   7.8326132515840540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0051916623299144     
 Born           1   3.1413979394277397E-002
 Born           2   7.1215586633182463E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0154117860952017     
 Born           1   3.1413979394266704E-002
 Born           2   7.1215586617381937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6076570266551253     
 Born           1   3.1413979394280110E-002
 Born           2   7.1215586624194413E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0102201532322548     
 Born           1   3.2973912490384671E-002
 Born           2   7.8326132523138021E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.270488914838097     
 Born           1   2.5985235435799683E-002
 Born           2   4.5232692313185631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9741335751654683     
 Born           1   3.3920611269035200E-002
 Born           2   8.1780618577696694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0644457109586263     
 Born           1   3.2292477559330637E-002
 Born           2   7.4303442979334824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6607171684109070     
 Born           1   3.2292477559331192E-002
 Born           2   7.4303442985703021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1341141003750455     
 Born           1   3.2292477559330200E-002
 Born           2   7.4303442982083927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0696684251754429     
 Born           1   3.3920611269045262E-002
 Born           2   8.1780618566271724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3966801640493971     
 Born           1   3.2292477559337819E-002
 Born           2   7.4303442978095188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1341141003730240     
 Born           1   3.2292477559331130E-002
 Born           2   7.4303442976823730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3963882058541355     
 Born           1   3.3920611269030392E-002
 Born           2   8.1780618570830347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0644457109585845     
 Born           1   3.2292477559335453E-002
 Born           2   7.4303442972461389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1341141003750002     
 Born           1   3.2292477559340171E-002
 Born           2   7.4303442972253845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6607171684105801     
 Born           1   3.2292477559346250E-002
 Born           2   7.4303442975425028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0696684251753927     
 Born           1   3.3920611269054407E-002
 Born           2   8.1780618569325813E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.88760761901005     
 Born           1   2.5985235435799683E-002
 Born           2   4.5232692313185631E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9741335751654683     
 Born           1   3.3920611269035200E-002
 Born           2   8.1780618577696694E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0644457109586263     
 Born           1   3.2292477559330637E-002
 Born           2   7.4303442979334824E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6607171684109070     
 Born           1   3.2292477559331192E-002
 Born           2   7.4303442985703021E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1341141003750455     
 Born           1   3.2292477559330200E-002
 Born           2   7.4303442982083927E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0696684251754429     
 Born           1   3.3920611269045262E-002
 Born           2   8.1780618566271724E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3966801640493971     
 Born           1   3.2292477559337819E-002
 Born           2   7.4303442978095188E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1341141003730240     
 Born           1   3.2292477559331130E-002
 Born           2   7.4303442976823730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3963882058541355     
 Born           1   3.3920611269030392E-002
 Born           2   8.1780618570830347E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0644457109585845     
 Born           1   3.2292477559335453E-002
 Born           2   7.4303442972461389E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1341141003750002     
 Born           1   3.2292477559340171E-002
 Born           2   7.4303442972253845E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6607171684105801     
 Born           1   3.2292477559346250E-002
 Born           2   7.4303442975425028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0696684251753927     
 Born           1   3.3920611269054407E-002
 Born           2   8.1780618569325813E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.387712520577587     
 Born           1   2.6581958020341565E-002
 Born           2   4.6907200916453474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8374126260239905     
 Born           1   3.4855593072273747E-002
 Born           2   8.5322896746750811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1204466120609209     
 Born           1   3.3157671767326077E-002
 Born           2   7.7465789442892816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7110724478224455     
 Born           1   3.3157671767316592E-002
 Born           2   7.7465789450127602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2463124092904190     
 Born           1   3.3157671767339532E-002
 Born           2   7.7465789443119577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1258658406642978     
 Born           1   3.4855593072268980E-002
 Born           2   8.5322896751968195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4962950970865752     
 Born           1   3.3157671767332156E-002
 Born           2   7.7465789441499725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2463124092883344     
 Born           1   3.3157671767322767E-002
 Born           2   7.7465789446907440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4959990219973074     
 Born           1   3.4855593072280658E-002
 Born           2   8.5322896740544946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1204466120608818     
 Born           1   3.3157671767329901E-002
 Born           2   7.7465789445001820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2463124092903657     
 Born           1   3.3157671767328201E-002
 Born           2   7.7465789442597723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7110724478221027     
 Born           1   3.3157671767328915E-002
 Born           2   7.7465789453189945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1258658406642441     
 Born           1   3.4855593072269875E-002
 Born           2   8.5322896760537986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.22494209266915     
 Born           1   2.6581958020341565E-002
 Born           2   4.6907200916453474E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8374126260239905     
 Born           1   3.4855593072273747E-002
 Born           2   8.5322896746750811E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1204466120609209     
 Born           1   3.3157671767326077E-002
 Born           2   7.7465789442892816E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7110724478224455     
 Born           1   3.3157671767316592E-002
 Born           2   7.7465789450127602E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2463124092904190     
 Born           1   3.3157671767339532E-002
 Born           2   7.7465789443119577E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1258658406642978     
 Born           1   3.4855593072268980E-002
 Born           2   8.5322896751968195E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4962950970865752     
 Born           1   3.3157671767332156E-002
 Born           2   7.7465789441499725E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2463124092883344     
 Born           1   3.3157671767322767E-002
 Born           2   7.7465789446907440E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4959990219973074     
 Born           1   3.4855593072280658E-002
 Born           2   8.5322896740544946E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1204466120608818     
 Born           1   3.3157671767329901E-002
 Born           2   7.7465789445001820E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2463124092903657     
 Born           1   3.3157671767328201E-002
 Born           2   7.7465789442597723E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7110724478221027     
 Born           1   3.3157671767328915E-002
 Born           2   7.7465789453189945E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1258658406642441     
 Born           1   3.4855593072269875E-002
 Born           2   8.5322896760537986E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.637132954869159     
 Born           1   2.7079071006429228E-002
 Born           2   4.8453815790123732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7218444852594352     
 Born           1   3.5688351286003728E-002
 Born           2   8.8716976256541762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1654744470689709     
 Born           1   3.3923777560036783E-002
 Born           2   8.0488977845117655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519892555738030     
 Born           1   3.3923777560013718E-002
 Born           2   8.0488977847897604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3365519896998235     
 Born           1   3.3923777560030621E-002
 Born           2   8.0488977830429955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1710775952100470     
 Born           1   3.5688351286004540E-002
 Born           2   8.8716976250928346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5766214510593102     
 Born           1   3.3923777560032169E-002
 Born           2   8.0488977822737988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3365519896976936     
 Born           1   3.3923777560024862E-002
 Born           2   8.0488977840705928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5763223944215978     
 Born           1   3.5688351285993500E-002
 Born           2   8.8716976256747801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1654744470689224     
 Born           1   3.3923777560025292E-002
 Born           2   8.0488977840020523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3365519896997657     
 Born           1   3.3923777560029920E-002
 Born           2   8.0488977827164595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519892555734424     
 Born           1   3.3923777560037893E-002
 Born           2   8.0488977828283031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1710775952099910     
 Born           1   3.5688351286005289E-002
 Born           2   8.8716976260129143E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.89382472418572     
 Born           1   2.7079071006429228E-002
 Born           2   4.8453815790123732E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7218444852594352     
 Born           1   3.5688351286003728E-002
 Born           2   8.8716976256541762E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1654744470689709     
 Born           1   3.3923777560036783E-002
 Born           2   8.0488977845117655E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7519892555738030     
 Born           1   3.3923777560013718E-002
 Born           2   8.0488977847897604E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3365519896998235     
 Born           1   3.3923777560030621E-002
 Born           2   8.0488977830429955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1710775952100470     
 Born           1   3.5688351286004540E-002
 Born           2   8.8716976250928346E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5766214510593102     
 Born           1   3.3923777560032169E-002
 Born           2   8.0488977822737988E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3365519896976936     
 Born           1   3.3923777560024862E-002
 Born           2   8.0488977840705928E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5763223944215978     
 Born           1   3.5688351285993500E-002
 Born           2   8.8716976256747801E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1654744470689224     
 Born           1   3.3923777560025292E-002
 Born           2   8.0488977840020523E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3365519896997657     
 Born           1   3.3923777560029920E-002
 Born           2   8.0488977827164595E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7519892555734424     
 Born           1   3.3923777560037893E-002
 Born           2   8.0488977828283031E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1710775952099910     
 Born           1   3.5688351286005289E-002
 Born           2   8.8716976260129143E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.221639272070362     
 Born           1   2.7390004355533959E-002
 Born           2   4.9700810651834006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.547741744610155     
 Born           1   3.6306312385632866E-002
 Born           2   9.1651895803947263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1902733401121339     
 Born           1   3.4484419115382386E-002
 Born           2   8.3092209697339757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7753734657050764     
 Born           1   3.4484419115374899E-002
 Born           2   8.3092209694510450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3863019399484129     
 Born           1   3.4484419115377425E-002
 Born           2   8.3092209717417420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1960286629548280     
 Born           1   3.6306312385632644E-002
 Born           2   9.1651895805376933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6213265320397294     
 Born           1   3.4484419115366600E-002
 Born           2   8.3092209702546611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3863019399462386     
 Born           1   3.4484419115371374E-002
 Born           2   8.3092209701886508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6210264681790756     
 Born           1   3.6306312385619086E-002
 Born           2   9.1651895808657973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1902733401120886     
 Born           1   3.4484419115377134E-002
 Born           2   8.3092209702013753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3863019399483640     
 Born           1   3.4484419115358787E-002
 Born           2   8.3092209723747737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7753734657047064     
 Born           1   3.4484419115389520E-002
 Born           2   8.3092209697558630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1960286629547725     
 Born           1   3.6306312385624581E-002
 Born           2   9.1651895812231381E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.31474789122694     
 Born           1   2.7390004355533959E-002
 Born           2   4.9700810651834006E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.547741744610155     
 Born           1   3.6306312385632866E-002
 Born           2   9.1651895803947263E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1902733401121339     
 Born           1   3.4484419115382386E-002
 Born           2   8.3092209697339757E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7753734657050764     
 Born           1   3.4484419115374899E-002
 Born           2   8.3092209694510450E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3863019399484129     
 Born           1   3.4484419115377425E-002
 Born           2   8.3092209717417420E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1960286629548280     
 Born           1   3.6306312385632644E-002
 Born           2   9.1651895805376933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6213265320397294     
 Born           1   3.4484419115366600E-002
 Born           2   8.3092209702546611E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3863019399462386     
 Born           1   3.4484419115371374E-002
 Born           2   8.3092209701886508E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6210264681790756     
 Born           1   3.6306312385619086E-002
 Born           2   9.1651895808657973E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1902733401120886     
 Born           1   3.4484419115377134E-002
 Born           2   8.3092209702013753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3863019399483640     
 Born           1   3.4484419115358787E-002
 Born           2   8.3092209723747737E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7753734657047064     
 Born           1   3.4484419115389520E-002
 Born           2   8.3092209697558630E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1960286629547725     
 Born           1   3.6306312385624581E-002
 Born           2   9.1651895812231381E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   65.141421057278478     
 Born           1   2.7434470333775482E-002
 Born           2   5.0476073526330155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.217633711242868     
 Born           1   3.6598625408557246E-002
 Born           2   9.3797763919310727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862078769472002     
 Born           1   3.4735290497696004E-002
 Born           2   8.4978508435942977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7736434109195209     
 Born           1   3.4735290497681717E-002
 Born           2   8.4978508448371810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3782716927167797     
 Born           1   3.4735290497684763E-002
 Born           2   8.4978508443835562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1920638905299055     
 Born           1   3.6598625408562076E-002
 Born           2   9.3797763897636427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6151569580626335     
 Born           1   3.4735290497674716E-002
 Born           2   8.4978508442752471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3782716927145815     
 Born           1   3.4735290497672724E-002
 Born           2   8.4978508439442551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6148586200327815     
 Born           1   3.6598625408557434E-002
 Born           2   9.3797763910788057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862078769471522     
 Born           1   3.4735290497691196E-002
 Born           2   8.4978508437109809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3782716927167264     
 Born           1   3.4735290497679407E-002
 Born           2   8.4978508438462473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7736434109191355     
 Born           1   3.4735290497684680E-002
 Born           2   8.4978508438086011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1920638905298482     
 Born           1   3.6598625408562159E-002
 Born           2   9.3797763900814644E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.51447666002321     
 Born           1   2.7434470333775482E-002
 Born           2   5.0476073526330155E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.217633711242868     
 Born           1   3.6598625408557246E-002
 Born           2   9.3797763919310727E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1862078769472002     
 Born           1   3.4735290497696004E-002
 Born           2   8.4978508435942977E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7736434109195209     
 Born           1   3.4735290497681717E-002
 Born           2   8.4978508448371810E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3782716927167797     
 Born           1   3.4735290497684763E-002
 Born           2   8.4978508443835562E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1920638905299055     
 Born           1   3.6598625408562076E-002
 Born           2   9.3797763897636427E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6151569580626335     
 Born           1   3.4735290497674716E-002
 Born           2   8.4978508442752471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3782716927145815     
 Born           1   3.4735290497672724E-002
 Born           2   8.4978508439442551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6148586200327815     
 Born           1   3.6598625408557434E-002
 Born           2   9.3797763910788057E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1862078769471522     
 Born           1   3.4735290497691196E-002
 Born           2   8.4978508437109809E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3782716927167264     
 Born           1   3.4735290497679407E-002
 Born           2   8.4978508438462473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7736434109191355     
 Born           1   3.4735290497684680E-002
 Born           2   8.4978508438086011E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1920638905298482     
 Born           1   3.6598625408562159E-002
 Born           2   9.3797763900814644E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.440231792434517     
 Born           1   2.7168601157597047E-002
 Born           2   5.0664556577078257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.646198313237145     
 Born           1   3.6493852768929448E-002
 Born           2   9.4905147166050681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1484623639300189     
 Born           1   3.4609861987339813E-002
 Born           2   8.5924646273852982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425209942960427     
 Born           1   3.4609861987324693E-002
 Born           2   8.5924646278221503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3028157527459383     
 Born           1   3.4609861987343671E-002
 Born           2   8.5924646281024207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1543534758075276     
 Born           1   3.6493852768935353E-002
 Born           2   9.4905147164087123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5495804264305129     
 Born           1   3.4609861987326969E-002
 Born           2   8.5924646284182528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3028157527437472     
 Born           1   3.4609861987324401E-002
 Born           2   8.5924646281225990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5492869306584263     
 Born           1   3.6493852768926083E-002
 Born           2   9.4905147177140497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1484623639299683     
 Born           1   3.4609861987338460E-002
 Born           2   8.5924646280510092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3028157527458868     
 Born           1   3.4609861987334532E-002
 Born           2   8.5924646279454878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425209942956514     
 Born           1   3.4609861987341749E-002
 Born           2   8.5924646279604227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1543534758074729     
 Born           1   3.6493852768941494E-002
 Born           2   9.4905147159724985E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   785.78264614090222     
 Born           1   2.7168601157597047E-002
 Born           2   5.0664556577078257E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.646198313237145     
 Born           1   3.6493852768929448E-002
 Born           2   9.4905147166050681E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1484623639300189     
 Born           1   3.4609861987339813E-002
 Born           2   8.5924646273852982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7425209942960427     
 Born           1   3.4609861987324693E-002
 Born           2   8.5924646278221503E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3028157527459383     
 Born           1   3.4609861987343671E-002
 Born           2   8.5924646281024207E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1543534758075276     
 Born           1   3.6493852768935353E-002
 Born           2   9.4905147164087123E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5495804264305129     
 Born           1   3.4609861987326969E-002
 Born           2   8.5924646284182528E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3028157527437472     
 Born           1   3.4609861987324401E-002
 Born           2   8.5924646281225990E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5492869306584263     
 Born           1   3.6493852768926083E-002
 Born           2   9.4905147177140497E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1484623639299683     
 Born           1   3.4609861987338460E-002
 Born           2   8.5924646280510092E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3028157527458868     
 Born           1   3.4609861987334532E-002
 Born           2   8.5924646279454878E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7425209942956514     
 Born           1   3.4609861987341749E-002
 Born           2   8.5924646279604227E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1543534758074729     
 Born           1   3.6493852768941494E-002
 Born           2   9.4905147159724985E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.548987426662578     
 Born           1   2.6609266318945151E-002
 Born           2   5.0260355793184570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.795930367419174     
 Born           1   3.5994305140110087E-002
 Born           2   9.4906179455964942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0787376746887807     
 Born           1   3.4111709989678614E-002
 Born           2   8.5872208140770360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6833977934063755     
 Born           1   3.4111709989667213E-002
 Born           2   8.5872208137212185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633334588377204     
 Born           1   3.4111709989657985E-002
 Born           2   8.5872208154122648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0845958833126463     
 Born           1   3.5994305140110948E-002
 Born           2   9.4906179453977166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4275484969969865     
 Born           1   3.4111709989657582E-002
 Born           2   8.5872208137502968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633334588355488     
 Born           1   3.4111709989655362E-002
 Born           2   8.5872208147404864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4272627294121616     
 Born           1   3.5994305140106556E-002
 Born           2   9.4906179457823807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0787376746887332     
 Born           1   3.4111709989658498E-002
 Born           2   8.5872208150240757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633334588376645     
 Born           1   3.4111709989661336E-002
 Born           2   8.5872208145928289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6833977934059789     
 Born           1   3.4111709989664098E-002
 Born           2   8.5872208152767816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0845958833125922     
 Born           1   3.5994305140109442E-002
 Born           2   9.4906179457300856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   745.96668858761734     
 Born           1   2.6609266318945151E-002
 Born           2   5.0260355793184570E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.795930367419174     
 Born           1   3.5994305140110087E-002
 Born           2   9.4906179455964942E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0787376746887807     
 Born           1   3.4111709989678614E-002
 Born           2   8.5872208140770360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6833977934063755     
 Born           1   3.4111709989667213E-002
 Born           2   8.5872208137212185E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1633334588377204     
 Born           1   3.4111709989657985E-002
 Born           2   8.5872208154122648E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0845958833126463     
 Born           1   3.5994305140110948E-002
 Born           2   9.4906179453977166E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4275484969969865     
 Born           1   3.4111709989657582E-002
 Born           2   8.5872208137502968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1633334588355488     
 Born           1   3.4111709989655362E-002
 Born           2   8.5872208147404864E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4272627294121616     
 Born           1   3.5994305140106556E-002
 Born           2   9.4906179457823807E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0787376746887332     
 Born           1   3.4111709989658498E-002
 Born           2   8.5872208150240757E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1633334588376645     
 Born           1   3.4111709989661336E-002
 Born           2   8.5872208145928289E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6833977934059789     
 Born           1   3.4111709989664098E-002
 Born           2   8.5872208152767816E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0845958833125922     
 Born           1   3.5994305140109442E-002
 Born           2   9.4906179457300856E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.529079260171329     
 Born           1   2.5835059517040779E-002
 Born           2   4.9378168853732707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.694368985211435     
 Born           1   3.5183974258647721E-002
 Born           2   9.3953475886989008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9855535972022413     
 Born           1   3.3321695513167347E-002
 Born           2   8.4962084770261480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6036216083860562     
 Born           1   3.3321695513159590E-002
 Born           2   8.4962084763958348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9768756784056762     
 Born           1   3.3321695513160082E-002
 Born           2   8.4962084760477111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9913221918342541     
 Born           1   3.5183974258641976E-002
 Born           2   9.3953475880040763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2640417307258325     
 Born           1   3.3321695513157314E-002
 Born           2   8.4962084760796435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9768756784035562     
 Born           1   3.3321695513163802E-002
 Born           2   8.4962084762894041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2637657226439458     
 Born           1   3.5183974258638291E-002
 Born           2   9.3953475881679047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9855535972021960     
 Born           1   3.3321695513169401E-002
 Born           2   8.4962084758798576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9768756784056238     
 Born           1   3.3321695513151589E-002
 Born           2   8.4962084761465347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6036216083856640     
 Born           1   3.3321695513168846E-002
 Born           2   8.4962084757028399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9913221918342034     
 Born           1   3.5183974258640990E-002
 Born           2   9.3953475884793106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   705.09134774653728     
 Born           1   2.5835059517040779E-002
 Born           2   4.9378168853732707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.694368985211435     
 Born           1   3.5183974258647721E-002
 Born           2   9.3953475886989008E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9855535972022413     
 Born           1   3.3321695513167347E-002
 Born           2   8.4962084770261480E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6036216083860562     
 Born           1   3.3321695513159590E-002
 Born           2   8.4962084763958348E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9768756784056762     
 Born           1   3.3321695513160082E-002
 Born           2   8.4962084760477111E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9913221918342541     
 Born           1   3.5183974258641976E-002
 Born           2   9.3953475880040763E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2640417307258325     
 Born           1   3.3321695513157314E-002
 Born           2   8.4962084760796435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9768756784035562     
 Born           1   3.3321695513163802E-002
 Born           2   8.4962084762894041E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2637657226439458     
 Born           1   3.5183974258638291E-002
 Born           2   9.3953475881679047E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9855535972021960     
 Born           1   3.3321695513169401E-002
 Born           2   8.4962084758798576E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9768756784056238     
 Born           1   3.3321695513151589E-002
 Born           2   8.4962084761465347E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6036216083856640     
 Born           1   3.3321695513168846E-002
 Born           2   8.4962084757028399E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9913221918342034     
 Born           1   3.5183974258640990E-002
 Born           2   9.3953475884793106E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   56.013609950644451     
 Born           1   2.4961795418584232E-002
 Born           2   4.8214677705628442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.423958030799227     
 Born           1   3.4202937613351810E-002
 Born           2   9.2368329685503379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8817527672307759     
 Born           1   3.2373421654542218E-002
 Born           2   8.3486972884854092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143387718289731     
 Born           1   3.2373421654536959E-002
 Born           2   8.3486972891912329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7691490584013820     
 Born           1   3.2373421654550608E-002
 Born           2   8.3486972890325179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873964120359363     
 Born           1   3.4202937613358304E-002
 Born           2   9.2368329673501586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0816783784970569     
 Born           1   3.2373421654535238E-002
 Born           2   8.3486972890669793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7691490583993179     
 Born           1   3.2373421654534003E-002
 Born           2   8.3486972893759946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0814129284361771     
 Born           1   3.4202937613351990E-002
 Born           2   9.2368329688762843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8817527672307208     
 Born           1   3.2373421654546680E-002
 Born           2   8.3486972894902247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7691490584013279     
 Born           1   3.2373421654543551E-002
 Born           2   8.3486972889812108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5143387718285837     
 Born           1   3.2373421654550580E-002
 Born           2   8.3486972893956769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873964120358875     
 Born           1   3.4202937613362003E-002
 Born           2   9.2368329675247626E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   666.47789978750200     
 Born           1   2.4961795418584232E-002
 Born           2   4.8214677705628442E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.423958030799227     
 Born           1   3.4202937613351810E-002
 Born           2   9.2368329685503379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8817527672307759     
 Born           1   3.2373421654542218E-002
 Born           2   8.3486972884854092E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5143387718289731     
 Born           1   3.2373421654536959E-002
 Born           2   8.3486972891912329E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7691490584013820     
 Born           1   3.2373421654550608E-002
 Born           2   8.3486972890325179E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8873964120359363     
 Born           1   3.4202937613358304E-002
 Born           2   9.2368329673501586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0816783784970569     
 Born           1   3.2373421654535238E-002
 Born           2   8.3486972890669793E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7691490583993179     
 Born           1   3.2373421654534003E-002
 Born           2   8.3486972893759946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0814129284361771     
 Born           1   3.4202937613351990E-002
 Born           2   9.2368329688762843E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8817527672307208     
 Born           1   3.2373421654546680E-002
 Born           2   8.3486972894902247E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7691490584013279     
 Born           1   3.2373421654543551E-002
 Born           2   8.3486972889812108E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5143387718285837     
 Born           1   3.2373421654550580E-002
 Born           2   8.3486972893956769E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8873964120358875     
 Born           1   3.4202937613362003E-002
 Born           2   9.2368329675247626E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.904217311516049     
 Born           1   2.4108898849435161E-002
 Born           2   4.6986955545131946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.079914594968828     
 Born           1   3.3205377704227906E-002
 Born           2   9.0535337193870752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808290259753572     
 Born           1   3.1413361716979268E-002
 Born           2   8.1795810813128022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4272976462280371     
 Born           1   3.1413361716962539E-002
 Born           2   8.1795810819506397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5671660201351285     
 Born           1   3.1413361716971455E-002
 Born           2   8.1795810825732943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7863371236563825     
 Born           1   3.3205377704226373E-002
 Born           2   9.0535337199073554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9042429569900223     
 Born           1   3.1413361716967632E-002
 Born           2   8.1795810815841468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5671660201331283     
 Born           1   3.1413361716964572E-002
 Born           2   8.1795810815520084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9039875968664806     
 Born           1   3.3205377704229724E-002
 Born           2   9.0535337198534584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808290259753026     
 Born           1   3.1413361716965515E-002
 Born           2   8.1795810823006080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5671660201350814     
 Born           1   3.1413361716960068E-002
 Born           2   8.1795810821850659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4272976462276552     
 Born           1   3.1413361716966542E-002
 Born           2   8.1795810822253833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7863371236563399     
 Born           1   3.3205377704226609E-002
 Born           2   9.0535337201813699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   632.90783328404484     
 Born           1   2.4108898849435161E-002
 Born           2   4.6986955545131946E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.079914594968828     
 Born           1   3.3205377704227906E-002
 Born           2   9.0535337193870752E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7808290259753572     
 Born           1   3.1413361716979268E-002
 Born           2   8.1795810813128022E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4272976462280371     
 Born           1   3.1413361716962539E-002
 Born           2   8.1795810819506397E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5671660201351285     
 Born           1   3.1413361716971455E-002
 Born           2   8.1795810825732943E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7863371236563825     
 Born           1   3.3205377704226373E-002
 Born           2   9.0535337199073554E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9042429569900223     
 Born           1   3.1413361716967632E-002
 Born           2   8.1795810815841468E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5671660201331283     
 Born           1   3.1413361716964572E-002
 Born           2   8.1795810815520084E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9039875968664806     
 Born           1   3.3205377704229724E-002
 Born           2   9.0535337198534584E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7808290259753026     
 Born           1   3.1413361716965515E-002
 Born           2   8.1795810823006080E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5671660201350814     
 Born           1   3.1413361716960068E-002
 Born           2   8.1795810821850659E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4272976462276552     
 Born           1   3.1413361716966542E-002
 Born           2   8.1795810822253833E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7863371236563399     
 Born           1   3.3205377704226609E-002
 Born           2   9.0535337201813699E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   39.038457894022237     
 Born           1   2.3375101409843752E-002
 Born           2   4.5883297044800928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.743508621773746     
 Born           1   3.2325236671872801E-002
 Born           2   8.8806806517496508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6941199089218206     
 Born           1   3.0568415490948943E-002
 Born           2   8.0207476376141713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3523926252644420     
 Born           1   3.0568415490941445E-002
 Born           2   8.0207476368476132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3936238674216250     
 Born           1   3.0568415490946865E-002
 Born           2   8.0207476374265026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6995040947845919     
 Born           1   3.2325236671870788E-002
 Born           2   8.8806806517198827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7517316244900059     
 Born           1   3.0568415490942420E-002
 Born           2   8.0207476366812248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3936238674196808     
 Born           1   3.0568415490944582E-002
 Born           2   8.0207476364981640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7514848401265715     
 Born           1   3.2325236671875451E-002
 Born           2   8.8806806511270518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6941199089217647     
 Born           1   3.0568415490949304E-002
 Born           2   8.0207476367329222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3936238674215842     
 Born           1   3.0568415490943059E-002
 Born           2   8.0207476365773487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3523926252640726     
 Born           1   3.0568415490947451E-002
 Born           2   8.0207476367130434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6995040947845506     
 Born           1   3.2325236671871732E-002
 Born           2   8.8806806513043148E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   606.23362157516044     
 Born           1   2.3375101409843752E-002
 Born           2   4.5883297044800928E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.743508621773746     
 Born           1   3.2325236671872801E-002
 Born           2   8.8806806517496508E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6941199089218206     
 Born           1   3.0568415490948943E-002
 Born           2   8.0207476376141713E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3523926252644420     
 Born           1   3.0568415490941445E-002
 Born           2   8.0207476368476132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3936238674216250     
 Born           1   3.0568415490946865E-002
 Born           2   8.0207476374265026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6995040947845919     
 Born           1   3.2325236671870788E-002
 Born           2   8.8806806517198827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7517316244900059     
 Born           1   3.0568415490942420E-002
 Born           2   8.0207476366812248E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3936238674196808     
 Born           1   3.0568415490944582E-002
 Born           2   8.0207476364981640E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7514848401265715     
 Born           1   3.2325236671875451E-002
 Born           2   8.8806806511270518E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6941199089217647     
 Born           1   3.0568415490949304E-002
 Born           2   8.0207476367329222E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3936238674215842     
 Born           1   3.0568415490943059E-002
 Born           2   8.0207476365773487E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3523926252640726     
 Born           1   3.0568415490947451E-002
 Born           2   8.0207476367130434E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6995040947845506     
 Born           1   3.2325236671871732E-002
 Born           2   8.8806806513043148E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   30.000115198926654     
 Born           1   2.2829668379152471E-002
 Born           2   4.5041424178184674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.476824578721949     
 Born           1   3.1660574953788476E-002
 Born           2   8.7451800631328149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296854590908278     
 Born           1   2.9931274561615710E-002
 Born           2   7.8965059591310212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2966731016743691     
 Born           1   2.9931274561599233E-002
 Born           2   7.8965059596750414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2646594371190885     
 Born           1   2.9931274561612313E-002
 Born           2   7.8965059593421669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349741191040179     
 Born           1   3.1660574953794297E-002
 Born           2   8.7451800632383701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6383681087674038     
 Born           1   2.9931274561602918E-002
 Born           2   7.8965059593527433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2646594371171691     
 Born           1   2.9931274561597540E-002
 Born           2   7.8965059602534456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6381276541155874     
 Born           1   3.1660574953800757E-002
 Born           2   8.7451800626117310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296854590907794     
 Born           1   2.9931274561607168E-002
 Born           2   7.8965059598432377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2646594371190414     
 Born           1   2.9931274561599858E-002
 Born           2   7.8965059596856625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2966731016739961     
 Born           1   2.9931274561608642E-002
 Born           2   7.8965059593759100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6349741191039708     
 Born           1   3.1660574953794395E-002
 Born           2   8.7451800630711861E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   587.44031366656225     
 Born           1   2.2829668379152471E-002
 Born           2   4.5041424178184674E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.476824578721949     
 Born           1   3.1660574953788476E-002
 Born           2   8.7451800631328149E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6296854590908278     
 Born           1   2.9931274561615710E-002
 Born           2   7.8965059591310212E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2966731016743691     
 Born           1   2.9931274561599233E-002
 Born           2   7.8965059596750414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2646594371190885     
 Born           1   2.9931274561612313E-002
 Born           2   7.8965059593421669E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6349741191040179     
 Born           1   3.1660574953794297E-002
 Born           2   8.7451800632383701E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6383681087674038     
 Born           1   2.9931274561602918E-002
 Born           2   7.8965059593527433E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2646594371171691     
 Born           1   2.9931274561597540E-002
 Born           2   7.8965059602534456E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6381276541155874     
 Born           1   3.1660574953800757E-002
 Born           2   8.7451800626117310E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6296854590907794     
 Born           1   2.9931274561607168E-002
 Born           2   7.8965059598432377E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2646594371190414     
 Born           1   2.9931274561599858E-002
 Born           2   7.8965059596856625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2966731016739961     
 Born           1   2.9931274561608642E-002
 Born           2   7.8965059593759100E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6349741191039708     
 Born           1   3.1660574953794395E-002
 Born           2   8.7451800630711861E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   21.097377866123704     
 Born           1   2.2514481392931683E-002
 Born           2   4.4547883674312502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.317759371074118     
 Born           1   3.1272954551538203E-002
 Born           2   8.6645494705543763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5924484941759673     
 Born           1   2.9560009667427403E-002
 Born           2   7.8226588608448568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644537134151390     
 Born           1   2.9560009667422022E-002
 Born           2   7.8226588606095931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1901291566648213     
 Born           1   2.9560009667421398E-002
 Born           2   7.8226588611641883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5976808062599765     
 Born           1   3.1272954551536072E-002
 Born           2   8.6645494706454263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5728446434083452     
 Born           1   2.9560009667415857E-002
 Born           2   7.8226588609022098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1901291566629197     
 Born           1   2.9560009667420114E-002
 Born           2   7.8226588606682322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5726078324449722     
 Born           1   3.1272954551529397E-002
 Born           2   8.6645494704740180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5924484941759118     
 Born           1   2.9560009667422841E-002
 Born           2   7.8226588611033564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1901291566647627     
 Born           1   2.9560009667414958E-002
 Born           2   7.8226588610097030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644537134147638     
 Born           1   2.9560009667421370E-002
 Born           2   7.8226588611463287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5976808062599326     
 Born           1   3.1272954551532048E-002
 Born           2   8.6645494707997435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   576.92787385543147     
 Born           1   2.2514481392931683E-002
 Born           2   4.4547883674312502E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.317759371074118     
 Born           1   3.1272954551538203E-002
 Born           2   8.6645494705543763E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5924484941759673     
 Born           1   2.9560009667427403E-002
 Born           2   7.8226588608448568E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2644537134151390     
 Born           1   2.9560009667422022E-002
 Born           2   7.8226588606095931E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1901291566648213     
 Born           1   2.9560009667421398E-002
 Born           2   7.8226588611641883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5976808062599765     
 Born           1   3.1272954551536072E-002
 Born           2   8.6645494706454263E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5728446434083452     
 Born           1   2.9560009667415857E-002
 Born           2   7.8226588609022098E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1901291566629197     
 Born           1   2.9560009667420114E-002
 Born           2   7.8226588606682322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5726078324449722     
 Born           1   3.1272954551529397E-002
 Born           2   8.6645494704740180E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5924484941759118     
 Born           1   2.9560009667422841E-002
 Born           2   7.8226588611033564E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1901291566647627     
 Born           1   2.9560009667414958E-002
 Born           2   7.8226588610097030E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2644537134147638     
 Born           1   2.9560009667421370E-002
 Born           2   7.8226588611463287E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5976808062599326     
 Born           1   3.1272954551532048E-002
 Born           2   8.6645494707997435E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.608414179165273     
 Born           1   2.1274809658280925E-002
 Born           2   4.2564974401951447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6669259909836711     
 Born           1   2.9726766611258674E-002
 Born           2   8.3334375956032011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4459303002581043     
 Born           1   2.8080869854506803E-002
 Born           2   7.5198868598541882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1375654153248798     
 Born           1   2.8080869854494657E-002
 Born           2   7.5198868600634229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8968641639392674     
 Born           1   2.8080869854507102E-002
 Born           2   7.5198868597020570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4509340177127412     
 Born           1   2.9726766611261328E-002
 Born           2   8.3334375957504927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3149651804236200     
 Born           1   2.8080869854503712E-002
 Born           2   7.5198868588648984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8968641639374493     
 Born           1   2.8080869854506103E-002
 Born           2   7.5198868586633561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3147426204333286     
 Born           1   2.9726766611266962E-002
 Born           2   8.3334375959788053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4459303002580568     
 Born           1   2.8080869854499084E-002
 Born           2   7.5198868602782183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8968641639392221     
 Born           1   2.8080869854494182E-002
 Born           2   7.5198868595559933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1375654153245263     
 Born           1   2.8080869854510911E-002
 Born           2   7.5198868594424597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4509340177126968     
 Born           1   2.9726766611260887E-002
 Born           2   8.3334375954143412E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   537.71695746915839     
 Born           1   2.1274809658280925E-002
 Born           2   4.2564974401951447E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6669259909836711     
 Born           1   2.9726766611258674E-002
 Born           2   8.3334375956032011E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4459303002581043     
 Born           1   2.8080869854506803E-002
 Born           2   7.5198868598541882E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1375654153248798     
 Born           1   2.8080869854494657E-002
 Born           2   7.5198868600634229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8968641639392674     
 Born           1   2.8080869854507102E-002
 Born           2   7.5198868597020570E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4509340177127412     
 Born           1   2.9726766611261328E-002
 Born           2   8.3334375957504927E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3149651804236200     
 Born           1   2.8080869854503712E-002
 Born           2   7.5198868588648984E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8968641639374493     
 Born           1   2.8080869854506103E-002
 Born           2   7.5198868586633561E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3147426204333286     
 Born           1   2.9726766611266962E-002
 Born           2   8.3334375959788053E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4459303002580568     
 Born           1   2.8080869854499084E-002
 Born           2   7.5198868602782183E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8968641639392221     
 Born           1   2.8080869854494182E-002
 Born           2   7.5198868595559933E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1375654153245263     
 Born           1   2.8080869854510911E-002
 Born           2   7.5198868594424597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4509340177126968     
 Born           1   2.9726766611260887E-002
 Born           2   8.3334375954143412E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.21587515288647     
 Born           1   1.7065469823540125E-002
 Born           2   3.5480001315436718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3494468590543347     
 Born           1   2.4285901045553351E-002
 Born           2   7.0890266775630985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9476037718186956     
 Born           1   2.2891209293483400E-002
 Born           2   6.3858868514219972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7050078867238456     
 Born           1   2.2891209293474279E-002
 Born           2   6.3858868509481954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8993726580879149     
 Born           1   2.2891209293478862E-002
 Born           2   6.3858868514168838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9517690752600372     
 Born           1   2.4285901045553011E-002
 Born           2   7.0890266776758149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4373530389323883     
 Born           1   2.2891209293476242E-002
 Born           2   6.3858868506407076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8993726580864294     
 Born           1   2.2891209293474640E-002
 Born           2   6.3858868509877282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4371781822067646     
 Born           1   2.4285901045552338E-002
 Born           2   7.0890266777508024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9476037718186496     
 Born           1   2.2891209293480080E-002
 Born           2   6.3858868511379091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8993726580878745     
 Born           1   2.2891209293477380E-002
 Born           2   6.3858868507738164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7050078867235352     
 Born           1   2.2891209293483927E-002
 Born           2   6.3858868506348786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9517690752599912     
 Born           1   2.4285901045553872E-002
 Born           2   7.0890266776812413E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.80527358889356     
 Born           1   1.7065469823540125E-002
 Born           2   3.5480001315436718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3494468590543347     
 Born           1   2.4285901045553351E-002
 Born           2   7.0890266775630985E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9476037718186956     
 Born           1   2.2891209293483400E-002
 Born           2   6.3858868514219972E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7050078867238456     
 Born           1   2.2891209293474279E-002
 Born           2   6.3858868509481954E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8993726580879149     
 Born           1   2.2891209293478862E-002
 Born           2   6.3858868514168838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9517690752600372     
 Born           1   2.4285901045553011E-002
 Born           2   7.0890266776758149E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.4373530389323883     
 Born           1   2.2891209293476242E-002
 Born           2   6.3858868506407076E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8993726580864294     
 Born           1   2.2891209293474640E-002
 Born           2   6.3858868509877282E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.4371781822067646     
 Born           1   2.4285901045552338E-002
 Born           2   7.0890266777508024E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9476037718186496     
 Born           1   2.2891209293480080E-002
 Born           2   6.3858868511379091E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8993726580878745     
 Born           1   2.2891209293477380E-002
 Born           2   6.3858868507738164E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7050078867235352     
 Born           1   2.2891209293483927E-002
 Born           2   6.3858868506348786E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9517690752599912     
 Born           1   2.4285901045553872E-002
 Born           2   7.0890266776812413E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.197063542301890     
 Born           1   1.3248873124260022E-002
 Born           2   2.8722362646454987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3344336138911315     
 Born           1   1.9174339126785817E-002
 Born           2   5.8482103235560183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4962307879275840     
 Born           1   1.8029969152663399E-002
 Born           2   5.2584143044802047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3121603165387852     
 Born           1   1.8029969152658060E-002
 Born           2   5.2584143045687610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9958020857238679     
 Born           1   1.8029969152660495E-002
 Born           2   5.2584143043792668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4995715276103625     
 Born           1   1.9174339126781716E-002
 Born           2   5.8482103237006468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6418838190335503     
 Born           1   1.8029969152657317E-002
 Born           2   5.2584143041987092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9958020857227039     
 Born           1   1.8029969152653768E-002
 Born           2   5.2584143047970018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6417513368461676     
 Born           1   1.9174339126782756E-002
 Born           2   5.8482103239524392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4962307879275452     
 Born           1   1.8029969152662504E-002
 Born           2   5.2584143042705220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9958020857238403     
 Born           1   1.8029969152655607E-002
 Born           2   5.2584143043787871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3121603165385332     
 Born           1   1.8029969152661179E-002
 Born           2   5.2584143045086582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4995715276103394     
 Born           1   1.9174339126786583E-002
 Born           2   5.8482103234020650E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.34612779253951     
 Born           1   1.3248873124260022E-002
 Born           2   2.8722362646454987E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3344336138911315     
 Born           1   1.9174339126785817E-002
 Born           2   5.8482103235560183E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4962307879275840     
 Born           1   1.8029969152663399E-002
 Born           2   5.2584143044802047E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3121603165387852     
 Born           1   1.8029969152658060E-002
 Born           2   5.2584143045687610E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9958020857238679     
 Born           1   1.8029969152660495E-002
 Born           2   5.2584143043792668E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4995715276103625     
 Born           1   1.9174339126781716E-002
 Born           2   5.8482103237006468E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6418838190335503     
 Born           1   1.8029969152657317E-002
 Born           2   5.2584143041987092E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9958020857227039     
 Born           1   1.8029969152653768E-002
 Born           2   5.2584143047970018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6417513368461676     
 Born           1   1.9174339126782756E-002
 Born           2   5.8482103239524392E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4962307879275452     
 Born           1   1.8029969152662504E-002
 Born           2   5.2584143042705220E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9958020857238403     
 Born           1   1.8029969152655607E-002
 Born           2   5.2584143043787871E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3121603165385332     
 Born           1   1.8029969152661179E-002
 Born           2   5.2584143045086582E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4995715276103394     
 Born           1   1.9174339126786583E-002
 Born           2   5.8482103234020650E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.080653631835972     
 Born           1   1.2774360104311582E-002
 Born           2   2.8277936061536070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4906061805869930     
 Born           1   1.8672807231349557E-002
 Born           2   5.8018271009093041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4327893299206247     
 Born           1   1.7535946110289542E-002
 Born           2   5.2133696478361133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2581283960985095     
 Born           1   1.7535946110281780E-002
 Born           2   5.2133696480259720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8688842966045400     
 Born           1   1.7535946110291259E-002
 Born           2   5.2133696479494700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4360951964284092     
 Born           1   1.8672807231347524E-002
 Born           2   5.8018271008288299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5305684008356470     
 Born           1   1.7535946110283401E-002
 Born           2   5.2133696476925053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8688842966034098     
 Born           1   1.7535946110285465E-002
 Born           2   5.2133696474287670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5304430540918186     
 Born           1   1.8672807231344915E-002
 Born           2   5.8018271015421082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4327893299205927     
 Born           1   1.7535946110288463E-002
 Born           2   5.2133696477450037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8688842966045094     
 Born           1   1.7535946110283952E-002
 Born           2   5.2133696476921875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2581283960982539     
 Born           1   1.7535946110289267E-002
 Born           2   5.2133696480854025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4360951964283806     
 Born           1   1.8672807231345838E-002
 Born           2   5.8018271007829065E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   321.96874754670370     
 Born           1   1.2774360104311582E-002
 Born           2   2.8277936061536070E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4906061805869930     
 Born           1   1.8672807231349557E-002
 Born           2   5.8018271009093041E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4327893299206247     
 Born           1   1.7535946110289542E-002
 Born           2   5.2133696478361133E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2581283960985095     
 Born           1   1.7535946110281780E-002
 Born           2   5.2133696480259720E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8688842966045400     
 Born           1   1.7535946110291259E-002
 Born           2   5.2133696479494700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4360951964284092     
 Born           1   1.8672807231347524E-002
 Born           2   5.8018271008288299E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5305684008356470     
 Born           1   1.7535946110283401E-002
 Born           2   5.2133696476925053E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8688842966034098     
 Born           1   1.7535946110285465E-002
 Born           2   5.2133696474287670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5304430540918186     
 Born           1   1.8672807231344915E-002
 Born           2   5.8018271015421082E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4327893299205927     
 Born           1   1.7535946110288463E-002
 Born           2   5.2133696477450037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8688842966045094     
 Born           1   1.7535946110283952E-002
 Born           2   5.2133696476921875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2581283960982539     
 Born           1   1.7535946110289267E-002
 Born           2   5.2133696480854025E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4360951964283806     
 Born           1   1.8672807231345838E-002
 Born           2   5.8018271007829065E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.105374203979942     
 Born           1   1.3416770633082322E-002
 Born           2   3.0316041337633809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7259775508551964     
 Born           1   1.9857723990165336E-002
 Born           2   6.2622423842612128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4929701895564618     
 Born           1   1.8623872655010736E-002
 Born           2   5.6250306484769270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3133064770399003     
 Born           1   1.8623872655004120E-002
 Born           2   5.6250306479387277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9895465468372255     
 Born           1   1.8623872655008377E-002
 Born           2   5.6250306484251855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4965765578872092     
 Born           1   1.9857723990166342E-002
 Born           2   6.2622423842220338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6378110604181684     
 Born           1   1.8623872655003815E-002
 Born           2   5.6250306480674930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9895465468359990     
 Born           1   1.8623872655003246E-002
 Born           2   5.6250306482016149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6376828131023426     
 Born           1   1.9857723990167463E-002
 Born           2   6.2622423842255182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4929701895564211     
 Born           1   1.8623872655012766E-002
 Born           2   5.6250306482035495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9895465468371882     
 Born           1   1.8623872655004398E-002
 Born           2   5.6250306483129598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3133064770396219     
 Born           1   1.8623872655015840E-002
 Born           2   5.6250306479657074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4965765578871688     
 Born           1   1.9857723990169471E-002
 Born           2   6.2622423840305895E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.78533254456420     
 Born           1   1.3416770633082322E-002
 Born           2   3.0316041337633809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7259775508551964     
 Born           1   1.9857723990165336E-002
 Born           2   6.2622423842612128E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4929701895564618     
 Born           1   1.8623872655010736E-002
 Born           2   5.6250306484769270E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3133064770399003     
 Born           1   1.8623872655004120E-002
 Born           2   5.6250306479387277E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9895465468372255     
 Born           1   1.8623872655008377E-002
 Born           2   5.6250306484251855E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4965765578872092     
 Born           1   1.9857723990166342E-002
 Born           2   6.2622423842220338E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6378110604181684     
 Born           1   1.8623872655003815E-002
 Born           2   5.6250306480674930E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9895465468359990     
 Born           1   1.8623872655003246E-002
 Born           2   5.6250306482016149E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6376828131023426     
 Born           1   1.9857723990167463E-002
 Born           2   6.2622423842255182E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4929701895564211     
 Born           1   1.8623872655012766E-002
 Born           2   5.6250306482035495E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9895465468371882     
 Born           1   1.8623872655004398E-002
 Born           2   5.6250306483129598E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3133064770396219     
 Born           1   1.8623872655015840E-002
 Born           2   5.6250306479657074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4965765578871688     
 Born           1   1.9857723990169471E-002
 Born           2   6.2622423840305895E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.488695280913639     
 Born           1   1.4118513815173761E-002
 Born           2   3.2494179558408490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1776629679241370     
 Born           1   2.1149804150467428E-002
 Born           2   6.7566730520946655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5601731877479830     
 Born           1   1.9811904728578782E-002
 Born           2   6.0672712947480184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3747825378480847     
 Born           1   1.9811904728568811E-002
 Born           2   6.0672712947849884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1242787576640074     
 Born           1   1.9811904728573491E-002
 Born           2   6.0672712947079816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5641057315941851     
 Born           1   2.1149804150464593E-002
 Born           2   6.7566730522530471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7575105105575726     
 Born           1   1.9811904728567541E-002
 Born           2   6.0672712946330598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1242787576626809     
 Born           1   1.9811904728566140E-002
 Born           2   6.0672712947657187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7573788857284933     
 Born           1   2.1149804150470332E-002
 Born           2   6.7566730523314580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5601731877479506     
 Born           1   1.9811904728575833E-002
 Born           2   6.0672712944086049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1242787576639843     
 Born           1   1.9811904728569897E-002
 Born           2   6.0672712943535132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3747825378477880     
 Born           1   1.9811904728576336E-002
 Born           2   6.0672712943277241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5641057315941564     
 Born           1   2.1149804150469922E-002
 Born           2   6.7566730524304795E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.64422355963802     
 Born           1   1.4118513815173761E-002
 Born           2   3.2494179558408490E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1776629679241370     
 Born           1   2.1149804150467428E-002
 Born           2   6.7566730520946655E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5601731877479830     
 Born           1   1.9811904728578782E-002
 Born           2   6.0672712947480184E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3747825378480847     
 Born           1   1.9811904728568811E-002
 Born           2   6.0672712947849884E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1242787576640074     
 Born           1   1.9811904728573491E-002
 Born           2   6.0672712947079816E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5641057315941851     
 Born           1   2.1149804150464593E-002
 Born           2   6.7566730522530471E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7575105105575726     
 Born           1   1.9811904728567541E-002
 Born           2   6.0672712946330598E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1242787576626809     
 Born           1   1.9811904728566140E-002
 Born           2   6.0672712947657187E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7573788857284933     
 Born           1   2.1149804150470332E-002
 Born           2   6.7566730523314580E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5601731877479506     
 Born           1   1.9811904728575833E-002
 Born           2   6.0672712944086049E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1242787576639843     
 Born           1   1.9811904728569897E-002
 Born           2   6.0672712943535132E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3747825378477880     
 Born           1   1.9811904728576336E-002
 Born           2   6.0672712943277241E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5641057315941564     
 Born           1   2.1149804150469922E-002
 Born           2   6.7566730524304795E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.614065965529889     
 Born           1   1.4844981758778115E-002
 Born           2   3.4705889638049752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8001503314169032     
 Born           1   2.2488340643262408E-002
 Born           2   7.2621610768171331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6313252650145484     
 Born           1   2.1044231357231848E-002
 Born           2   6.5195464293265254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4397315373836164     
 Born           1   2.1044231357228611E-002
 Born           2   6.5195464293670257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2669189119192072     
 Born           1   2.1044231357226197E-002
 Born           2   6.5195464299446168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6355937623392272     
 Born           1   2.2488340643262574E-002
 Born           2   7.2621610769832355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8841876924216070     
 Born           1   2.1044231357221985E-002
 Born           2   6.5195464292206137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2669189119177910     
 Born           1   2.1044231357227418E-002
 Born           2   6.5195464291536724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8840523528358086     
 Born           1   2.2488340643260597E-002
 Born           2   7.2621610775408488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6313252650145038     
 Born           1   2.1044231357229642E-002
 Born           2   6.5195464298342356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2669189119191540     
 Born           1   2.1044231357221780E-002
 Born           2   6.5195464297159613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4397315373832822     
 Born           1   2.1044231357231616E-002
 Born           2   6.5195464298579755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6355937623391916     
 Born           1   2.2488340643257554E-002
 Born           2   7.2621610776892111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.71672743275184     
 Born           1   1.4844981758778115E-002
 Born           2   3.4705889638049752E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8001503314169032     
 Born           1   2.2488340643262408E-002
 Born           2   7.2621610768171331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6313252650145484     
 Born           1   2.1044231357231848E-002
 Born           2   6.5195464293265254E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4397315373836164     
 Born           1   2.1044231357228611E-002
 Born           2   6.5195464293670257E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2669189119192072     
 Born           1   2.1044231357226197E-002
 Born           2   6.5195464299446168E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6355937623392272     
 Born           1   2.2488340643262574E-002
 Born           2   7.2621610769832355E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8841876924216070     
 Born           1   2.1044231357221985E-002
 Born           2   6.5195464292206137E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2669189119177910     
 Born           1   2.1044231357227418E-002
 Born           2   6.5195464291536724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8840523528358086     
 Born           1   2.2488340643260597E-002
 Born           2   7.2621610775408488E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6313252650145038     
 Born           1   2.1044231357229642E-002
 Born           2   6.5195464298342356E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2669189119191540     
 Born           1   2.1044231357221780E-002
 Born           2   6.5195464297159613E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4397315373832822     
 Born           1   2.1044231357231616E-002
 Born           2   6.5195464298579755E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6355937623391916     
 Born           1   2.2488340643257554E-002
 Born           2   7.2621610776892111E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.133723426031565     
 Born           1   1.5532729085589884E-002
 Born           2   3.6765718138347235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.464082147605865     
 Born           1   2.3759400396301082E-002
 Born           2   7.7369364369835245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7002002959498885     
 Born           1   2.2215715278512911E-002
 Born           2   6.9444527386751574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024794132720871     
 Born           1   2.2215715278510552E-002
 Born           2   6.9444527386083258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4049859310632291     
 Born           1   2.2215715278512856E-002
 Born           2   6.9444527386307214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7047857026797328     
 Born           1   2.3759400396306952E-002
 Born           2   7.7369364367956079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0067615692482543     
 Born           1   2.2215715278510999E-002
 Born           2   6.9444527385086090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4049859310617103     
 Born           1   2.2215715278505577E-002
 Born           2   6.9444527383950538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0066225111991303     
 Born           1   2.3759400396302369E-002
 Born           2   7.7369364366478420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7002002959498370     
 Born           1   2.2215715278511614E-002
 Born           2   6.9444527387198902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4049859310631949     
 Born           1   2.2215715278507929E-002
 Born           2   6.9444527387850548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5024794132717132     
 Born           1   2.2215715278515558E-002
 Born           2   6.9444527380665988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7047857026796780     
 Born           1   2.3759400396307209E-002
 Born           2   7.7369364363475193E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.44475215592820     
 Born           1   1.5532729085589884E-002
 Born           2   3.6765718138347235E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.464082147605865     
 Born           1   2.3759400396301082E-002
 Born           2   7.7369364369835245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7002002959498885     
 Born           1   2.2215715278512911E-002
 Born           2   6.9444527386751574E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5024794132720871     
 Born           1   2.2215715278510552E-002
 Born           2   6.9444527386083258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4049859310632291     
 Born           1   2.2215715278512856E-002
 Born           2   6.9444527386307214E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7047857026797328     
 Born           1   2.3759400396306952E-002
 Born           2   7.7369364367956079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0067615692482543     
 Born           1   2.2215715278510999E-002
 Born           2   6.9444527385086090E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4049859310617103     
 Born           1   2.2215715278505577E-002
 Born           2   6.9444527383950538E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0066225111991303     
 Born           1   2.3759400396302369E-002
 Born           2   7.7369364366478420E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7002002959498370     
 Born           1   2.2215715278511614E-002
 Born           2   6.9444527387198902E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4049859310631949     
 Born           1   2.2215715278507929E-002
 Born           2   6.9444527387850548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5024794132717132     
 Born           1   2.2215715278515558E-002
 Born           2   6.9444527380665988E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7047857026796780     
 Born           1   2.3759400396307209E-002
 Born           2   7.7369364363475193E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.321351923063943     
 Born           1   1.6089424083525164E-002
 Born           2   3.8410958908831381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.934118548652974     
 Born           1   2.4793318527863720E-002
 Born           2   8.1197580334681476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7571585412776238     
 Born           1   2.3169492984586076E-002
 Born           2   7.2871333496938602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5542802115676080     
 Born           1   2.3169492984582797E-002
 Born           2   7.2871333494267833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5191583819136669     
 Born           1   2.3169492984589344E-002
 Born           2   7.2871333494511277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7619998675070450     
 Born           1   2.4793318527870496E-002
 Born           2   8.1197580326584478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1080912689958029     
 Born           1   2.3169492984575102E-002
 Born           2   7.2871333489881530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5191583819120833     
 Born           1   2.3169492984576909E-002
 Born           2   7.2871333488845643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1079490452134424     
 Born           1   2.4793318527873563E-002
 Born           2   8.1197580321516145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7571585412775583     
 Born           1   2.3169492984584501E-002
 Born           2   7.2871333492718969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5191583819136185     
 Born           1   2.3169492984576691E-002
 Born           2   7.2871333489441819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5542802115672261     
 Born           1   2.3169492984586263E-002
 Born           2   7.2871333491659175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7619998675070132     
 Born           1   2.4793318527869684E-002
 Born           2   8.1197580327881062E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.52162187074219     
 Born           1   1.6089424083525164E-002
 Born           2   3.8410958908831381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.934118548652974     
 Born           1   2.4793318527863720E-002
 Born           2   8.1197580334681476E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7571585412776238     
 Born           1   2.3169492984586076E-002
 Born           2   7.2871333496938602E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5542802115676080     
 Born           1   2.3169492984582797E-002
 Born           2   7.2871333494267833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5191583819136669     
 Born           1   2.3169492984589344E-002
 Born           2   7.2871333494511277E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7619998675070450     
 Born           1   2.4793318527870496E-002
 Born           2   8.1197580326584478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1080912689958029     
 Born           1   2.3169492984575102E-002
 Born           2   7.2871333489881530E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5191583819120833     
 Born           1   2.3169492984576909E-002
 Born           2   7.2871333488845643E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1079490452134424     
 Born           1   2.4793318527873563E-002
 Born           2   8.1197580321516145E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7571585412775583     
 Born           1   2.3169492984584501E-002
 Born           2   7.2871333492718969E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5191583819136185     
 Born           1   2.3169492984576691E-002
 Born           2   7.2871333489441819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5542802115672261     
 Born           1   2.3169492984586263E-002
 Born           2   7.2871333491659175E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7619998675070132     
 Born           1   2.4793318527869684E-002
 Born           2   8.1197580327881062E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.089940920615234     
 Born           1   1.6412267229097985E-002
 Born           2   3.9353915310078234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.905457492035207     
 Born           1   2.5397184614932958E-002
 Born           2   8.3416314716510558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7909749021966881     
 Born           1   2.3727007389044878E-002
 Born           2   7.4857738538824557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5849781673690513     
 Born           1   2.3727007389033269E-002
 Born           2   7.4857738542692190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5869391833876452     
 Born           1   2.3727007389037408E-002
 Born           2   7.4857738540020133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959642843395365     
 Born           1   2.5397184614932695E-002
 Born           2   8.3416314706013869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1682283703774252     
 Born           1   2.3727007389025924E-002
 Born           2   7.4857738543768478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5869391833860260     
 Born           1   2.3727007389026309E-002
 Born           2   7.4857738547899153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1680842109624852     
 Born           1   2.5397184614934516E-002
 Born           2   8.3416314710854452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7909749021966452     
 Born           1   2.3727007389034292E-002
 Born           2   7.4857738545703928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5869391833876145     
 Born           1   2.3727007389031395E-002
 Born           2   7.4857738545059437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5849781673686607     
 Born           1   2.3727007389037227E-002
 Born           2   7.4857738545862696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7959642843395041     
 Born           1   2.5397184614935311E-002
 Born           2   8.3416314713625917E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.07180651042017     
 Born           1   1.6412267229097985E-002
 Born           2   3.9353915310078234E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.905457492035207     
 Born           1   2.5397184614932958E-002
 Born           2   8.3416314716510558E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7909749021966881     
 Born           1   2.3727007389044878E-002
 Born           2   7.4857738538824557E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5849781673690513     
 Born           1   2.3727007389033269E-002
 Born           2   7.4857738542692190E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5869391833876452     
 Born           1   2.3727007389037408E-002
 Born           2   7.4857738540020133E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7959642843395365     
 Born           1   2.5397184614932695E-002
 Born           2   8.3416314706013869E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1682283703774252     
 Born           1   2.3727007389025924E-002
 Born           2   7.4857738543768478E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5869391833860260     
 Born           1   2.3727007389026309E-002
 Born           2   7.4857738547899153E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1680842109624852     
 Born           1   2.5397184614934516E-002
 Born           2   8.3416314710854452E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7909749021966452     
 Born           1   2.3727007389034292E-002
 Born           2   7.4857738545703928E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5869391833876145     
 Born           1   2.3727007389031395E-002
 Born           2   7.4857738545059437E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5849781673686607     
 Born           1   2.3727007389037227E-002
 Born           2   7.4857738545862696E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7959642843395041     
 Born           1   2.5397184614935311E-002
 Born           2   8.3416314713625917E-005
 end RHOVAL
10.11.2023 12:13:30:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.71490472
          p =  0.74630797
          d =  9.55118929
          ns   9.55118929
          -------------------
          TOT 11.00828715
   ==========================
      2   s =  0.71084370
          p =  0.70311743
          d =  9.54196382
          ns   9.54196382
          -------------------
          TOT 10.95172465
   ==========================
      3   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
      4   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
      5   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
      6   s =  0.71084370
          p =  0.70311743
          d =  9.54196382
          ns   9.54196382
          -------------------
          TOT 10.95172465
   ==========================
      7   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
      8   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
      9   s =  0.71084370
          p =  0.70311743
          d =  9.54196382
          ns   9.54196382
          -------------------
          TOT 10.95172465
   ==========================
     10   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
     11   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
     12   s =  0.71086725
          p =  0.70311902
          d =  9.54196580
          ns   9.54196580
          -------------------
          TOT 10.95175025
   ==========================
     13   s =  0.71084370
          p =  0.70311743
          d =  9.54196382
          ns   9.54196382
          -------------------
          TOT 10.95172465

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

10.11.2023 12:13:30:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:30:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008287
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =     0.008287

  Atom    2 charge in wigner seitz cell =   28.951725
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048275

  Atom    3 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom    4 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom    5 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom    6 charge in wigner seitz cell =   28.951725
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048275

  Atom    7 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom    8 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom    9 charge in wigner seitz cell =   28.951725
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048275

  Atom   10 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom   11 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom   12 charge in wigner seitz cell =   28.951750
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048250

  Atom   13 charge in wigner seitz cell =   28.951725
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.048275

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:13:30:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:30:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:13:30:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:30:  >>>>>>>>>>>>>>>>>>>>> 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 12:13:31:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  9.5297D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.4982D-02
      rms-error for atom  2 :v+ + v- =  8.9669D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.5096D-02
      rms-error for atom  3 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.5101D-02
      rms-error for atom  4 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.5101D-02
      rms-error for atom  5 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.5101D-02
      rms-error for atom  6 :v+ + v- =  8.9669D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.5096D-02
      rms-error for atom  7 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.5101D-02
      rms-error for atom  8 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.5101D-02
      rms-error for atom  9 :v+ + v- =  8.9669D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.5096D-02
      rms-error for atom 10 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.5101D-02
      rms-error for atom 11 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.5101D-02
      rms-error for atom 12 :v+ + v- =  8.9685D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.5101D-02
      rms-error for atom 13 :v+ + v- =  8.9669D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.5096D-02
      ITERATION  20 average rms-error : v+ + v- =  3.6229D-02
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.0810337745517103E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.6948632368239031E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0769064619027552E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.0516484242571638E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1291735092157297E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.8852649780754823E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.2354628162981240E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.3951100369137178E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.0904451132460976E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.6015655702095686E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.0996864646034323E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.0474978121498287E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.7220076699756977E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.5872194309947984E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   9.9053691999358353E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5916236690652137E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2825386364683052E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.8341813420208215E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.8047709636353422E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   9.0043055447032687E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2058147063701202E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.3620164539323194E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   8.9083676335119994E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6298155795788629E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.3390448808728303E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3627030848828817E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6487676535947809E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.6011519767250298E-016
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.2347891205380259E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6428652705035211E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.0659345750205629E-016
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6428652705025399E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.6414840711227292E-018
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.3323977314717828E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.4557168389026396E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5012905960094477E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.5104707449745902E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.3184635527557980E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.3785512700644140E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6194264888757553E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.2016168512955127E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.6374066714462292E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.6604686875612760E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1949475501751382E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6120828946642112E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4809198990577563E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.8688226723735672E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.0551353141523423E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.9068904350446811E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.2475667095130590E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1686253189353410E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7997337581353359E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.1330590706809221E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.8099203399661707E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.8241109408777966E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.4836804462194979E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.2900233144440675E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5176719083753078E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4008764726682299E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.1698410470220375E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.1206604711450338E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6120828942731714E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1949475501737151E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   9.2007176227400817E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4809198990599724E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7997337581348502E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.0236087566990795E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.2475667095122751E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.4400305501321794E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1686253189401749E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.3017486752555584E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.0819262931423080E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4008764726641132E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.9025474056675352E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.2900233152596152E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.5261892996284591E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5176719083759684E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.1538990033692157E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.7593681191004286E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   7.8910891565642951E-018
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.8741632212125104E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1949475501735010E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6120828946640068E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4809198990579157E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.2240923889387682E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   6.8405270078022094E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.9394901962063873E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.2475667095124936E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1686253189352955E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7997337581348225E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.1748234502889135E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.9321570643595414E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.9347626534577473E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   8.2276256779096721E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.2900233144441529E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5176719083753463E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4008764726682009E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.7379831364700783E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6298155795785430E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.2318427322761299E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3627030848822702E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.9210364167463417E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.8876668621286686E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.5407402915020655E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6428652705034316E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.5278619076785450E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6428652705022770E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.0601239215763066E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.3272717267502294E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.3454498972629025E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5012905960094301E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.0663726674059144E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.3215810855737577E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.1564319187177501E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.1007348208275466E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.8783908493850190E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.1207493008069740E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6120828942729736E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1949475501727030E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   8.5207144170132618E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4809198990606956E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7997337581347239E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.2442972537627616E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.2475667095119623E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.8567892673156263E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1686253189401777E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.9023607309134297E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   9.6083956929217132E-019
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4008764726640836E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.6292426832206526E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.2900233152596634E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.3588365107407149E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5176719083761462E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.0663007777197545E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.2338322755537592E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0201289764284470E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6120828942725979E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1949475501750726E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.6506764955070078E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4809198990576674E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7997337581352069E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   9.0333475475073671E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.2475667095128357E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.3807736139222299E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1686253189391330E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.8709900229478982E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   7.3997288444854400E-019
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4008764726640511E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.2272357820578415E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.2900233152592141E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.6604527851860724E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5176719083753739E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   8.4138591990273179E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.2158833894000703E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6298155795791605E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1103797282891779E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3627030848836439E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.3687362450876811E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.0488952592037336E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.1692996323582316E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6428652705041044E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.5763107080637007E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6428652705024157E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.1539967462308692E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.3259774270598842E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.2686178364710486E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5012905960094816E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.7594091522525888E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.0193564647001184E-017
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.3176531880955044E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.4892560459882406E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   7.5816291419400922E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.4741495266448084E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.2968607613636006E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1949475501737851E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6120828946645700E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4809198990591387E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   7.2599168621437909E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.0929401714025649E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.6541213041983847E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.2475667095130536E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1686253189359812E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7997337581352632E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.2292170625877955E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.2839845328340415E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.8123135555001625E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   8.9673887733701270E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.2900233144442125E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5176719083756726E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4008764726682553E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.5895149158641546E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.4384281962541105E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6120828942723046E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1949475501743283E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6340404101801329E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4809198990583298E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7997337581350057E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.7979126609214713E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.2475667095122361E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   9.4113733673678418E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1686253189391390E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   8.8972559606729742E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.1634016827579810E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4008764726640202E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.6242788749319748E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.2900233152591741E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.7190494121465175E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5176719083755284E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.7336030846452431E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   6.4661923625262196E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.6066619077098910E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.2964713313917531E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1949475501719582E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6120828946640263E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4809198990594520E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.3990188574373179E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.5916427632131282E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.5695196762265936E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.2475667095119125E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1686253189358224E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7997337581345157E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   9.4214284474658421E-019
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.3075423151719355E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.3466936969729153E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.9951429917831276E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.2900233144441793E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5176719083757494E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4008764726681976E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.2120277577229112E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6298155795789171E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1179631531821817E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3627030848831788E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.2299474177446142E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.8502584399232617E-016
 cutting pot. ispin           1 iatom          13 ilm          11 rms   9.9707836897828274E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6428652705041255E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.0970669567069250E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6428652705023035E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5798413000161451E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.3133543681073146E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1513857837739324E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5012905960094794E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.8690392198085657E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.3071131948619162E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.5905759204231564E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.4541875636048884E-017
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.43831075 p =  -429.23239926

       valence  contribution :  s =    -0.29151483 p =    -0.20661511
                                d =    -1.86650585
                                ns      0.00137830
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.03396750
                                   band energy per atom :   -2.3632574995

     coulomb  contribution :   0   1423.96169984  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00002163
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.96172148

     ex.-cor. contribution :   0   -130.12707415  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00206135
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12501280

     eff. pot. contribution     :  -2703.26888990
     total double counting contribution                 :  -1409.43218123

   Total contribution of atom  1 = -3309.46614874
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40530977 p =  -429.16375935

       valence  contribution :  s =    -0.27718405 p =    -0.18985080
                                d =    -1.79954546
                                ns      0.00144246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83420697
                                   band energy per atom :   -2.2651378487

     coulomb  contribution :   0   1423.15726882  1     -0.00010673
                               2      0.00000414  3     -0.00000093
                               4      0.00001848
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15718379

     ex.-cor. contribution :   0   -130.08865107  1     -0.00006773
                               2     -0.00000526  3     -0.00000065
                               4      0.00207334
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08665137

     eff. pot. contribution     :  -2702.65307520
     total double counting contribution                 :  -1409.58254279

   Total contribution of atom  2 = -3309.41674976
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom  3 = -3309.41677403
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom  4 = -3309.41677403
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom  5 = -3309.41677403
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40530977 p =  -429.16375935

       valence  contribution :  s =    -0.27718405 p =    -0.18985080
                                d =    -1.79954546
                                ns      0.00144246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83420697
                                   band energy per atom :   -2.2651378487

     coulomb  contribution :   0   1423.15726882  1     -0.00010673
                               2      0.00000414  3     -0.00000093
                               4      0.00001848
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15718379

     ex.-cor. contribution :   0   -130.08865107  1     -0.00006773
                               2     -0.00000526  3     -0.00000065
                               4      0.00207334
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08665137

     eff. pot. contribution     :  -2702.65307520
     total double counting contribution                 :  -1409.58254279

   Total contribution of atom  6 = -3309.41674976
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom  7 = -3309.41677403
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom  8 = -3309.41677403
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40530977 p =  -429.16375935

       valence  contribution :  s =    -0.27718405 p =    -0.18985080
                                d =    -1.79954546
                                ns      0.00144246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83420697
                                   band energy per atom :   -2.2651378487

     coulomb  contribution :   0   1423.15726882  1     -0.00010673
                               2      0.00000414  3     -0.00000093
                               4      0.00001848
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15718379

     ex.-cor. contribution :   0   -130.08865107  1     -0.00006773
                               2     -0.00000526  3     -0.00000065
                               4      0.00207334
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08665137

     eff. pot. contribution     :  -2702.65307520
     total double counting contribution                 :  -1409.58254279

   Total contribution of atom  9 = -3309.41674976
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom 10 = -3309.41677403
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom 11 = -3309.41677403
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40532186 p =  -429.16378422

       valence  contribution :  s =    -0.27719235 p =    -0.18985333
                                d =    -1.79956863
                                ns      0.00144321
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83427719
                                   band energy per atom :   -2.2651711090

     coulomb  contribution :   0   1423.15787537  1     -0.00010694
                               2      0.00000391  3     -0.00000084
                               4      0.00001858
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15779007

     ex.-cor. contribution :   0   -130.08867394  1     -0.00006807
                               2     -0.00000516  3     -0.00000053
                               4      0.00207408
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08667362

     eff. pot. contribution     :  -2702.65361329
     total double counting contribution                 :  -1409.58249684

   Total contribution of atom 12 = -3309.41677403
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.40530977 p =  -429.16375935

       valence  contribution :  s =    -0.27718405 p =    -0.18985080
                                d =    -1.79954546
                                ns      0.00144246
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83420697
                                   band energy per atom :   -2.2651378487

     coulomb  contribution :   0   1423.15726882  1     -0.00010673
                               2      0.00000414  3     -0.00000093
                               4      0.00001848
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.15718379

     ex.-cor. contribution :   0   -130.08865107  1     -0.00006773
                               2     -0.00000526  3     -0.00000065
                               4      0.00207334
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08665137

     eff. pot. contribution     :  -2702.65307520
     total double counting contribution                 :  -1409.58254279

   Total contribution of atom 13 = -3309.41674976
                                   sum of band energies :  -29.5451777666
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46734004
                                eV  :  -585355.08613515
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:13:31:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:31:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
